output
stringlengths 692
1.73k
⌀ | instruction
float64 | input
stringlengths 102
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# generated using pymatgen
data_CaInHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24936700
_cell_length_b 5.24936700
_cell_length_c 5.24936700
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaInHg2
_chemical_formula_sum 'Ca1 In1 Hg2'
_cell_volume 102.28355438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.75000000 0.75000000 0.75000000 1
Hg Hg3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is CaInHg2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaMgAsO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66529300
_cell_length_b 5.66529300
_cell_length_c 7.20614326
_cell_angle_alpha 76.10575680
_cell_angle_beta 76.10575680
_cell_angle_gamma 106.15042903
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgAsO4F
_chemical_formula_sum 'Ca2 Mg2 As2 O8 F2'
_cell_volume 203.63896380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.66826200 0.33173800 0.25000000 1
Ca Ca1 1 0.33173800 0.66826200 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1
As As4 1 0.32180500 0.67819500 0.25000000 1
As As5 1 0.67819500 0.32180500 0.75000000 1
O O6 1 0.61945600 0.73912800 0.07828400 1
O O7 1 0.26087200 0.38054400 0.42171600 1
O O8 1 0.89795900 0.32807600 0.88034800 1
O O9 1 0.67192400 0.10204100 0.61965200 1
O O10 1 0.10204100 0.67192400 0.11965200 1
O O11 1 0.32807600 0.89795900 0.38034800 1
O O12 1 0.38054400 0.26087200 0.92171600 1
O O13 1 0.73912800 0.61945600 0.57828400 1
F F14 1 0.91828900 0.08171100 0.25000000 1
F F15 1 0.08171100 0.91828900 0.75000000 1
| null | Description: formula is CaMgAsO4F e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_KGdGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73531300
_cell_length_b 6.57123400
_cell_length_c 8.71935641
_cell_angle_alpha 73.01470478
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGdGeS4
_chemical_formula_sum 'K2 Gd2 Ge2 S8'
_cell_volume 369.07915917
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.49036500 0.26828800 0.93362500 1
K K1 1 0.99036500 0.73171200 0.06637500 1
Gd Gd2 1 0.50671000 0.22896700 0.44905600 1
Gd Gd3 1 0.00671000 0.77103300 0.55094400 1
Ge Ge4 1 0.97396100 0.22474100 0.67811000 1
Ge Ge5 1 0.47396100 0.77525900 0.32189000 1
S S6 1 0.41297500 0.57180600 0.57098100 1
S S7 1 0.91297500 0.42819400 0.42901900 1
S S8 1 0.97176100 0.43216100 0.83615200 1
S S9 1 0.47176100 0.56783900 0.16384800 1
S S10 1 0.24269000 0.01711700 0.70498400 1
S S11 1 0.74269000 0.98288300 0.29501600 1
S S12 1 0.23453900 0.02159100 0.27980600 1
S S13 1 0.73453900 0.97840900 0.72019400 1
| null | Description: formula is KGdGeS4 e_above_hull is 0.0 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZnSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88675400
_cell_length_b 6.88675400
_cell_length_c 5.37290662
_cell_angle_alpha 73.72493080
_cell_angle_beta 73.72493080
_cell_angle_gamma 86.56440031
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSiO3
_chemical_formula_sum 'Zn4 Si4 O12'
_cell_volume 234.76130992
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.11600500 0.88399500 0.75000000 1
Zn Zn1 1 0.76852600 0.23147400 0.75000000 1
Zn Zn2 1 0.23147400 0.76852600 0.25000000 1
Zn Zn3 1 0.88399500 0.11600500 0.25000000 1
Si Si4 1 0.38490700 0.21748300 0.23263000 1
Si Si5 1 0.61509300 0.78251700 0.76737000 1
Si Si6 1 0.21748300 0.38490700 0.73263000 1
Si Si7 1 0.78251700 0.61509300 0.26737000 1
O O8 1 0.32820000 0.37560800 0.97017700 1
O O9 1 0.37560800 0.32820000 0.47017700 1
O O10 1 0.62439200 0.67180000 0.52982300 1
O O11 1 0.85539100 0.38428100 0.37426700 1
O O12 1 0.38428100 0.85539100 0.87426700 1
O O13 1 0.96571500 0.78843100 0.14110200 1
O O14 1 0.78843100 0.96571500 0.64110200 1
O O15 1 0.67180000 0.62439200 0.02982300 1
O O16 1 0.14460900 0.61571900 0.62573300 1
O O17 1 0.61571900 0.14460900 0.12573300 1
O O18 1 0.03428500 0.21156900 0.85889800 1
O O19 1 0.21156900 0.03428500 0.35889800 1
| null | Description: formula is ZnSiO3 e_above_hull is 0.0485395550000031 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cd2GaCuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77773821
_cell_length_b 7.77773821
_cell_length_c 7.77773821
_cell_angle_alpha 131.90417031
_cell_angle_beta 131.90417031
_cell_angle_gamma 70.38042163
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2GaCuTe4
_chemical_formula_sum 'Cd2 Ga1 Cu1 Te4'
_cell_volume 255.40394219
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.75000000 0.25000000 0.50000000 1
Cd Cd1 1 0.25000000 0.75000000 0.50000000 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.64169200 0.64169200 0.50683900 1
Te Te5 1 0.35830800 0.86514700 0.00000000 1
Te Te6 1 0.13485300 0.13485300 0.49316100 1
Te Te7 1 0.86514700 0.35830800 0.00000000 1
| null | Description: formula is Cd2GaCuTe4 e_above_hull is 0.0229391962499998 and spacegroup is 121. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiEuBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92507300
_cell_length_b 8.07388200
_cell_length_c 8.62039000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEuBi
_chemical_formula_sum 'Li4 Eu4 Bi4'
_cell_volume 342.78513820
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.16820000 0.92733600 1
Li Li1 1 0.25000000 0.66820000 0.57266400 1
Li Li2 1 0.75000000 0.83180000 0.07266400 1
Li Li3 1 0.75000000 0.33180000 0.42733600 1
Eu Eu4 1 0.25000000 0.00370500 0.28985900 1
Eu Eu5 1 0.25000000 0.50370500 0.21014100 1
Eu Eu6 1 0.75000000 0.99629500 0.71014100 1
Eu Eu7 1 0.75000000 0.49629500 0.78985900 1
Bi Bi8 1 0.25000000 0.27395000 0.59399700 1
Bi Bi9 1 0.25000000 0.77395000 0.90600300 1
Bi Bi10 1 0.75000000 0.72605000 0.40600300 1
Bi Bi11 1 0.75000000 0.22605000 0.09399700 1
| null | Description: formula is LiEuBi e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li3NdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31280862
_cell_length_b 4.31280862
_cell_length_c 6.95297300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000944
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3NdAs2
_chemical_formula_sum 'Li3 Nd1 As2'
_cell_volume 112.00089833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.66666700 0.33333300 0.35551000 1
Li Li2 1 0.33333300 0.66666700 0.64449000 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
As As4 1 0.33333300 0.66666700 0.25758400 1
As As5 1 0.66666700 0.33333300 0.74241600 1
| null | Description: formula is Li3NdAs2 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mn5Ni8Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.00310830
_cell_length_b 14.00310830
_cell_length_c 14.00310830
_cell_angle_alpha 17.33734392
_cell_angle_beta 17.33734392
_cell_angle_gamma 17.33734520
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5Ni8Sn3
_chemical_formula_sum 'Mn5 Ni8 Sn3'
_cell_volume 212.77899583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.12452800 0.12452800 0.12452800 1
Mn Mn1 1 0.37355000 0.37355000 0.37355000 1
Mn Mn2 1 0.62645000 0.62645000 0.62645000 1
Mn Mn3 1 0.87547200 0.87547200 0.87547200 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.81269700 0.81269700 0.81269700 1
Ni Ni6 1 0.06004800 0.06004800 0.06004800 1
Ni Ni7 1 0.31450200 0.31450200 0.31450200 1
Ni Ni8 1 0.56271300 0.56271300 0.56271300 1
Ni Ni9 1 0.43728700 0.43728700 0.43728700 1
Ni Ni10 1 0.68549800 0.68549800 0.68549800 1
Ni Ni11 1 0.93995200 0.93995200 0.93995200 1
Ni Ni12 1 0.18730300 0.18730300 0.18730300 1
Sn Sn13 1 0.25082600 0.25082600 0.25082600 1
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1
Sn Sn15 1 0.74917400 0.74917400 0.74917400 1
| null | Description: formula is Mn5Ni8Sn3 e_above_hull is 0.0308726920321484 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53594000
_cell_length_b 5.58062421
_cell_length_c 7.36255199
_cell_angle_alpha 73.48854989
_cell_angle_beta 72.06133125
_cell_angle_gamma 71.59998549
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn6 O7 F5'
_cell_volume 200.88474206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.68607900 0.69349400 0.83795000 1
Mn Mn1 1 0.33863900 0.33757500 0.67411500 1
Mn Mn2 1 0.67943900 0.61082200 0.31168800 1
Mn Mn3 1 0.32918000 0.33307800 0.16438900 1
Mn Mn4 1 0.99066900 0.98322400 0.50271700 1
Mn Mn5 1 0.97598500 0.04466200 0.99897500 1
O O6 1 0.02522600 0.64365800 0.67217300 1
O O7 1 0.22614100 0.25006500 0.95841400 1
O O8 1 0.77118500 0.79703500 0.02594000 1
O O9 1 0.43041400 0.41296700 0.38123600 1
O O10 1 0.97328300 0.32164200 0.32841400 1
O O11 1 0.64506100 0.03053200 0.67317000 1
O O12 1 0.68306900 0.34469100 0.00296900 1
F F13 1 0.36565300 0.92272900 0.33901600 1
F F14 1 0.89241600 0.84996800 0.30576700 1
F F15 1 0.57325600 0.57728700 0.64211700 1
F F16 1 0.11265800 0.10562900 0.69068600 1
F F17 1 0.30164500 0.74094400 0.99026100 1
| null | Description: formula is Mn6O7F5 e_above_hull is 0.054790605763892 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_InPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17524968
_cell_length_b 6.17524968
_cell_length_c 6.17524968
_cell_angle_alpha 124.27386462
_cell_angle_beta 124.27386462
_cell_angle_gamma 82.74426091
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPS4
_chemical_formula_sum 'In1 P1 S4'
_cell_volume 154.39685588
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.75000000 0.25000000 0.50000000 1
S S2 1 0.63676800 0.17350000 0.07386900 1
S S3 1 0.09963200 0.56289900 0.92613100 1
S S4 1 0.43710100 0.36323200 0.53673300 1
S S5 1 0.82650000 0.90036800 0.46326700 1
| null | Description: formula is InPS4 e_above_hull is 0.0 and spacegroup is 82. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49240700
_cell_length_b 3.49240700
_cell_length_c 9.51462200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiO2
_chemical_formula_sum 'Li2 Bi2 O4'
_cell_volume 116.04895638
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Bi Bi2 1 0.50000000 0.00000000 0.81464600 1
Bi Bi3 1 0.00000000 0.50000000 0.18535400 1
O O4 1 0.50000000 0.00000000 0.59685200 1
O O5 1 0.00000000 0.50000000 0.40314800 1
O O6 1 0.00000000 0.50000000 0.82832700 1
O O7 1 0.50000000 0.00000000 0.17167300 1
| null | Description: formula is LiBiO2 e_above_hull is 0.0428906243749995 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_LuFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01463109
_cell_length_b 5.01463109
_cell_length_c 6.84280100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.20617121
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuFe2Co2B
_chemical_formula_sum 'Lu2 Fe4 Co4 B2'
_cell_volume 148.70874565
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.99715300 1
Lu Lu1 1 0.00000000 0.00000000 0.50594800 1
Fe Fe2 1 0.50000000 0.00000000 0.28605500 1
Fe Fe3 1 0.00000000 0.50000000 0.28605500 1
Fe Fe4 1 0.66773900 0.33226100 0.99686000 1
Fe Fe5 1 0.33226100 0.66773900 0.99686000 1
Co Co6 1 0.50000000 0.50000000 0.71362600 1
Co Co7 1 0.50000000 0.00000000 0.71231900 1
Co Co8 1 0.00000000 0.50000000 0.71231900 1
Co Co9 1 0.50000000 0.50000000 0.28740500 1
B B10 1 0.66525500 0.33474500 0.50283400 1
B B11 1 0.33474500 0.66525500 0.50283400 1
| null | Description: formula is LuFe2Co2B e_above_hull is 0.0082646924479163 and spacegroup is 35. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrTiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94176161
_cell_length_b 7.94176161
_cell_length_c 7.94176161
_cell_angle_alpha 152.38779941
_cell_angle_beta 152.38779941
_cell_angle_gamma 39.44725537
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTiAs
_chemical_formula_sum 'Zr2 Ti2 As2'
_cell_volume 107.40589758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.67957900 0.67957900 0.00000000 1
Zr Zr1 1 0.32042100 0.32042100 0.00000000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.00000000 0.50000000 0.50000000 1
As As4 1 0.12878000 0.12878000 0.00000000 1
As As5 1 0.87122000 0.87122000 0.00000000 1
| null | Description: formula is ZrTiAs e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_PrCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13511521
_cell_length_b 5.13511521
_cell_length_c 4.10263600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998988
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCu5
_chemical_formula_sum 'Pr1 Cu5'
_cell_volume 93.69017427
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.33333300 0.66666700 0.00000000 1
Cu Cu2 1 0.66666700 0.33333300 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is PrCu5 e_above_hull is 0.0 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96660433
_cell_length_b 8.96660433
_cell_length_c 8.96660433
_cell_angle_alpha 149.58608954
_cell_angle_beta 131.17593148
_cell_angle_gamma 58.61647897
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3(AgSn)4
_chemical_formula_sum 'Nd3 Ag4 Sn4'
_cell_volume 272.60234220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.50000000 1
Nd Nd1 1 0.87038000 0.87038000 0.00000000 1
Nd Nd2 1 0.12962000 0.12962000 0.00000000 1
Ag Ag3 1 0.47461900 0.66997900 0.80464100 1
Ag Ag4 1 0.86533800 0.66997900 0.19535900 1
Ag Ag5 1 0.13466200 0.33002100 0.80464100 1
Ag Ag6 1 0.52538100 0.33002100 0.19535900 1
Sn Sn7 1 0.28498600 0.78498600 0.50000000 1
Sn Sn8 1 0.71501400 0.21501400 0.50000000 1
Sn Sn9 1 0.80583700 0.50000000 0.30583700 1
Sn Sn10 1 0.19416300 0.50000000 0.69416300 1
| null | Description: formula is Nd3(AgSn)4 e_above_hull is 0.0 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrTiMn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84230822
_cell_length_b 4.84230822
_cell_length_c 8.04265100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000307
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTiMn4
_chemical_formula_sum 'Zr2 Ti2 Mn8'
_cell_volume 163.31824390
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666700 0.33333300 0.56923700 1
Zr Zr1 1 0.33333300 0.66666700 0.43076300 1
Ti Ti2 1 0.33333300 0.66666700 0.05889400 1
Ti Ti3 1 0.66666700 0.33333300 0.94110600 1
Mn Mn4 1 0.82876000 0.17124000 0.24069100 1
Mn Mn5 1 0.82876000 0.65751900 0.24069100 1
Mn Mn6 1 0.34248100 0.17124000 0.24069100 1
Mn Mn7 1 0.17124000 0.82876000 0.75930900 1
Mn Mn8 1 0.17124000 0.34248100 0.75930900 1
Mn Mn9 1 0.65751900 0.82876000 0.75930900 1
Mn Mn10 1 0.00000000 0.00000000 0.50000000 1
Mn Mn11 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is ZrTiMn4 e_above_hull is 0.0143491554166672 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrCaNbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65998802
_cell_length_b 5.65998802
_cell_length_c 5.65998802
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaNbFeO6
_chemical_formula_sum 'Sr1 Ca1 Nb1 Fe1 O6'
_cell_volume 128.21284523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.74968332 0.25031668 0.25031668 1
O O5 1 0.25031668 0.74968332 0.74968332 1
O O6 1 0.74968332 0.25031668 0.74968332 1
O O7 1 0.25031668 0.74968332 0.25031668 1
O O8 1 0.74968332 0.74968332 0.25031668 1
O O9 1 0.25031668 0.25031668 0.74968332 1
| null | Description: formula is SrCaNbFeO6 e_above_hull is 0.0579555384999999 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12882726
_cell_length_b 7.12882726
_cell_length_c 7.12882693
_cell_angle_alpha 33.11443720
_cell_angle_beta 33.11443720
_cell_angle_gamma 33.11443092
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSmS2
_chemical_formula_sum 'La1 Sm1 S2'
_cell_volume 96.24227183
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.24638500 0.24638500 0.24638500 1
S S3 1 0.75361500 0.75361500 0.75361500 1
| null | Description: formula is LaSmS2 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZnTeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10137900
_cell_length_b 5.35242200
_cell_length_c 9.20584400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnTeMoO6
_chemical_formula_sum 'Zn2 Te2 Mo2 O12'
_cell_volume 251.36311421
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.52492900 1
Zn Zn1 1 0.00000000 0.00000000 0.47507100 1
Te Te2 1 0.00000000 0.50000000 0.25998100 1
Te Te3 1 0.50000000 0.00000000 0.74001900 1
Mo Mo4 1 0.00000000 0.50000000 0.80698100 1
Mo Mo5 1 0.50000000 0.00000000 0.19301900 1
O O6 1 0.22056000 0.32600800 0.39686000 1
O O7 1 0.77944000 0.67399200 0.39686000 1
O O8 1 0.73719000 0.67937600 0.70586300 1
O O9 1 0.27944000 0.82600800 0.60314000 1
O O10 1 0.65690200 0.78757300 0.07982900 1
O O11 1 0.84309800 0.28757300 0.92017100 1
O O12 1 0.26281000 0.32062400 0.70586300 1
O O13 1 0.72056000 0.17399200 0.60314000 1
O O14 1 0.23719000 0.82062400 0.29413700 1
O O15 1 0.76281000 0.17937600 0.29413700 1
O O16 1 0.15690200 0.71242700 0.92017100 1
O O17 1 0.34309800 0.21242700 0.07982900 1
| null | Description: formula is ZnTeMoO6 e_above_hull is 0.0131052003240794 and spacegroup is 18. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88204800
_cell_length_b 3.88204800
_cell_length_c 3.88204800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIn
_chemical_formula_sum 'Nd1 In1'
_cell_volume 58.50361506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is NdIn e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mn7BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55757006
_cell_length_b 6.55757006
_cell_length_c 7.62523871
_cell_angle_alpha 54.85423167
_cell_angle_beta 54.85423167
_cell_angle_gamma 69.99874848
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7BiO12
_chemical_formula_sum 'Mn7 Bi1 O12'
_cell_volume 219.21065533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00553100 0.00553100 0.48972600 1
Mn Mn1 1 0.50034000 0.50034000 0.00256500 1
Mn Mn2 1 0.49664500 0.49664500 0.50202400 1
Mn Mn3 1 0.51421200 0.99814300 0.99912100 1
Mn Mn4 1 0.99814300 0.51421200 0.99912100 1
Mn Mn5 1 0.50012900 0.99782300 0.49705800 1
Mn Mn6 1 0.99782300 0.50012900 0.49705800 1
Bi Bi7 1 0.03263800 0.03263800 0.98769800 1
O O8 1 0.83495400 0.83495400 0.85030300 1
O O9 1 0.18942700 0.18942700 0.48762600 1
O O10 1 0.17424100 0.17424100 0.12219200 1
O O11 1 0.82630500 0.82630500 0.48096600 1
O O12 1 0.68260000 0.30020000 0.83705700 1
O O13 1 0.30020000 0.68260000 0.83705700 1
O O14 1 0.47568500 0.13002000 0.68739200 1
O O15 1 0.13002000 0.47568500 0.68739200 1
O O16 1 0.32304100 0.70666600 0.16201200 1
O O17 1 0.70666600 0.32304100 0.16201200 1
O O18 1 0.49969300 0.86010400 0.32830900 1
O O19 1 0.86010400 0.49969300 0.32830900 1
| null | Description: formula is Mn7BiO12 e_above_hull is 0.0380739587187619 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05240665
_cell_length_b 5.05240665
_cell_length_c 5.05240665
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCr2
_chemical_formula_sum 'Zr2 Cr4'
_cell_volume 91.19686205
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.25000000 0.25000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Cr Cr2 1 0.62500000 0.62500000 0.12500000 1
Cr Cr3 1 0.62500000 0.12500000 0.62500000 1
Cr Cr4 1 0.12500000 0.62500000 0.62500000 1
Cr Cr5 1 0.62500000 0.62500000 0.62500000 1
| null | Description: formula is ZrCr2 e_above_hull is 0.0 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2AgAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35260803
_cell_length_b 7.35260803
_cell_length_c 7.35260803
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgAsCl6
_chemical_formula_sum 'K2 Ag1 As1 Cl6'
_cell_volume 281.06660342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75853900 0.24146100 0.24146100 1
Cl Cl5 1 0.24146100 0.24146100 0.75853900 1
Cl Cl6 1 0.24146100 0.75853900 0.75853900 1
Cl Cl7 1 0.24146100 0.75853900 0.24146100 1
Cl Cl8 1 0.75853900 0.24146100 0.75853900 1
Cl Cl9 1 0.75853900 0.75853900 0.24146100 1
| null | Description: formula is K2AgAsCl6 e_above_hull is 0.0137365942500014 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2Cu2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21889795
_cell_length_b 5.21889795
_cell_length_c 5.45524065
_cell_angle_alpha 104.29642476
_cell_angle_beta 104.29642476
_cell_angle_gamma 112.43785564
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cu2TeO6
_chemical_formula_sum 'Li2 Cu2 Te1 O6'
_cell_volume 123.04798617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.80926800 0.19073200 0.50000000 1
Li Li1 1 0.19073200 0.80926800 0.50000000 1
Cu Cu2 1 0.33607100 0.66392900 0.00000000 1
Cu Cu3 1 0.66392900 0.33607100 0.00000000 1
Te Te4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.76291900 0.76291900 0.17689900 1
O O6 1 0.23708100 0.23708100 0.82310100 1
O O7 1 0.02316900 0.35561000 0.24635000 1
O O8 1 0.35561000 0.02316900 0.24635000 1
O O9 1 0.97683100 0.64439000 0.75365000 1
O O10 1 0.64439000 0.97683100 0.75365000 1
| null | Description: formula is Li2Cu2TeO6 e_above_hull is 0.055621909772725 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_KBa2Bi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57884223
_cell_length_b 11.57884223
_cell_length_c 11.57884223
_cell_angle_alpha 158.23587119
_cell_angle_beta 158.23587119
_cell_angle_gamma 30.97006256
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBa2Bi2O7
_chemical_formula_sum 'K1 Ba2 Bi2 O7'
_cell_volume 213.27814232
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.68613900 0.68613900 0.00000000 1
Ba Ba1 1 0.50503100 0.50503100 0.00000000 1
Ba Ba2 1 0.31113900 0.31113900 0.00000000 1
Bi Bi3 1 0.90279400 0.90279400 0.00000000 1
Bi Bi4 1 0.10332900 0.10332900 0.00000000 1
O O5 1 0.80785200 0.80785200 0.00000000 1
O O6 1 0.19713100 0.19713100 0.00000000 1
O O7 1 0.90354900 0.40354900 0.50000000 1
O O8 1 0.40354900 0.90354900 0.50000000 1
O O9 1 0.08980300 0.58980300 0.50000000 1
O O10 1 0.58980300 0.08980300 0.50000000 1
O O11 1 0.99988100 0.99988100 0.00000000 1
| null | Description: formula is KBa2Bi2O7 e_above_hull is 0.0 and spacegroup is 107. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2Te4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45073080
_cell_length_b 8.45073080
_cell_length_c 8.45073080
_cell_angle_alpha 109.55082906
_cell_angle_beta 109.55082906
_cell_angle_gamma 109.31212083
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Te4Pb
_chemical_formula_sum 'La4 Te8 Pb2'
_cell_volume 464.57774404
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.37500000 0.99620600 0.12120600 1
La La1 1 0.87500000 0.25379400 0.87879400 1
La La2 1 0.74620600 0.62500000 0.62120600 1
La La3 1 0.00379400 0.12500000 0.37879400 1
Te Te4 1 0.11803300 0.52199300 0.74797100 1
Te Te5 1 0.12006200 0.02402200 0.75202900 1
Te Te6 1 0.63196700 0.87993800 0.90396000 1
Te Te7 1 0.27199300 0.36803300 0.24797100 1
Te Te8 1 0.47800700 0.22597800 0.59604000 1
Te Te9 1 0.77402200 0.37006200 0.25202900 1
Te Te10 1 0.62993800 0.88196700 0.40396000 1
Te Te11 1 0.97597800 0.72800700 0.09604000 1
Pb Pb12 1 0.25000000 0.75000000 0.50000000 1
Pb Pb13 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is La2Te4Pb e_above_hull is 0.0304466026785705 and spacegroup is 122. Generate the CIF file for this compound. |
# generated using pymatgen
data_Eu3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69872882
_cell_length_b 6.69872882
_cell_length_c 10.70741000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.02399652
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3Sn5
_chemical_formula_sum 'Eu6 Sn10'
_cell_volume 471.60717970
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.79737700 0.20262300 0.00000000 1
Eu Eu1 1 0.20262300 0.79737700 0.00000000 1
Eu Eu2 1 0.20262300 0.79737700 0.50000000 1
Eu Eu3 1 0.79737700 0.20262300 0.50000000 1
Eu Eu4 1 0.62776400 0.62776400 0.25000000 1
Eu Eu5 1 0.37223600 0.37223600 0.75000000 1
Sn Sn6 1 0.07461000 0.49627500 0.25000000 1
Sn Sn7 1 0.92539100 0.50372500 0.75000000 1
Sn Sn8 1 0.49627500 0.07460900 0.25000000 1
Sn Sn9 1 0.50372500 0.92539100 0.75000000 1
Sn Sn10 1 0.02749800 0.02749800 0.25000000 1
Sn Sn11 1 0.97250200 0.97250200 0.75000000 1
Sn Sn12 1 0.30884500 0.30884500 0.05033100 1
Sn Sn13 1 0.69115500 0.69115500 0.94966900 1
Sn Sn14 1 0.69115500 0.69115500 0.55033100 1
Sn Sn15 1 0.30884500 0.30884500 0.44966900 1
| null | Description: formula is Eu3Sn5 e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na3PaF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75608777
_cell_length_b 6.75608777
_cell_length_c 6.75608777
_cell_angle_alpha 131.70435452
_cell_angle_beta 131.70435452
_cell_angle_gamma 70.69636948
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3PaF8
_chemical_formula_sum 'Na3 Pa1 F8'
_cell_volume 168.38090869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.75000000 0.50000000 1
Na Na1 1 0.75000000 0.25000000 0.50000000 1
Na Na2 1 0.50000000 0.50000000 0.00000000 1
Pa Pa3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.88417500 0.88417500 0.53529400 1
F F5 1 0.65111900 0.65111900 0.53529400 1
F F6 1 0.11582500 0.11582500 0.46470600 1
F F7 1 0.11582500 0.65111900 0.00000000 1
F F8 1 0.34888100 0.34888100 0.46470600 1
F F9 1 0.34888100 0.88417500 0.00000000 1
F F10 1 0.88417500 0.34888100 0.00000000 1
F F11 1 0.65111900 0.11582500 0.00000000 1
| null | Description: formula is Na3PaF8 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_La(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70778113
_cell_length_b 6.70778113
_cell_length_c 6.70778113
_cell_angle_alpha 126.88190948
_cell_angle_beta 126.88190948
_cell_angle_gamma 78.44342658
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(PdO2)2
_chemical_formula_sum 'La2 Pd4 O8'
_cell_volume 186.97383122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.25000000 0.50000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.37500000 0.62500000 0.25000000 1
Pd Pd3 1 0.87500000 0.62500000 0.25000000 1
Pd Pd4 1 0.37500000 0.62500000 0.75000000 1
Pd Pd5 1 0.37500000 0.12500000 0.75000000 1
O O6 1 0.59428400 0.95109200 0.94798700 1
O O7 1 0.39629700 0.84428400 0.14319200 1
O O8 1 0.70109200 0.25310400 0.85680800 1
O O9 1 0.00310400 0.64629700 0.05201300 1
O O10 1 0.15571600 0.29890800 0.55201300 1
O O11 1 0.35370300 0.40571600 0.35680800 1
O O12 1 0.74689600 0.60370300 0.44798700 1
O O13 1 0.04890800 0.99689600 0.64319200 1
| null | Description: formula is La(PdO2)2 e_above_hull is 0.0 and spacegroup is 88. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrTiNb2Bi2PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94930592
_cell_length_b 3.94930592
_cell_length_c 16.75051455
_cell_angle_alpha 83.22988050
_cell_angle_beta 83.22988050
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTiNb2Bi2PbO12
_chemical_formula_sum 'Sr1 Ti1 Nb2 Bi2 Pb1 O12'
_cell_volume 257.60174118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.94034400 0.94034400 0.11931300 1
Ti Ti1 1 0.49914400 0.49914400 0.00171300 1
Nb Nb2 1 0.62861800 0.62861800 0.74276500 1
Nb Nb3 1 0.37271000 0.37271000 0.25458100 1
Bi Bi4 1 0.21238000 0.21238000 0.57524000 1
Bi Bi5 1 0.78667300 0.78667300 0.42665500 1
Pb Pb6 1 0.05757000 0.05757000 0.88485900 1
O O7 1 0.55987100 0.55987100 0.88025800 1
O O8 1 0.43961900 0.43961900 0.12076300 1
O O9 1 0.24986100 0.74986100 0.50027800 1
O O10 1 0.74986100 0.24986100 0.50027800 1
O O11 1 0.12179500 0.62179500 0.75641100 1
O O12 1 0.38070500 0.88070500 0.23858900 1
O O13 1 0.88070500 0.38070500 0.23858900 1
O O14 1 0.62179500 0.12179500 0.75641100 1
O O15 1 0.68627200 0.68627200 0.62745600 1
O O16 1 0.31517300 0.31517300 0.36965400 1
O O17 1 0.99845300 0.49845300 0.00309400 1
O O18 1 0.49845300 0.99845300 0.00309400 1
| null | Description: formula is SrTiNb2Bi2PbO12 e_above_hull is 0.0385193823684169 and spacegroup is 107. Generate the CIF file for this compound. |
# generated using pymatgen
data_FeAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08263700
_cell_length_b 3.08263729
_cell_length_c 12.59072500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000761
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeAgO2
_chemical_formula_sum 'Fe2 Ag2 O4'
_cell_volume 103.61583984
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.50000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.66666600 0.33333300 0.75000000 1
Ag Ag3 1 0.33333300 0.66666700 0.25000000 1
O O4 1 0.33333300 0.66666700 0.41811800 1
O O5 1 0.66666600 0.33333300 0.91811800 1
O O6 1 0.66666600 0.33333300 0.58188100 1
O O7 1 0.33333300 0.66666700 0.08188200 1
| null | Description: formula is FeAgO2 e_above_hull is 0.0059597581250008 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd(BOs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62822800
_cell_length_b 7.62822800
_cell_length_c 4.00770800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(BOs)4
_chemical_formula_sum 'Nd2 B8 Os8'
_cell_volume 233.20797714
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.00000000 1
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1
B B2 1 0.66429400 0.78059000 0.61101600 1
B B3 1 0.16429400 0.28059000 0.88898400 1
B B4 1 0.28059000 0.83570600 0.11101600 1
B B5 1 0.71941000 0.16429400 0.11101600 1
B B6 1 0.33570600 0.21941000 0.61101600 1
B B7 1 0.83570600 0.71941000 0.88898400 1
B B8 1 0.21941000 0.66429400 0.38898400 1
B B9 1 0.78059000 0.33570600 0.38898400 1
Os Os10 1 0.35387500 0.10661600 0.11225500 1
Os Os11 1 0.64612500 0.89338400 0.11225500 1
Os Os12 1 0.60661600 0.14612500 0.61225500 1
Os Os13 1 0.10661600 0.64612500 0.88774500 1
Os Os14 1 0.14612500 0.39338400 0.38774500 1
Os Os15 1 0.85387500 0.60661600 0.38774500 1
Os Os16 1 0.89338400 0.35387500 0.88774500 1
Os Os17 1 0.39338400 0.85387500 0.61225500 1
| null | Description: formula is Nd(BOs)4 e_above_hull is 0.0 and spacegroup is 86. Generate the CIF file for this compound. |
# generated using pymatgen
data_GdTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63576257
_cell_length_b 6.63576257
_cell_length_c 5.12911077
_cell_angle_alpha 69.71555714
_cell_angle_beta 69.71555714
_cell_angle_gamma 115.25049859
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTaO4
_chemical_formula_sum 'Gd2 Ta2 O8'
_cell_volume 155.67709178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.63179100 0.36820900 0.75000000 1
Gd Gd1 1 0.36820900 0.63179100 0.25000000 1
Ta Ta2 1 0.10027100 0.89972900 0.75000000 1
Ta Ta3 1 0.89972900 0.10027100 0.25000000 1
O O4 1 0.79098600 0.72757600 0.20812600 1
O O5 1 0.27242400 0.20901400 0.29187400 1
O O6 1 0.20901400 0.27242400 0.79187400 1
O O7 1 0.72757600 0.79098600 0.70812600 1
O O8 1 0.36229900 0.94671500 0.84041700 1
O O9 1 0.05328500 0.63770100 0.65958300 1
O O10 1 0.63770100 0.05328500 0.15958300 1
O O11 1 0.94671500 0.36229900 0.34041700 1
| null | Description: formula is GdTaO4 e_above_hull is 0.0057823825000014 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrCu2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53363917
_cell_length_b 4.53363917
_cell_length_c 4.53363917
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu2Hg
_chemical_formula_sum 'Zr1 Cu2 Hg1'
_cell_volume 65.89096342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is ZrCu2Hg e_above_hull is 0.0238923309803924 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87889527
_cell_length_b 5.87889527
_cell_length_c 7.29031336
_cell_angle_alpha 74.41374051
_cell_angle_beta 74.41374051
_cell_angle_gamma 30.57613424
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mg
_chemical_formula_sum 'Li4 Mg2'
_cell_volume 123.09693623
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.99894400 0.99894400 0.00147500 1
Li Li1 1 0.27790500 0.27790500 0.94390600 1
Li Li2 1 0.66567500 0.66567500 0.66825600 1
Li Li3 1 0.33330800 0.33330800 0.33437700 1
Mg Mg4 1 0.94248900 0.94248900 0.61458300 1
Mg Mg5 1 0.61501300 0.61501300 0.27073500 1
| null | Description: formula is Li2Mg e_above_hull is 0.0077953816666667 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80269900
_cell_length_b 5.80269900
_cell_length_c 5.80269900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2
_chemical_formula_sum 'C4 O8'
_cell_volume 195.38450985
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 0.50000000 0.00000000 0.50000000 1
C C2 1 0.50000000 0.50000000 0.00000000 1
C C3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.11693400 0.11693400 0.11693400 1
O O5 1 0.38306600 0.88306600 0.61693400 1
O O6 1 0.61693400 0.38306600 0.88306600 1
O O7 1 0.88306600 0.61693400 0.38306600 1
O O8 1 0.88306600 0.88306600 0.88306600 1
O O9 1 0.61693400 0.11693400 0.38306600 1
O O10 1 0.38306600 0.61693400 0.11693400 1
O O11 1 0.11693400 0.38306600 0.61693400 1
| null | Description: formula is CO2 e_above_hull is 0.0 and spacegroup is 205. Generate the CIF file for this compound. |
# generated using pymatgen
data_Eu2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47014300
_cell_length_b 4.47014300
_cell_length_c 10.10238400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CuTe4
_chemical_formula_sum 'Eu2 Cu1 Te4'
_cell_volume 201.86763976
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.25940300 1
Eu Eu1 1 0.50000000 0.00000000 0.74059700 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Te Te3 1 0.50000000 0.00000000 0.35857700 1
Te Te4 1 0.00000000 0.50000000 0.64142300 1
Te Te5 1 0.50000000 0.50000000 0.00000000 1
Te Te6 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Eu2CuTe4 e_above_hull is 0.0 and spacegroup is 115. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45388032
_cell_length_b 5.45388032
_cell_length_c 9.00283000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(MnSn)6
_chemical_formula_sum 'Er1 Mn6 Sn6'
_cell_volume 231.91074518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.75139200 1
Mn Mn2 1 0.50000000 0.00000000 0.75139200 1
Mn Mn3 1 0.00000000 0.50000000 0.75139200 1
Mn Mn4 1 0.50000000 0.50000000 0.24860800 1
Mn Mn5 1 0.50000000 0.00000000 0.24860800 1
Mn Mn6 1 0.00000000 0.50000000 0.24860800 1
Sn Sn7 1 0.66666700 0.33333300 0.00000000 1
Sn Sn8 1 0.33333300 0.66666700 0.00000000 1
Sn Sn9 1 0.66666700 0.33333300 0.50000000 1
Sn Sn10 1 0.33333300 0.66666700 0.50000000 1
Sn Sn11 1 0.00000000 0.00000000 0.66665300 1
Sn Sn12 1 0.00000000 0.00000000 0.33334700 1
| null | Description: formula is Er(MnSn)6 e_above_hull is 0.0 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaEuZrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76711170
_cell_length_b 5.76711170
_cell_length_c 5.76711170
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuZrSbO6
_chemical_formula_sum 'Na1 Eu1 Zr1 Sb1 O6'
_cell_volume 135.63135208
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75620003 0.24379997 0.24379997 1
O O5 1 0.24379997 0.75620003 0.75620003 1
O O6 1 0.75620003 0.24379997 0.75620003 1
O O7 1 0.24379997 0.75620003 0.24379997 1
O O8 1 0.75620003 0.75620003 0.24379997 1
O O9 1 0.24379997 0.24379997 0.75620003 1
| null | Description: formula is NaEuZrSbO6 e_above_hull is 0.0484315107499995 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nb(ZnGa)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64328465
_cell_length_b 5.64328465
_cell_length_c 5.64328504
_cell_angle_alpha 58.08257780
_cell_angle_beta 58.08257780
_cell_angle_gamma 58.08258247
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb(ZnGa)3
_chemical_formula_sum 'Nb1 Zn3 Ga3'
_cell_volume 121.49411407
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.00000000 0.00000000 0.50000000 1
Zn Zn2 1 0.50000000 0.00000000 0.00000000 1
Zn Zn3 1 0.00000000 0.50000000 0.00000000 1
Ga Ga4 1 0.50000000 0.50000000 0.00000000 1
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1
| null | Description: formula is Nb(ZnGa)3 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2TlCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83123164
_cell_length_b 7.83123164
_cell_length_c 7.83123164
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlCuBr6
_chemical_formula_sum 'Cs2 Tl1 Cu1 Br6'
_cell_volume 339.60588945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.73686000 0.26314000 0.26314000 1
Br Br5 1 0.26314000 0.26314000 0.73686000 1
Br Br6 1 0.26314000 0.73686000 0.73686000 1
Br Br7 1 0.26314000 0.73686000 0.26314000 1
Br Br8 1 0.73686000 0.26314000 0.73686000 1
Br Br9 1 0.73686000 0.73686000 0.26314000 1
| null | Description: formula is Cs2TlCuBr6 e_above_hull is 0.0142635003750015 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61740409
_cell_length_b 6.61740409
_cell_length_c 6.61740409
_cell_angle_alpha 135.43856724
_cell_angle_beta 98.51819529
_cell_angle_gamma 98.01185512
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAl7Fe5
_chemical_formula_sum 'Tb1 Al7 Fe5'
_cell_volume 188.14494397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00489000 0.00000000 0.00489000 1
Al Al1 1 0.65947200 0.00000000 0.65947200 1
Al Al2 1 0.33976400 0.00000000 0.33976400 1
Al Al3 1 0.33416200 0.34265100 0.99151100 1
Al Al4 1 0.64886100 0.65734900 0.99151100 1
Al Al5 1 0.77363400 0.50000000 0.27363400 1
Al Al6 1 0.79301300 0.28870500 0.50430800 1
Al Al7 1 0.21560300 0.71129500 0.50430800 1
Fe Fe8 1 0.49900000 0.49822300 0.49665300 1
Fe Fe9 1 0.49900000 0.00234700 0.00077600 1
Fe Fe10 1 0.99843000 0.99765300 0.49665300 1
Fe Fe11 1 0.99843000 0.50177700 0.00077600 1
Fe Fe12 1 0.23574300 0.50000000 0.73574300 1
| null | Description: formula is TbAl7Fe5 e_above_hull is 0.0122425738461515 and spacegroup is 44. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06984873
_cell_length_b 5.06984873
_cell_length_c 4.72457100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000948
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ZrF6
_chemical_formula_sum 'Li2 Zr1 F6'
_cell_volume 105.16784437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666700 0.33333300 0.50000000 1
Li Li1 1 0.33333300 0.66666700 0.50000000 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.00000000 0.32739600 0.25571400 1
F F4 1 0.67260400 0.67260400 0.25571400 1
F F5 1 0.00000000 0.67260400 0.74428600 1
F F6 1 0.67260400 0.00000000 0.74428600 1
F F7 1 0.32739600 0.32739600 0.74428600 1
F F8 1 0.32739600 0.00000000 0.25571400 1
| null | Description: formula is Li2ZrF6 e_above_hull is 0.0 and spacegroup is 162. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sm2Al4Fe13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49796801
_cell_length_b 6.49796801
_cell_length_c 6.49796878
_cell_angle_alpha 82.27958226
_cell_angle_beta 82.27958226
_cell_angle_gamma 82.27958396
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Al4Fe13
_chemical_formula_sum 'Sm2 Al4 Fe13'
_cell_volume 267.52000566
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.65383700 0.65383700 0.65383700 1
Sm Sm1 1 0.34462500 0.34462500 0.34462500 1
Al Al2 1 0.09056800 0.09056800 0.09056800 1
Al Al3 1 0.99582600 0.99582600 0.51170100 1
Al Al4 1 0.51170100 0.99582600 0.99582600 1
Al Al5 1 0.99582600 0.51170100 0.99582600 1
Fe Fe6 1 0.71147400 0.29185600 0.00190600 1
Fe Fe7 1 0.00190600 0.71147400 0.29185600 1
Fe Fe8 1 0.29185600 0.00190600 0.71147400 1
Fe Fe9 1 0.00190600 0.29185600 0.71147400 1
Fe Fe10 1 0.71147400 0.00190600 0.29185600 1
Fe Fe11 1 0.29185600 0.71147400 0.00190600 1
Fe Fe12 1 0.33791500 0.33791500 0.84021300 1
Fe Fe13 1 0.84021300 0.33791500 0.33791500 1
Fe Fe14 1 0.33791500 0.84021300 0.33791500 1
Fe Fe15 1 0.65711700 0.65711700 0.16562800 1
Fe Fe16 1 0.16562800 0.65711700 0.65711700 1
Fe Fe17 1 0.65711700 0.16562800 0.65711700 1
Fe Fe18 1 0.90124100 0.90124100 0.90124100 1
| null | Description: formula is Sm2Al4Fe13 e_above_hull is 0.0668343801754396 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li3HoSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54263808
_cell_length_b 4.54263808
_cell_length_c 7.14971900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000116
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3HoSb2
_chemical_formula_sum 'Li3 Ho1 Sb2'
_cell_volume 127.77205339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666700 0.33333300 0.35107800 1
Li Li1 1 0.33333300 0.66666700 0.64892200 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Ho Ho3 1 0.00000000 0.00000000 0.00000000 1
Sb Sb4 1 0.66666700 0.33333300 0.75383100 1
Sb Sb5 1 0.33333300 0.66666700 0.24616900 1
| null | Description: formula is Li3HoSb2 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_V2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61865800
_cell_length_b 4.79729300
_cell_length_c 11.55150800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2O5
_chemical_formula_sum 'V4 O10'
_cell_volume 200.53143762
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.61173300 0.64949600 1
V V1 1 0.50000000 0.38826700 0.85050400 1
V V2 1 0.50000000 0.38826700 0.14949600 1
V V3 1 0.00000000 0.61173300 0.35050400 1
O O4 1 0.50000000 0.51171700 0.68183600 1
O O5 1 0.00000000 0.48828300 0.81816400 1
O O6 1 0.00000000 0.48828300 0.18183600 1
O O7 1 0.50000000 0.51171700 0.31816400 1
O O8 1 0.00000000 0.94713300 0.35497600 1
O O9 1 0.50000000 0.05286700 0.14502400 1
O O10 1 0.50000000 0.05286700 0.85497600 1
O O11 1 0.50000000 0.49873000 0.00000000 1
O O12 1 0.00000000 0.50127000 0.50000000 1
O O13 1 0.00000000 0.94713300 0.64502400 1
| null | Description: formula is V2O5 e_above_hull is 0.0 and spacegroup is 59. Generate the CIF file for this compound. |
# generated using pymatgen
data_Y2Al3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41470366
_cell_length_b 5.41470366
_cell_length_c 5.41470376
_cell_angle_alpha 61.01157127
_cell_angle_beta 61.01157127
_cell_angle_gamma 61.01157299
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Al3Fe
_chemical_formula_sum 'Y2 Al3 Fe1'
_cell_volume 114.81348684
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.62581100 0.62581100 0.62581100 1
Y Y1 1 0.37418900 0.37418900 0.37418900 1
Al Al2 1 0.00000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Y2Al3Fe e_above_hull is 0.0105442562500011 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_GeBi4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41269391
_cell_length_b 4.41269391
_cell_length_c 24.67139900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999866
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeBi4Te7
_chemical_formula_sum 'Ge1 Bi4 Te7'
_cell_volume 416.03706251
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.33333300 0.66666700 0.84723400 1
Bi Bi2 1 0.66666700 0.33333300 0.41658600 1
Bi Bi3 1 0.33333300 0.66666700 0.58341400 1
Bi Bi4 1 0.66666700 0.33333300 0.15276600 1
Te Te5 1 0.66666700 0.33333300 0.93237800 1
Te Te6 1 0.00000000 0.00000000 0.50000000 1
Te Te7 1 0.00000000 0.00000000 0.77670700 1
Te Te8 1 0.00000000 0.00000000 0.22329300 1
Te Te9 1 0.33333300 0.66666700 0.06762200 1
Te Te10 1 0.33333300 0.66666700 0.34616400 1
Te Te11 1 0.66666700 0.33333300 0.65383600 1
| null | Description: formula is GeBi4Te7 e_above_hull is 0.0029162966666662 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZnCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31009585
_cell_length_b 4.31009585
_cell_length_c 4.31009585
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCuPt2
_chemical_formula_sum 'Zn1 Cu1 Pt2'
_cell_volume 56.61686082
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is ZnCuPt2 e_above_hull is 0.0009748049999984 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_TmAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85812983
_cell_length_b 4.85812983
_cell_length_c 4.01993500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.45559189
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAlNi4
_chemical_formula_sum 'Tm1 Al1 Ni4'
_cell_volume 83.41388769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.16648500 0.83351500 0.00000000 1
Ni Ni3 1 0.83351500 0.16648500 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
| null | Description: formula is TmAlNi4 e_above_hull is 0.0 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21055069
_cell_length_b 5.21055069
_cell_length_c 8.67047411
_cell_angle_alpha 86.63988765
_cell_angle_beta 86.63988765
_cell_angle_gamma 59.78095815
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAl2O4
_chemical_formula_sum 'Sr2 Al4 O8'
_cell_volume 202.94726485
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.99137100 0.01181800 0.75135400 1
Sr Sr1 1 0.98818200 0.00862900 0.24864600 1
Al Al2 1 0.67565600 0.65876100 0.44536100 1
Al Al3 1 0.34123900 0.32434400 0.55463900 1
Al Al4 1 0.34827700 0.31364700 0.94552900 1
Al Al5 1 0.68635300 0.65172300 0.05447100 1
O O6 1 0.43268100 0.21842300 0.74973400 1
O O7 1 0.78157700 0.56731900 0.25026600 1
O O8 1 0.62377700 0.02142200 0.45400200 1
O O9 1 0.33883200 0.66116800 0.50000000 1
O O10 1 0.97857800 0.37622300 0.54599800 1
O O11 1 0.35432800 0.00057400 0.04182600 1
O O12 1 0.64820500 0.35179500 0.00000000 1
O O13 1 0.99942600 0.64567200 0.95817400 1
| null | Description: formula is SrAl2O4 e_above_hull is 0.0192720439285754 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na2PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55127276
_cell_length_b 5.55127276
_cell_length_c 10.96056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.23226704
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2PtS2
_chemical_formula_sum 'Na4 Pt2 S4'
_cell_volume 206.86975611
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.82827200 0.17172800 0.09410000 1
Na Na1 1 0.17172800 0.82827200 0.59410000 1
Na Na2 1 0.56908000 0.43092000 0.87735300 1
Na Na3 1 0.43092000 0.56908000 0.37735300 1
Pt Pt4 1 0.13458200 0.86541800 0.25397300 1
Pt Pt5 1 0.86541800 0.13458200 0.75397300 1
S S6 1 0.44817200 0.55182800 0.63674000 1
S S7 1 0.55182800 0.44817200 0.13674000 1
S S8 1 0.28286600 0.71713400 0.87183300 1
S S9 1 0.71713400 0.28286600 0.37183300 1
| null | Description: formula is Na2PtS2 e_above_hull is 0.0 and spacegroup is 36. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ca2TiSi2SnO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56410500
_cell_length_b 5.56996511
_cell_length_c 7.22282097
_cell_angle_alpha 104.08396928
_cell_angle_beta 104.23013590
_cell_angle_gamma 105.66340598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TiSi2SnO10
_chemical_formula_sum 'Ca2 Ti1 Si2 Sn1 O10'
_cell_volume 197.08422800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.17282500 0.83795700 0.75525600 1
Ca Ca1 1 0.82717500 0.16204300 0.24474400 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Si Si3 1 0.17614400 0.81451900 0.24648400 1
Si Si4 1 0.82385600 0.18548100 0.75351600 1
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.23781000 0.10916000 0.40655800 1
O O7 1 0.12143700 0.25135200 0.91284500 1
O O8 1 0.76219000 0.89084000 0.59344200 1
O O9 1 0.87856300 0.74864800 0.08715500 1
O O10 1 0.57725400 0.42171400 0.24085200 1
O O11 1 0.42274600 0.57828600 0.75914800 1
O O12 1 0.61038900 0.18935400 0.87828600 1
O O13 1 0.17345600 0.60717200 0.37674700 1
O O14 1 0.38961100 0.81064600 0.12171400 1
O O15 1 0.82654400 0.39282800 0.62325300 1
| null | Description: formula is Ca2TiSi2SnO10 e_above_hull is 0.0063976673958343 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgSi2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30171940
_cell_length_b 7.30171940
_cell_length_c 5.51207230
_cell_angle_alpha 75.52611199
_cell_angle_beta 75.52611199
_cell_angle_gamma 84.55887434
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2SnO6
_chemical_formula_sum 'Mg2 Si4 Sn2 O12'
_cell_volume 275.35431842
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.72383800 0.27616200 0.25000000 1
Mg Mg1 1 0.27616200 0.72383800 0.75000000 1
Si Si2 1 0.81469700 0.62711700 0.78004200 1
Si Si3 1 0.37288300 0.18530300 0.71995800 1
Si Si4 1 0.62711700 0.81469700 0.28004200 1
Si Si5 1 0.18530300 0.37288300 0.21995800 1
Sn Sn6 1 0.86165900 0.13834100 0.75000000 1
Sn Sn7 1 0.13834100 0.86165900 0.25000000 1
O O8 1 0.70283900 0.70998300 0.54472500 1
O O9 1 0.29001700 0.29716100 0.95527500 1
O O10 1 0.29716100 0.29001700 0.45527500 1
O O11 1 0.70998300 0.70283900 0.04472500 1
O O12 1 0.78955200 0.39847100 0.88094600 1
O O13 1 0.60152900 0.21044800 0.61905400 1
O O14 1 0.21044800 0.60152900 0.11905400 1
O O15 1 0.39847100 0.78955200 0.38094600 1
O O16 1 0.68557900 0.03412000 0.17335600 1
O O17 1 0.96588000 0.31442100 0.32664400 1
O O18 1 0.03412000 0.68557900 0.67335600 1
O O19 1 0.31442100 0.96588000 0.82664400 1
| null | Description: formula is MgSi2SnO6 e_above_hull is 0.0787033210000025 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54018849
_cell_length_b 5.54018849
_cell_length_c 13.44288423
_cell_angle_alpha 71.02741333
_cell_angle_beta 71.02741333
_cell_angle_gamma 44.15557158
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Si3Ni
_chemical_formula_sum 'Er6 Si6 Ni2'
_cell_volume 269.15856534
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.46972400 0.46972400 0.38028200 1
Er Er1 1 0.60206700 0.60206700 0.07859600 1
Er Er2 1 0.74697900 0.74697900 0.77238400 1
Er Er3 1 0.53027600 0.53027600 0.61971800 1
Er Er4 1 0.39793300 0.39793300 0.92140400 1
Er Er5 1 0.25302100 0.25302100 0.22761600 1
Si Si6 1 0.86380300 0.86380300 0.54328300 1
Si Si7 1 0.95437300 0.95437300 0.23602800 1
Si Si8 1 0.88603100 0.88603100 0.07606800 1
Si Si9 1 0.11396900 0.11396900 0.92393200 1
Si Si10 1 0.13619700 0.13619700 0.45671700 1
Si Si11 1 0.04562700 0.04562700 0.76397200 1
Ni Ni12 1 0.75245900 0.75245900 0.40251500 1
Ni Ni13 1 0.24754100 0.24754100 0.59748500 1
| null | Description: formula is Er3Si3Ni e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sm(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31960504
_cell_length_b 4.31960504
_cell_length_c 6.74174200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001594
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(AlGe)2
_chemical_formula_sum 'Sm1 Al2 Ge2'
_cell_volume 108.94085239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.35688600 1
Al Al2 1 0.33333300 0.66666700 0.64311400 1
Ge Ge3 1 0.66666700 0.33333300 0.73782300 1
Ge Ge4 1 0.33333300 0.66666700 0.26217700 1
| null | Description: formula is Sm(AlGe)2 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03304500
_cell_length_b 4.03304500
_cell_length_c 4.03304500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaFeO3
_chemical_formula_sum 'Ba1 Fe1 O3'
_cell_volume 65.59929975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is BaFeO3 e_above_hull is 0.0068703333333326 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_AcTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01481400
_cell_length_b 4.01481400
_cell_length_c 4.01481400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcTiO3
_chemical_formula_sum 'Ac1 Ti1 O3'
_cell_volume 64.71370871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is AcTiO3 e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_MnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91235818
_cell_length_b 3.91235818
_cell_length_c 3.91235818
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS
_chemical_formula_sum 'Mn1 S1'
_cell_volume 42.34487219
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.25000000 0.25000000 1
S S1 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is MnS e_above_hull is 0.0119144750000002 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57190960
_cell_length_b 5.19987100
_cell_length_c 9.13234687
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.63908924
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCO2
_chemical_formula_sum 'Li4 C4 O8'
_cell_volume 169.06367809
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.54778800 0.48700900 0.20904400 1
Li Li1 1 0.04778800 0.01299100 0.70904400 1
Li Li2 1 0.45221200 0.51299100 0.79095600 1
Li Li3 1 0.95221200 0.98700900 0.29095600 1
C C4 1 0.39302100 0.63147900 0.49285300 1
C C5 1 0.89302100 0.86852100 0.99285300 1
C C6 1 0.60697900 0.36852100 0.50714700 1
C C7 1 0.10697900 0.13147900 0.00714700 1
O O8 1 0.35973400 0.73380600 0.36639100 1
O O9 1 0.85973400 0.76619400 0.86639100 1
O O10 1 0.64026600 0.26619400 0.63360900 1
O O11 1 0.14026600 0.23380600 0.13360900 1
O O12 1 0.26920300 0.71898100 0.60869900 1
O O13 1 0.76920300 0.78101900 0.10869900 1
O O14 1 0.73079700 0.28101900 0.39130100 1
O O15 1 0.23079700 0.21898100 0.89130100 1
| null | Description: formula is LiCO2 e_above_hull is 0.0563769881250006 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ho(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69299000
_cell_length_b 6.43339388
_cell_length_c 6.43339388
_cell_angle_alpha 97.30523929
_cell_angle_beta 111.39138109
_cell_angle_gamma 68.60861891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(VFe5)2
_chemical_formula_sum 'Ho1 V2 Fe10'
_cell_volume 168.39242813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.00000000 0.35856900 0.35856900 1
V V2 1 0.00000000 0.64143100 0.64143100 1
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.72540200 0.77459800 0.22540200 1
Fe Fe8 1 0.27459800 0.22540200 0.77459800 1
Fe Fe9 1 0.50000000 0.77311900 0.77311900 1
Fe Fe10 1 0.50000000 0.22688100 0.22688100 1
Fe Fe11 1 0.64056900 0.35943100 0.64056900 1
Fe Fe12 1 0.35943100 0.64056900 0.35943100 1
| null | Description: formula is Ho(VFe5)2 e_above_hull is 0.0299485502564103 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_HfThTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81806297
_cell_length_b 4.81806297
_cell_length_c 4.81806297
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfThTc2
_chemical_formula_sum 'Hf1 Th1 Tc2'
_cell_volume 79.08651128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Th Th1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is HfThTc2 e_above_hull is 0.0452343912499983 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pd7O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75610200
_cell_length_b 5.75610200
_cell_length_c 5.75610200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd7O8
_chemical_formula_sum 'Pd7 O8'
_cell_volume 190.71525965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.50000000 0.50000000 0.50000000 1
Pd Pd1 1 0.00000000 0.50000000 0.75581800 1
Pd Pd2 1 0.50000000 0.24418200 0.00000000 1
Pd Pd3 1 0.75581800 0.00000000 0.50000000 1
Pd Pd4 1 0.00000000 0.50000000 0.24418200 1
Pd Pd5 1 0.50000000 0.75581800 0.00000000 1
Pd Pd6 1 0.24418200 0.00000000 0.50000000 1
O O7 1 0.73533700 0.26466300 0.73533700 1
O O8 1 0.26466300 0.73533700 0.26466300 1
O O9 1 0.73533700 0.73533700 0.26466300 1
O O10 1 0.26466300 0.26466300 0.73533700 1
O O11 1 0.26466300 0.73533700 0.73533700 1
O O12 1 0.73533700 0.26466300 0.26466300 1
O O13 1 0.26466300 0.26466300 0.26466300 1
O O14 1 0.73533700 0.73533700 0.73533700 1
| null | Description: formula is Pd7O8 e_above_hull is 0.0562723796666668 and spacegroup is 200. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsAuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11362074
_cell_length_b 8.11362074
_cell_length_c 8.11362074
_cell_angle_alpha 121.50385965
_cell_angle_beta 121.50385965
_cell_angle_gamma 87.41439525
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAuBr3
_chemical_formula_sum 'Cs2 Au2 Br6'
_cell_volume 368.69136375
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.75000000 0.50000000 1
Cs Cs1 1 0.75000000 0.25000000 0.50000000 1
Au Au2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.00000000 1
Br Br4 1 0.28993600 0.28993600 0.00000000 1
Br Br5 1 0.22462100 0.77537900 0.00000000 1
Br Br6 1 0.71006400 0.71006400 0.00000000 1
Br Br7 1 0.22462100 0.22462100 0.44924300 1
Br Br8 1 0.77537900 0.22462100 0.00000000 1
Br Br9 1 0.77537900 0.77537900 0.55075700 1
| null | Description: formula is CsAuBr3 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_TmAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09818871
_cell_length_b 7.09818871
_cell_length_c 7.09818871
_cell_angle_alpha 135.45288969
_cell_angle_beta 135.45288969
_cell_angle_gamma 64.82732007
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAgS2
_chemical_formula_sum 'Tm2 Ag2 S4'
_cell_volume 173.49746152
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75384400 0.25384400 0.50000000 1
Tm Tm1 1 0.00384400 0.00384400 0.00000000 1
Ag Ag2 1 0.21889000 0.71889000 0.50000000 1
Ag Ag3 1 0.46889000 0.46889000 0.00000000 1
S S4 1 0.98260700 0.48260700 0.50000000 1
S S5 1 0.23260700 0.23260700 0.00000000 1
S S6 1 0.52916900 0.02916900 0.50000000 1
S S7 1 0.77916900 0.77916900 0.00000000 1
| null | Description: formula is TmAgS2 e_above_hull is 0.0175334857812492 and spacegroup is 109. Generate the CIF file for this compound. |
# generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27789700
_cell_length_b 3.27789700
_cell_length_c 3.27789700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_chemical_formula_sum Bi1
_cell_volume 35.21972076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Bi e_above_hull is 0.0495451799999999 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb3LuV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02337185
_cell_length_b 6.02337185
_cell_length_c 7.93865200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999840
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3LuV2O8
_chemical_formula_sum 'Rb3 Lu1 V2 O8'
_cell_volume 249.43463323
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333300 0.66666700 0.70385400 1
Rb Rb1 1 0.66666700 0.33333300 0.29614600 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Lu Lu3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.33333300 0.66666700 0.26123900 1
V V5 1 0.66666700 0.33333300 0.73876100 1
O O6 1 0.33333300 0.66666700 0.04860700 1
O O7 1 0.66666700 0.33333300 0.95139300 1
O O8 1 0.17303300 0.82696700 0.33553300 1
O O9 1 0.82696700 0.17303300 0.66446700 1
O O10 1 0.17303300 0.34606600 0.33553300 1
O O11 1 0.82696700 0.65393400 0.66446700 1
O O12 1 0.65393400 0.82696700 0.33553300 1
O O13 1 0.34606600 0.17303300 0.66446700 1
| null | Description: formula is Rb3LuV2O8 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaH2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72871200
_cell_length_b 3.72871200
_cell_length_c 3.55274700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH2Pd
_chemical_formula_sum 'Ca1 H2 Pd1'
_cell_volume 49.39488313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
H H1 1 0.50000000 0.00000000 0.00000000 1
H H2 1 0.00000000 0.50000000 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is CaH2Pd e_above_hull is 0.0243469450000022 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_Y2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09392654
_cell_length_b 5.09392654
_cell_length_c 5.09392654
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2AlZn
_chemical_formula_sum 'Y2 Al1 Zn1'
_cell_volume 93.46371415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Y2AlZn e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pr3MgAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74122000
_cell_length_b 3.74122000
_cell_length_c 11.84662400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3MgAl2
_chemical_formula_sum 'Pr3 Mg1 Al2'
_cell_volume 165.81396305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.17872000 1
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1
Pr Pr2 1 0.50000000 0.50000000 0.82128000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.00000000 0.33344200 1
Al Al5 1 0.00000000 0.00000000 0.66655800 1
| null | Description: formula is Pr3MgAl2 e_above_hull is 0.0326577399999994 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70155723
_cell_length_b 4.70155723
_cell_length_c 4.70155723
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSnPd2
_chemical_formula_sum 'Zr1 Sn1 Pd2'
_cell_volume 73.48694330
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is ZrSnPd2 e_above_hull is 0.0179379397916656 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59555500
_cell_length_b 3.59555500
_cell_length_c 5.45443500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe2 S2'
_cell_volume 70.51502163
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.50000000 0.00000000 0.22208000 1
S S3 1 0.00000000 0.50000000 0.77792000 1
| null | Description: formula is FeS e_above_hull is 0.0 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2NaAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41103910
_cell_length_b 7.41103910
_cell_length_c 7.41103910
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaAsCl6
_chemical_formula_sum 'K2 Na1 As1 Cl6'
_cell_volume 287.82089219
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76113800 0.23886200 0.23886200 1
Cl Cl5 1 0.23886200 0.23886200 0.76113800 1
Cl Cl6 1 0.23886200 0.76113800 0.76113800 1
Cl Cl7 1 0.23886200 0.76113800 0.23886200 1
Cl Cl8 1 0.76113800 0.23886200 0.76113800 1
Cl Cl9 1 0.76113800 0.76113800 0.23886200 1
| null | Description: formula is K2NaAsCl6 e_above_hull is 0.0333591692500006 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ca2HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27935800
_cell_length_b 5.74887000
_cell_length_c 9.92522100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2HfO4
_chemical_formula_sum 'Ca4 Hf2 O8'
_cell_volume 187.11624947
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.06640100 0.31889400 1
Ca Ca1 1 0.50000000 0.43359900 0.81889400 1
Ca Ca2 1 0.50000000 0.56640100 0.18110600 1
Ca Ca3 1 0.50000000 0.93359900 0.68110600 1
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1
Hf Hf5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.00000000 0.13876100 0.80770700 1
O O7 1 0.50000000 0.22569100 0.04542900 1
O O8 1 0.50000000 0.27430900 0.54542900 1
O O9 1 0.00000000 0.36123900 0.30770700 1
O O10 1 0.00000000 0.63876100 0.69229300 1
O O11 1 0.50000000 0.72569100 0.45457100 1
O O12 1 0.50000000 0.77430900 0.95457100 1
O O13 1 0.00000000 0.86123900 0.19229300 1
| null | Description: formula is Ca2HfO4 e_above_hull is 0.0039248849999999 and spacegroup is 55. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38196000
_cell_length_b 6.43319900
_cell_length_c 6.63174400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2O
_chemical_formula_sum 'Rb4 O2'
_cell_volume 186.94900057
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.64708200 0.72394700 1
Rb Rb1 1 0.00000000 0.35291800 0.27605300 1
Rb Rb2 1 0.50000000 0.85291800 0.22394700 1
Rb Rb3 1 0.50000000 0.14708200 0.77605300 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Rb2O e_above_hull is 0.0162097816666668 and spacegroup is 58. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49245586
_cell_length_b 4.49245586
_cell_length_c 4.49245586
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSbPd
_chemical_formula_sum 'Mg1 Sb1 Pd1'
_cell_volume 64.11157662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is MgSbPd e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_La4Bi2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57218607
_cell_length_b 8.57218607
_cell_length_c 8.57218607
_cell_angle_alpha 109.56001434
_cell_angle_beta 109.56001434
_cell_angle_gamma 109.29377881
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Bi2Pb
_chemical_formula_sum 'La8 Bi4 Pb2'
_cell_volume 484.89728682
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.98064400 0.37411700 0.25071300 1
La La1 1 0.12340400 0.72993100 0.74928700 1
La La2 1 0.62659600 0.87588300 0.10652700 1
La La3 1 0.76935600 0.52006900 0.89347300 1
La La4 1 0.12411700 0.23064400 0.75071300 1
La La5 1 0.47993100 0.37340400 0.24928700 1
La La6 1 0.62588300 0.87659600 0.60652700 1
La La7 1 0.27006900 0.01935600 0.39347300 1
Bi Bi8 1 0.37500000 0.50053700 0.62553700 1
Bi Bi9 1 0.87500000 0.74946300 0.37446300 1
Bi Bi10 1 0.49946300 0.12500000 0.87446300 1
Bi Bi11 1 0.25053700 0.62500000 0.12553700 1
Pb Pb12 1 0.75000000 0.25000000 0.50000000 1
Pb Pb13 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is La4Bi2Pb e_above_hull is 0.0059584495238116 and spacegroup is 122. Generate the CIF file for this compound. |
# generated using pymatgen
data_AsIrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02035700
_cell_length_b 6.02035700
_cell_length_c 6.02035700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsIrSe
_chemical_formula_sum 'As4 Ir4 Se4'
_cell_volume 218.20602377
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.12031400 0.87968600 0.37968600 1
As As1 1 0.87968600 0.37968600 0.12031400 1
As As2 1 0.37968600 0.12031400 0.87968600 1
As As3 1 0.62031400 0.62031400 0.62031400 1
Ir Ir4 1 0.50444700 0.49555300 0.99555300 1
Ir Ir5 1 0.49555300 0.99555300 0.50444700 1
Ir Ir6 1 0.99555300 0.50444700 0.49555300 1
Ir Ir7 1 0.00444700 0.00444700 0.00444700 1
Se Se8 1 0.88250400 0.11749600 0.61749600 1
Se Se9 1 0.11749600 0.61749600 0.88250400 1
Se Se10 1 0.61749600 0.88250400 0.11749600 1
Se Se11 1 0.38250400 0.38250400 0.38250400 1
| null | Description: formula is AsIrSe e_above_hull is 0.0 and spacegroup is 198. Generate the CIF file for this compound. |
# generated using pymatgen
data_Eu3(AlP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23255810
_cell_length_b 8.23255810
_cell_length_c 6.57787093
_cell_angle_alpha 89.74331736
_cell_angle_beta 89.74331736
_cell_angle_gamma 75.74014959
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3(AlP2)2
_chemical_formula_sum 'Eu6 Al4 P8'
_cell_volume 432.07212528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00839900 0.74950200 0.53944100 1
Eu Eu1 1 0.25049800 0.99160100 0.96055900 1
Eu Eu2 1 0.99160100 0.25049800 0.46055900 1
Eu Eu3 1 0.74950200 0.00839900 0.03944100 1
Eu Eu4 1 0.40130600 0.59869400 0.25000000 1
Eu Eu5 1 0.59869400 0.40130600 0.75000000 1
Al Al6 1 0.82828500 0.58072000 0.08149300 1
Al Al7 1 0.41928000 0.17171500 0.41850700 1
Al Al8 1 0.17171500 0.41928000 0.91850700 1
Al Al9 1 0.58072000 0.82828500 0.58149300 1
P P10 1 0.05995600 0.70996600 0.02552500 1
P P11 1 0.29003400 0.94004400 0.47447500 1
P P12 1 0.94004400 0.29003400 0.97447500 1
P P13 1 0.70996600 0.05995600 0.52552500 1
P P14 1 0.74124000 0.57571200 0.42760400 1
P P15 1 0.42428800 0.25876000 0.07239600 1
P P16 1 0.25876000 0.42428800 0.57239600 1
P P17 1 0.57571200 0.74124000 0.92760400 1
| null | Description: formula is Eu3(AlP2)2 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb3Co2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64785673
_cell_length_b 5.64785673
_cell_length_c 13.69407800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.36166805
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Co2Si3
_chemical_formula_sum 'Tb6 Co4 Si6'
_cell_volume 295.88639475
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.63734000 0.36266000 0.25000000 1
Tb Tb1 1 0.36266000 0.63734000 0.75000000 1
Tb Tb2 1 0.91938000 0.08062000 0.11160400 1
Tb Tb3 1 0.08062000 0.91938000 0.88839600 1
Tb Tb4 1 0.08062000 0.91938000 0.61160400 1
Tb Tb5 1 0.91938000 0.08062000 0.38839600 1
Co Co6 1 0.78556200 0.21443800 0.58004000 1
Co Co7 1 0.21443800 0.78556200 0.41996000 1
Co Co8 1 0.21443800 0.78556200 0.08004000 1
Co Co9 1 0.78556200 0.21443800 0.91996000 1
Si Si10 1 0.32984300 0.67015700 0.25000000 1
Si Si11 1 0.67015700 0.32984300 0.75000000 1
Si Si12 1 0.62271900 0.37728100 0.04031600 1
Si Si13 1 0.37728100 0.62271900 0.95968400 1
Si Si14 1 0.37728100 0.62271900 0.54031600 1
Si Si15 1 0.62271900 0.37728100 0.45968400 1
| null | Description: formula is Tb3Co2Si3 e_above_hull is 0.0354151768750004 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09434588
_cell_length_b 6.09434588
_cell_length_c 7.32743518
_cell_angle_alpha 74.86508230
_cell_angle_beta 74.86508230
_cell_angle_gamma 30.51176780
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg3 Cd3'
_cell_volume 133.01786761
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.61077800 0.61077800 0.27320100 1
Mg Mg1 1 0.33344700 0.33344700 0.33487700 1
Mg Mg2 1 0.94435300 0.94435300 0.61564400 1
Cd Cd3 1 0.99998600 0.99998600 0.00301100 1
Cd Cd4 1 0.66846500 0.66846500 0.65683600 1
Cd Cd5 1 0.27630400 0.27630400 0.94976300 1
| null | Description: formula is MgCd e_above_hull is 0.0553171433333332 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_CoNiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56687900
_cell_length_b 5.55919000
_cell_length_c 5.58537442
_cell_angle_alpha 89.64135115
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNiS4
_chemical_formula_sum 'Co2 Ni2 S8'
_cell_volume 172.84908415
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.50000000 0.50000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.60628800 0.10624000 0.11389700 1
S S5 1 0.10628800 0.39376000 0.88610300 1
S S6 1 0.38539200 0.61473700 0.39440200 1
S S7 1 0.88539200 0.88526300 0.60559800 1
S S8 1 0.39371200 0.89376000 0.88610300 1
S S9 1 0.89371200 0.60624000 0.11389700 1
S S10 1 0.61460800 0.38526300 0.60559800 1
S S11 1 0.11460800 0.11473700 0.39440200 1
| null | Description: formula is CoNiS4 e_above_hull is 0.0198205074999995 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Co2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71223400
_cell_length_b 4.88516400
_cell_length_c 7.04589500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2Si
_chemical_formula_sum 'Co8 Si4'
_cell_volume 127.77640322
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.75000000 0.32640100 0.06426400 1
Co Co1 1 0.25000000 0.67359900 0.93573600 1
Co Co2 1 0.75000000 0.82640100 0.43573600 1
Co Co3 1 0.25000000 0.17359900 0.56426400 1
Co Co4 1 0.25000000 0.03708600 0.21765500 1
Co Co5 1 0.75000000 0.96291400 0.78234500 1
Co Co6 1 0.25000000 0.53708600 0.28234500 1
Co Co7 1 0.75000000 0.46291400 0.71765500 1
Si Si8 1 0.25000000 0.70285400 0.60640000 1
Si Si9 1 0.75000000 0.29714600 0.39360000 1
Si Si10 1 0.25000000 0.20285400 0.89360000 1
Si Si11 1 0.75000000 0.79714600 0.10640000 1
| null | Description: formula is Co2Si e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_V2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85650471
_cell_length_b 6.78009824
_cell_length_c 6.78004157
_cell_angle_alpha 95.92859065
_cell_angle_beta 74.57076818
_cell_angle_gamma 105.42902828
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2NiO6
_chemical_formula_sum 'V4 Ni2 O12'
_cell_volume 250.01103262
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.75592200 0.20460300 0.61220300 1
V V1 1 0.74407200 0.61220900 0.20460500 1
V V2 1 0.25592100 0.38775300 0.79538300 1
V V3 1 0.24407900 0.79538500 0.38776100 1
Ni Ni4 1 0.75002800 0.08422900 0.08422100 1
Ni Ni5 1 0.24998200 0.91581900 0.91580200 1
O O6 1 0.63682800 0.03454500 0.80734900 1
O O7 1 0.13686800 0.19270000 0.96548600 1
O O8 1 0.86317000 0.80734300 0.03454300 1
O O9 1 0.36313100 0.96547500 0.19270300 1
O O10 1 0.77456200 0.08757600 0.38033600 1
O O11 1 0.72543800 0.38033900 0.08758200 1
O O12 1 0.27461400 0.61972900 0.91237700 1
O O13 1 0.22538500 0.91238500 0.61973500 1
O O14 1 0.55465500 0.37101800 0.64841400 1
O O15 1 0.05454500 0.35150600 0.62896500 1
O O16 1 0.94534700 0.64841900 0.37102400 1
O O17 1 0.44545300 0.62896800 0.35151200 1
| null | Description: formula is V2NiO6 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_TiGaNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58826700
_cell_length_b 3.58826700
_cell_length_c 7.12844500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaNi6
_chemical_formula_sum 'Ti1 Ga1 Ni6'
_cell_volume 91.78343460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
Ni Ni4 1 0.50000000 0.00000000 0.24927300 1
Ni Ni5 1 0.50000000 0.00000000 0.75072700 1
Ni Ni6 1 0.00000000 0.50000000 0.24927300 1
Ni Ni7 1 0.00000000 0.50000000 0.75072700 1
| null | Description: formula is TiGaNi6 e_above_hull is 0.0 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2MnV4FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99287548
_cell_length_b 6.99287548
_cell_length_c 5.82796424
_cell_angle_alpha 74.53045529
_cell_angle_beta 74.53045529
_cell_angle_gamma 83.17459747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnV4FeO12
_chemical_formula_sum 'Li2 Mn1 V4 Fe1 O12'
_cell_volume 264.36500358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75663100 0.24336900 0.00000000 1
Li Li1 1 0.24541100 0.75458900 0.50000000 1
Mn Mn2 1 0.08801700 0.91198300 0.00000000 1
V V3 1 0.80963200 0.60539500 0.51885900 1
V V4 1 0.60963700 0.79469900 0.02242800 1
V V5 1 0.39460500 0.19036800 0.48114100 1
V V6 1 0.20530100 0.39036300 0.97757200 1
Fe Fe7 1 0.91488200 0.08511800 0.50000000 1
O O8 1 0.98131500 0.79994600 0.40164500 1
O O9 1 0.89111300 0.35856300 0.59177300 1
O O10 1 0.78717400 0.97595400 0.90754200 1
O O11 1 0.63469600 0.64915800 0.31071700 1
O O12 1 0.64143700 0.10888700 0.40822700 1
O O13 1 0.63847100 0.64422000 0.81528100 1
O O14 1 0.35084200 0.36530400 0.68928300 1
O O15 1 0.37307000 0.90211400 0.07506300 1
O O16 1 0.35578000 0.36152900 0.18471900 1
O O17 1 0.20005400 0.01868500 0.59835500 1
O O18 1 0.09788600 0.62693000 0.92493700 1
O O19 1 0.02404600 0.21282600 0.09245800 1
| null | Description: formula is Li2MnV4FeO12 e_above_hull is 0.0640426908750004 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mn3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66496671
_cell_length_b 6.66496671
_cell_length_c 8.70218319
_cell_angle_alpha 50.04048548
_cell_angle_beta 50.04048548
_cell_angle_gamma 30.27843579
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3As2
_chemical_formula_sum 'Mn6 As4'
_cell_volume 145.50705987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.30427200 0.30427200 0.32620600 1
Mn Mn1 1 0.69572800 0.69572800 0.67379400 1
Mn Mn2 1 0.39278800 0.39278800 0.90954000 1
Mn Mn3 1 0.60721200 0.60721200 0.09046000 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
As As6 1 0.06004700 0.06004700 0.65505100 1
As As7 1 0.93995300 0.93995300 0.34494900 1
As As8 1 0.24953900 0.24953900 0.82080400 1
As As9 1 0.75046100 0.75046100 0.17919600 1
| null | Description: formula is Mn3As2 e_above_hull is 0.0589914474137929 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Eu2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41622000
_cell_length_b 7.42528300
_cell_length_c 10.11408900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Sn
_chemical_formula_sum 'Eu8 Sn4'
_cell_volume 406.75797637
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.68532100 0.57174200 1
Eu Eu1 1 0.75000000 0.31467900 0.42825800 1
Eu Eu2 1 0.75000000 0.81467900 0.07174200 1
Eu Eu3 1 0.25000000 0.18532100 0.92825800 1
Eu Eu4 1 0.25000000 0.52883100 0.20402300 1
Eu Eu5 1 0.75000000 0.47116900 0.79597700 1
Eu Eu6 1 0.75000000 0.97116900 0.70402300 1
Eu Eu7 1 0.25000000 0.02883100 0.29597700 1
Sn Sn8 1 0.25000000 0.72659400 0.89609000 1
Sn Sn9 1 0.75000000 0.27340600 0.10391000 1
Sn Sn10 1 0.75000000 0.77340600 0.39609000 1
Sn Sn11 1 0.25000000 0.22659400 0.60391000 1
| null | Description: formula is Eu2Sn e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Gd(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74089015
_cell_length_b 5.74089015
_cell_length_c 5.74089015
_cell_angle_alpha 138.31962091
_cell_angle_beta 138.31962091
_cell_angle_gamma 60.41383538
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(NiGe)2
_chemical_formula_sum 'Gd1 Ni2 Ge2'
_cell_volume 82.78270420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.37138000 0.37138000 0.00000000 1
Ge Ge4 1 0.62862000 0.62862000 0.00000000 1
| null | Description: formula is Gd(NiGe)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_CrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08029549
_cell_length_b 5.40501204
_cell_length_c 5.08007547
_cell_angle_alpha 61.97233815
_cell_angle_beta 119.99558022
_cell_angle_gamma 118.02846963
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrF3
_chemical_formula_sum 'Cr2 F6'
_cell_volume 101.47919491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.99999200 0.00000800 0.99998600 1
Cr Cr1 1 0.50000500 0.49999300 0.50001300 1
F F2 1 0.13359100 0.24996900 0.63357300 1
F F3 1 0.36641000 0.25000800 0.25000700 1
F F4 1 0.25001000 0.75000600 0.13359700 1
F F5 1 0.63359300 0.74999000 0.74999000 1
F F6 1 0.86640700 0.75003200 0.36642900 1
F F7 1 0.74999300 0.24999400 0.86640500 1
| null | Description: formula is CrF3 e_above_hull is 0.0 and spacegroup is 167. Generate the CIF file for this compound. |
# generated using pymatgen
data_HgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68937700
_cell_length_b 12.17338700
_cell_length_c 13.19251900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgS4
_chemical_formula_sum 'Hg4 S16'
_cell_volume 1556.09107241
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.60463200 0.90584700 0.25000000 1
Hg Hg1 1 0.39536800 0.09415300 0.75000000 1
Hg Hg2 1 0.89536800 0.90584700 0.75000000 1
Hg Hg3 1 0.10463200 0.09415300 0.25000000 1
S S4 1 0.88180600 0.47559900 0.66887400 1
S S5 1 0.11819400 0.52440100 0.16887400 1
S S6 1 0.61819400 0.47559900 0.33112600 1
S S7 1 0.38180600 0.52440100 0.83112600 1
S S8 1 0.11819400 0.52440100 0.33112600 1
S S9 1 0.88180600 0.47559900 0.83112600 1
S S10 1 0.38180600 0.52440100 0.66887400 1
S S11 1 0.61819400 0.47559900 0.16887400 1
S S12 1 0.63011600 0.62650100 0.12986500 1
S S13 1 0.36988400 0.37349900 0.62986500 1
S S14 1 0.86988400 0.62650100 0.87013500 1
S S15 1 0.13011600 0.37349900 0.37013500 1
S S16 1 0.36988400 0.37349900 0.87013500 1
S S17 1 0.63011600 0.62650100 0.37013500 1
S S18 1 0.13011600 0.37349900 0.12986500 1
S S19 1 0.86988400 0.62650100 0.62986500 1
| null | Description: formula is HgS4 e_above_hull is 0.0 and spacegroup is 57. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mn3(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82058900
_cell_length_b 5.78982915
_cell_length_c 7.96639256
_cell_angle_alpha 86.41273657
_cell_angle_beta 89.67004224
_cell_angle_gamma 88.71363795
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(OF2)2
_chemical_formula_sum 'Mn6 O4 F8'
_cell_volume 221.85140994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.45865500 0.17731500 0.82392500 1
Mn Mn1 1 0.54134500 0.82268500 0.17607500 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.00472400 0.33497500 0.15049800 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.99527600 0.66502500 0.84950200 1
O O6 1 0.81623500 0.62587600 0.07077300 1
O O7 1 0.68378500 0.77791200 0.40414100 1
O O8 1 0.31621500 0.22208800 0.59585900 1
O O9 1 0.18376500 0.37412400 0.92922700 1
F F10 1 0.80329700 0.29149000 0.37546200 1
F F11 1 0.79664800 0.96362100 0.74931100 1
F F12 1 0.70418900 0.47287800 0.71693300 1
F F13 1 0.67747400 0.13869400 0.05015600 1
F F14 1 0.29581100 0.52712200 0.28306700 1
F F15 1 0.32252600 0.86130600 0.94984400 1
F F16 1 0.20335200 0.03637900 0.25068900 1
F F17 1 0.19670300 0.70851000 0.62453800 1
| null | Description: formula is Mn3(OF2)2 e_above_hull is 0.0608554419444464 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_MoSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25797019
_cell_length_b 3.25797019
_cell_length_c 14.26265400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000379
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSeS
_chemical_formula_sum 'Mo2 Se2 S2'
_cell_volume 131.10678670
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.25778600 1
Mo Mo1 1 0.00000000 0.00000000 0.74221400 1
Se Se2 1 0.66666700 0.33333300 0.86211500 1
Se Se3 1 0.33333300 0.66666700 0.13788500 1
S S4 1 0.33333300 0.66666700 0.36516500 1
S S5 1 0.66666700 0.33333300 0.63483500 1
| null | Description: formula is MoSeS e_above_hull is 0.0107455216666663 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99841664
_cell_length_b 5.99841664
_cell_length_c 5.99841664
_cell_angle_alpha 106.42893963
_cell_angle_beta 106.42893963
_cell_angle_gamma 115.74381815
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAsO4
_chemical_formula_sum 'Tb2 As2 O8'
_cell_volume 164.63572327
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.25000000 0.50000000 1
Tb Tb1 1 0.50000000 0.50000000 0.00000000 1
As As2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.82355400 0.00457100 0.18101700 1
O O5 1 0.89253700 0.57355400 0.31898300 1
O O6 1 0.25457100 0.57355400 0.68101700 1
O O7 1 0.82355400 0.64253700 0.81898300 1
O O8 1 0.35746300 0.17644600 0.18101700 1
O O9 1 0.42644600 0.74542900 0.31898300 1
O O10 1 0.42644600 0.10746300 0.68101700 1
O O11 1 0.99542900 0.17644600 0.81898300 1
| null | Description: formula is TbAsO4 e_above_hull is 0.0 and spacegroup is 141. Generate the CIF file for this compound. |
# generated using pymatgen
data_KNa4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17073224
_cell_length_b 7.17073224
_cell_length_c 10.15744926
_cell_angle_alpha 61.80331254
_cell_angle_beta 61.80331254
_cell_angle_gamma 33.42810807
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa4Cl5
_chemical_formula_sum 'K1 Na4 Cl5'
_cell_volume 250.27281561
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.59963800 0.59963800 0.59764900 1
Na Na2 1 0.19895400 0.19895400 0.20389400 1
Na Na3 1 0.80104600 0.80104600 0.79610600 1
Na Na4 1 0.40036200 0.40036200 0.40235100 1
Cl Cl5 1 0.20763400 0.20763400 0.68754100 1
Cl Cl6 1 0.79236600 0.79236600 0.31245900 1
Cl Cl7 1 0.39121700 0.39121700 0.89007500 1
Cl Cl8 1 0.00000000 0.00000000 0.50000000 1
Cl Cl9 1 0.60878300 0.60878300 0.10992500 1
| null | Description: formula is KNa4Cl5 e_above_hull is 0.0169160879999998 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Eu4Bi2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33571838
_cell_length_b 9.33571838
_cell_length_c 9.33571838
_cell_angle_alpha 149.34164267
_cell_angle_beta 149.34164267
_cell_angle_gamma 43.90866686
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu4Bi2O
_chemical_formula_sum 'Eu4 Bi2 O1'
_cell_volume 210.96681916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.50000000 1
Eu Eu1 1 0.50000000 0.00000000 0.50000000 1
Eu Eu2 1 0.83241100 0.83241100 0.00000000 1
Eu Eu3 1 0.16758900 0.16758900 0.00000000 1
Bi Bi4 1 0.63859700 0.63859700 0.00000000 1
Bi Bi5 1 0.36140300 0.36140300 0.00000000 1
O O6 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Eu4Bi2O e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44018369
_cell_length_b 4.44018369
_cell_length_c 4.44018369
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNiBi
_chemical_formula_sum 'Mg1 Ni1 Bi1'
_cell_volume 61.89959608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Bi Bi2 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is MgNiBi e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2LaNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21053727
_cell_length_b 6.21053727
_cell_length_c 6.21053727
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaNbO6
_chemical_formula_sum 'Ba2 La1 Nb1 O6'
_cell_volume 169.38405274
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
La La2 1 0.00000000 -0.00000000 0.00000000 1
Nb Nb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73058696 0.26941304 0.26941304 1
O O5 1 0.26941304 0.73058696 0.73058696 1
O O6 1 0.73058696 0.26941304 0.73058696 1
O O7 1 0.26941304 0.73058696 0.26941304 1
O O8 1 0.73058696 0.73058696 0.26941304 1
O O9 1 0.26941304 0.26941304 0.73058696 1
| null | Description: formula is Ba2LaNbO6 e_above_hull is 0.0234917279999997 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba3(LiSn2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96705371
_cell_length_b 9.96705371
_cell_length_c 6.89966016
_cell_angle_alpha 81.77321006
_cell_angle_beta 81.77321006
_cell_angle_gamma 39.76064010
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(LiSn2)4
_chemical_formula_sum 'Ba3 Li4 Sn8'
_cell_volume 433.28209597
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.32273500 0.32273500 0.31407300 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.67726500 0.67726500 0.68592700 1
Li Li3 1 0.78741400 0.78741400 0.12988200 1
Li Li4 1 0.21258600 0.21258600 0.87011800 1
Li Li5 1 0.78441900 0.21558100 0.50000000 1
Li Li6 1 0.21558100 0.78441900 0.50000000 1
Sn Sn7 1 0.41514800 0.88649500 0.19623400 1
Sn Sn8 1 0.58485200 0.11350500 0.80376600 1
Sn Sn9 1 0.88649500 0.41514800 0.19623400 1
Sn Sn10 1 0.12859900 0.12859900 0.54926800 1
Sn Sn11 1 0.87140100 0.87140100 0.45073200 1
Sn Sn12 1 0.48427300 0.48427300 0.79732900 1
Sn Sn13 1 0.51572700 0.51572700 0.20267100 1
Sn Sn14 1 0.11350500 0.58485200 0.80376600 1
| null | Description: formula is Ba3(LiSn2)4 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_ThPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93337880
_cell_length_b 5.93337880
_cell_length_c 5.01924300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000890
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPt3
_chemical_formula_sum 'Th2 Pt6'
_cell_volume 153.02872702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.33333300 0.66666700 0.75000000 1
Th Th1 1 0.66666700 0.33333300 0.25000000 1
Pt Pt2 1 0.16023100 0.32046300 0.25000000 1
Pt Pt3 1 0.67953700 0.83976900 0.25000000 1
Pt Pt4 1 0.16023100 0.83976900 0.25000000 1
Pt Pt5 1 0.83976900 0.67953700 0.75000000 1
Pt Pt6 1 0.32046300 0.16023100 0.75000000 1
Pt Pt7 1 0.83976900 0.16023100 0.75000000 1
| null | Description: formula is ThPt3 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |