Material ID
string | dope_type
string | pf_at_300K
string | pf_at_500K
string | pf_at_700K
string | pf_at_1000K
string | CIF
string | gap
string | Database
string | Reduced Formula
string | norm_pf_at_300K
string | norm_pf_at_500K
string | norm_pf_at_700K
string | norm_pf_at_1000K
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-2295
|
0
|
378887276848993.8
|
616691498688065.0
|
670214168036567.8
|
619687493693994.5
|
data_[Ca8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1756]
_cell_length_b [7.1756]
_cell_length_c [7.1756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaNi2]
_chemical_formula_sum '[Ca8 Ni16]'
_cell_volume [369.4649]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CaNi2
|
14.5785
|
14.7901
|
14.8262
|
14.7922
|
mp-2295
|
1
|
374742623883902.9
|
614553844260404.6
|
673342993627500.1
|
625720439725557.0
|
data_[Ca8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1756]
_cell_length_b [7.1756]
_cell_length_c [7.1756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaNi2]
_chemical_formula_sum '[Ca8 Ni16]'
_cell_volume [369.4649]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CaNi2
|
14.5737
|
14.7886
|
14.8282
|
14.7964
|
mp-2296
|
0
|
1130924357804.298
|
22216215791475.957
|
75135998800971.98
|
163785377195833.75
|
data_[Ni24P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.9329]
_cell_length_b [8.9329]
_cell_length_c [4.3756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ni3P]
_chemical_formula_sum '[Ni24 P8]'
_cell_volume [349.1583]
_cell_formula_units_Z [8]
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
[
Ni Ni0 8 0.0297 0.3650 0.9774 1
Ni Ni1 8 0.0785 0.8879 0.7592 1
Ni Ni2 8 0.1704 0.7789 0.2499 1
P P3 8 0.0456 0.2852 0.4819 1
]
|
0.0
|
Ricci_MP
|
Ni3P
|
12.0534
|
13.3467
|
13.8758
|
14.2143
|
mp-2296
|
1
|
936920366249.2437
|
18537032290418.8
|
70103820848887.66
|
157342435989816.2
|
data_[Ni24P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.9329]
_cell_length_b [8.9329]
_cell_length_c [4.3756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ni3P]
_chemical_formula_sum '[Ni24 P8]'
_cell_volume [349.1583]
_cell_formula_units_Z [8]
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
[
Ni Ni0 8 0.0297 0.3650 0.9774 1
Ni Ni1 8 0.0785 0.8879 0.7592 1
Ni Ni2 8 0.1704 0.7789 0.2499 1
P P3 8 0.0456 0.2852 0.4819 1
]
|
0.0
|
Ricci_MP
|
Ni3P
|
11.9717
|
13.268
|
13.8457
|
14.1968
|
mp-2301
|
0
|
608374081725877.5
|
797926212313169.6
|
779151171226532.4
|
482573280394499.8
|
data_[Ni8P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.8241]
_cell_length_b [7.8241]
_cell_length_c [7.8241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [NiP3]
_chemical_formula_sum '[Ni8 P24]'
_cell_volume [478.9665]
_cell_formula_units_Z [8]
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
[
Ni Ni0 8 0.2500 0.2500 0.2500 1
P P1 24 0.0000 0.3561 0.1430 1
]
|
0.0
|
Ricci_MP
|
NiP3
|
14.7842
|
14.902
|
14.8916
|
14.6836
|
mp-2301
|
1
|
693595713094846.1
|
861432448492024.6
|
812884622330429.4
|
493166810149506.2
|
data_[Ni8P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.8241]
_cell_length_b [7.8241]
_cell_length_c [7.8241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [NiP3]
_chemical_formula_sum '[Ni8 P24]'
_cell_volume [478.9665]
_cell_formula_units_Z [8]
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
[
Ni Ni0 8 0.2500 0.2500 0.2500 1
P P1 24 0.0000 0.3561 0.1430 1
]
|
0.0
|
Ricci_MP
|
NiP3
|
14.8411
|
14.9352
|
14.91
|
14.693
|
mp-2305
|
0
|
150831901253786.9
|
330720579601202.3
|
680533442078072.4
|
1491484555476198.2
|
data_[Mo1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.9241]
_cell_length_b [2.9241]
_cell_length_c [2.8351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [MoC]
_chemical_formula_sum '[Mo1 C1]'
_cell_volume [20.9934]
_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
[
Mo Mo0 1 0.6667 0.3333 0.0000 1
C C1 1 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
MoC
|
14.1785
|
14.5195
|
14.8328
|
15.1736
|
mp-2305
|
1
|
167990317766859.75
|
321279965602199.25
|
663377608826431.0
|
1454728810126266.8
|
data_[Mo1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.9241]
_cell_length_b [2.9241]
_cell_length_c [2.8351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [MoC]
_chemical_formula_sum '[Mo1 C1]'
_cell_volume [20.9934]
_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
[
Mo Mo0 1 0.6667 0.3333 0.0000 1
C C1 1 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
MoC
|
14.2253
|
14.5069
|
14.8218
|
15.1628
|
mp-2309
|
0
|
692007195024845.1
|
1143594601828311.8
|
1372995260738037.0
|
1526114413892678.0
|
data_[Tm8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8992]
_cell_length_b [3.8865]
_cell_length_c [11.1548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm2S3]
_chemical_formula_sum '[Tm8 S12]'
_cell_volume [447.1603]
_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
[
Tm Tm0 2 0.0679 0.2500 0.6683 1
Tm Tm1 2 0.1827 0.7500 0.0028 1
Tm Tm2 2 0.3394 0.2500 0.4164 1
Tm Tm3 2 0.4566 0.2500 0.8098 1
S S4 2 0.0228 0.2500 0.8868 1
S S5 2 0.1020 0.2500 0.4364 1
S S6 2 0.2462 0.7500 0.7769 1
S S7 2 0.3089 0.7500 0.2504 1
S S8 2 0.3898 0.2500 0.0369 1
S S9 2 0.4183 0.7500 0.5983 1
]
|
1.18330063284403
|
Ricci_MP
|
Tm2S3
|
14.8401
|
15.0583
|
15.1377
|
15.1836
|
mp-2309
|
1
|
467251916675713.6
|
875285016105892.1
|
1181087594895285.8
|
1518879069239214.0
|
data_[Tm8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8992]
_cell_length_b [3.8865]
_cell_length_c [11.1548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm2S3]
_chemical_formula_sum '[Tm8 S12]'
_cell_volume [447.1603]
_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
[
Tm Tm0 2 0.0679 0.2500 0.6683 1
Tm Tm1 2 0.1827 0.7500 0.0028 1
Tm Tm2 2 0.3394 0.2500 0.4164 1
Tm Tm3 2 0.4566 0.2500 0.8098 1
S S4 2 0.0228 0.2500 0.8868 1
S S5 2 0.1020 0.2500 0.4364 1
S S6 2 0.2462 0.7500 0.7769 1
S S7 2 0.3089 0.7500 0.2504 1
S S8 2 0.3898 0.2500 0.0369 1
S S9 2 0.4183 0.7500 0.5983 1
]
|
1.18330063284403
|
Ricci_MP
|
Tm2S3
|
14.6696
|
14.9421
|
15.0723
|
15.1815
|
mp-2310
|
0
|
1286644132490531.2
|
2157619394002939.2
|
2840685399875229.0
|
3490876429395381.0
|
data_[Cd4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.4047]
_cell_length_b [5.4047]
_cell_length_c [5.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CdO2]
_chemical_formula_sum '[Cd4 O8]'
_cell_volume [157.8770]
_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
[
Cd Cd0 4 0.0000 0.0000 0.5000 1
O O1 8 0.0803 0.0803 0.0803 1
]
|
1.25769655631727
|
Ricci_MP
|
CdO2
|
15.1095
|
15.334
|
15.4534
|
15.5429
|
mp-2310
|
1
|
1073139356120133.6
|
1438258432811460.5
|
1749008274211162.2
|
2171512017545782.8
|
data_[Cd4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.4047]
_cell_length_b [5.4047]
_cell_length_c [5.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CdO2]
_chemical_formula_sum '[Cd4 O8]'
_cell_volume [157.8770]
_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
[
Cd Cd0 4 0.0000 0.0000 0.5000 1
O O1 8 0.0803 0.0803 0.0803 1
]
|
1.25769655631727
|
Ricci_MP
|
CdO2
|
15.0307
|
15.1578
|
15.2428
|
15.3368
|
mp-2315
|
0
|
307810932477131.7
|
484549566556678.2
|
658105601941950.2
|
894047825354220.5
|
data_[Na4B60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8474]
_cell_length_b [10.3009]
_cell_length_c [8.4165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NaB15]
_chemical_formula_sum '[Na4 B60]'
_cell_volume [506.9535]
_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
[
Na Na0 4 0.0000 0.2500 0.6612 1
B B1 16 0.1607 0.4521 0.8346 1
B B2 16 0.2476 0.0811 0.0367 1
B B3 8 0.0000 0.1012 0.1530 1
B B4 8 0.0000 0.1453 0.3938 1
B B5 8 0.0000 0.1648 0.9537 1
B B6 4 0.0000 0.2500 0.2530 1
]
|
0.0
|
Ricci_MP
|
NaB15
|
14.4883
|
14.6853
|
14.8183
|
14.9514
|
mp-2315
|
1
|
205828283424441.5
|
323199386353739.3
|
431885667871371.2
|
619190031874013.1
|
data_[Na4B60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8474]
_cell_length_b [10.3009]
_cell_length_c [8.4165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NaB15]
_chemical_formula_sum '[Na4 B60]'
_cell_volume [506.9535]
_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
[
Na Na0 4 0.0000 0.2500 0.6612 1
B B1 16 0.1607 0.4521 0.8346 1
B B2 16 0.2476 0.0811 0.0367 1
B B3 8 0.0000 0.1012 0.1530 1
B B4 8 0.0000 0.1453 0.3938 1
B B5 8 0.0000 0.1648 0.9537 1
B B6 4 0.0000 0.2500 0.2530 1
]
|
0.0
|
Ricci_MP
|
NaB15
|
14.3135
|
14.5095
|
14.6354
|
14.7918
|
mp-2317
|
0
|
330910357041958.56
|
392535156096013.8
|
464560584378182.9
|
715490967163798.9
|
data_[La1Ni5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9991]
_cell_length_b [4.9991]
_cell_length_c [3.9557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [LaNi5]
_chemical_formula_sum '[La1 Ni5]'
_cell_volume [85.6123]
_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 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
Ni Ni2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
LaNi5
|
14.5197
|
14.5939
|
14.667
|
14.8546
|
mp-2317
|
1
|
324034464471395.3
|
393031941969802.3
|
468887867995149.75
|
722651179348733.0
|
data_[La1Ni5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9991]
_cell_length_b [4.9991]
_cell_length_c [3.9557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [LaNi5]
_chemical_formula_sum '[La1 Ni5]'
_cell_volume [85.6123]
_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 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
Ni Ni2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
LaNi5
|
14.5106
|
14.5944
|
14.6711
|
14.8589
|
mp-2318
|
0
|
273495143695398.6
|
701186996702863.1
|
1161967651782467.8
|
1800869434243256.0
|
data_[Nb2C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1479]
_cell_length_b [3.1479]
_cell_length_c [5.0068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nb2C]
_chemical_formula_sum '[Nb2 C1]'
_cell_volume [42.9675]
_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 2 0.3333 0.6667 0.2500 1
C C1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb2C
|
14.4369
|
14.8458
|
15.0652
|
15.2555
|
mp-2318
|
1
|
355441578445180.3
|
864200245553283.4
|
1375384547377814.2
|
2036797094427731.2
|
data_[Nb2C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1479]
_cell_length_b [3.1479]
_cell_length_c [5.0068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nb2C]
_chemical_formula_sum '[Nb2 C1]'
_cell_volume [42.9675]
_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 2 0.3333 0.6667 0.2500 1
C C1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb2C
|
14.5508
|
14.9366
|
15.1384
|
15.3089
|
mp-2319
|
0
|
1753829748328973.8
|
2787399863639182.0
|
3330305128919894.0
|
3546130096383854.5
|
data_[P4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.1269]
_cell_length_b [5.9352]
_cell_length_c [2.9484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [P2Os]
_chemical_formula_sum '[P4 Os2]'
_cell_volume [89.7192]
_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
[
P P0 4 0.1624 0.3722 0.0000 1
Os Os1 2 0.0000 0.0000 0.0000 1
]
|
0.77489857818122
|
Ricci_MP
|
P2Os
|
15.244
|
15.4452
|
15.5225
|
15.5498
|
mp-2319
|
1
|
895449508992871.1
|
1709761063722129.2
|
2523832957458415.0
|
3655782260390425.0
|
data_[P4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.1269]
_cell_length_b [5.9352]
_cell_length_c [2.9484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [P2Os]
_chemical_formula_sum '[P4 Os2]'
_cell_volume [89.7192]
_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
[
P P0 4 0.1624 0.3722 0.0000 1
Os Os1 2 0.0000 0.0000 0.0000 1
]
|
0.77489857818122
|
Ricci_MP
|
P2Os
|
14.952
|
15.2329
|
15.4021
|
15.563
|
mp-2322
|
0
|
48578093486058.18
|
188775723214186.16
|
469371969467342.5
|
1240614536262394.0
|
data_[Y8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8797]
_cell_length_b [7.8797]
_cell_length_c [7.8797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YAl2]
_chemical_formula_sum '[Y8 Al16]'
_cell_volume [489.2543]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YAl2
|
13.6864
|
14.2759
|
14.6715
|
15.0936
|
mp-2322
|
1
|
45390529044289.95
|
176209857943770.28
|
451925389668725.3
|
1215330617312103.2
|
data_[Y8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8797]
_cell_length_b [7.8797]
_cell_length_c [7.8797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YAl2]
_chemical_formula_sum '[Y8 Al16]'
_cell_volume [489.2543]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YAl2
|
13.657
|
14.246
|
14.6551
|
15.0847
|
mp-2327
|
0
|
153696957160103.66
|
260383607764112.84
|
353395455639227.0
|
522700846802958.5
|
data_[Ti4Zn64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.7073]
_cell_length_b [11.5189]
_cell_length_c [11.6733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiZn16]
_chemical_formula_sum '[Ti4 Zn64]'
_cell_volume [1036.3433]
_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
[
Ti Ti0 4 0.0000 0.0471 0.7500 1
Zn Zn1 16 0.1681 0.1852 0.5692 1
Zn Zn2 16 0.2057 0.4470 0.6350 1
Zn Zn3 8 0.0000 0.1760 0.1409 1
Zn Zn4 8 0.0000 0.3793 0.0308 1
Zn Zn5 8 0.1654 0.3574 0.2500 1
Zn Zn6 4 0.0000 0.0000 0.0000 1
Zn Zn7 4 0.0000 0.2888 0.7500 1
]
|
0.0
|
Ricci_MP
|
TiZn16
|
14.1867
|
14.4156
|
14.5483
|
14.7183
|
mp-2327
|
1
|
156980065028976.62
|
277453819606945.9
|
382746610751134.5
|
569089954281821.4
|
data_[Ti4Zn64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.7073]
_cell_length_b [11.5189]
_cell_length_c [11.6733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiZn16]
_chemical_formula_sum '[Ti4 Zn64]'
_cell_volume [1036.3433]
_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
[
Ti Ti0 4 0.0000 0.0471 0.7500 1
Zn Zn1 16 0.1681 0.1852 0.5692 1
Zn Zn2 16 0.2057 0.4470 0.6350 1
Zn Zn3 8 0.0000 0.1760 0.1409 1
Zn Zn4 8 0.0000 0.3793 0.0308 1
Zn Zn5 8 0.1654 0.3574 0.2500 1
Zn Zn6 4 0.0000 0.0000 0.0000 1
Zn Zn7 4 0.0000 0.2888 0.7500 1
]
|
0.0
|
Ricci_MP
|
TiZn16
|
14.1958
|
14.4432
|
14.5829
|
14.7552
|
mp-2330
|
0
|
166629306165870.25
|
148753879241553.56
|
67160196960270.06
|
31538224559006.8
|
data_[Nb4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6369]
_cell_length_b [3.4674]
_cell_length_c [9.3110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb2Se3]
_chemical_formula_sum '[Nb4 Se6]'
_cell_volume [207.7657]
_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
[
Nb Nb0 2 0.1141 0.7500 0.6353 1
Nb Nb1 2 0.3188 0.7500 0.0019 1
Se Se2 2 0.0280 0.2500 0.8432 1
Se Se3 2 0.2711 0.2500 0.4870 1
Se Se4 2 0.4763 0.2500 0.2031 1
]
|
0.0
|
Ricci_MP
|
Nb2Se3
|
14.2218
|
14.1725
|
13.8271
|
13.4988
|
mp-2330
|
1
|
105640201791572.3
|
97010159681352.12
|
42850655039752.24
|
35922329126496.28
|
data_[Nb4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6369]
_cell_length_b [3.4674]
_cell_length_c [9.3110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb2Se3]
_chemical_formula_sum '[Nb4 Se6]'
_cell_volume [207.7657]
_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
[
Nb Nb0 2 0.1141 0.7500 0.6353 1
Nb Nb1 2 0.3188 0.7500 0.0019 1
Se Se2 2 0.0280 0.2500 0.8432 1
Se Se3 2 0.2711 0.2500 0.4870 1
Se Se4 2 0.4763 0.2500 0.2031 1
]
|
0.0
|
Ricci_MP
|
Nb2Se3
|
14.0238
|
13.9868
|
13.632
|
13.5554
|
mp-2331
|
0
|
38582377538952.59
|
84061421702213.39
|
120540022010530.58
|
151740698885457.28
|
data_[B12Mo6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0280]
_cell_length_b [3.0280]
_cell_length_c [20.9658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B2Mo]
_chemical_formula_sum '[B12 Mo6]'
_cell_volume [166.4722]
_cell_formula_units_Z [6]
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
[
B B0 6 0.0000 0.0000 0.1816 1
B B1 6 0.0000 0.0000 0.3322 1
Mo Mo2 6 0.0000 0.0000 0.0756 1
]
|
0.0
|
Ricci_MP
|
B2Mo
|
13.5864
|
13.9246
|
14.0811
|
14.1811
|
mp-2331
|
1
|
40359632417054.8
|
88864607764665.45
|
128504539667336.0
|
162765264731494.75
|
data_[B12Mo6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0280]
_cell_length_b [3.0280]
_cell_length_c [20.9658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B2Mo]
_chemical_formula_sum '[B12 Mo6]'
_cell_volume [166.4722]
_cell_formula_units_Z [6]
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
[
B B0 6 0.0000 0.0000 0.1816 1
B B1 6 0.0000 0.0000 0.3322 1
Mo Mo2 6 0.0000 0.0000 0.0756 1
]
|
0.0
|
Ricci_MP
|
B2Mo
|
13.6059
|
13.9487
|
14.1089
|
14.2116
|
mp-2332
|
0
|
227394999820179.2
|
212866241279473.4
|
259454774629068.6
|
384076307260113.2
|
data_[Ho16C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.1894]
_cell_length_b [8.1894]
_cell_length_c [8.1894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ho2C3]
_chemical_formula_sum '[Ho16 C24]'
_cell_volume [549.2253]
_cell_formula_units_Z [8]
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 16 0.0504 0.0504 0.0504 1
C C1 24 0.0000 0.2500 0.2931 1
]
|
0.0
|
Ricci_MP
|
Ho2C3
|
14.3568
|
14.3281
|
14.4141
|
14.5844
|
mp-2332
|
1
|
301622534284744.2
|
308564574733404.1
|
371019623081571.4
|
494424537616970.3
|
data_[Ho16C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.1894]
_cell_length_b [8.1894]
_cell_length_c [8.1894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ho2C3]
_chemical_formula_sum '[Ho16 C24]'
_cell_volume [549.2253]
_cell_formula_units_Z [8]
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 16 0.0504 0.0504 0.0504 1
C C1 24 0.0000 0.2500 0.2931 1
]
|
0.0
|
Ricci_MP
|
Ho2C3
|
14.4795
|
14.4893
|
14.5694
|
14.6941
|
mp-2334
|
0
|
83942429533723.7
|
351040587714979.5
|
714161689965935.4
|
1461693976469778.5
|
data_[Dy1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4647]
_cell_length_b [3.4647]
_cell_length_c [3.4647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [DyCu]
_chemical_formula_sum '[Dy1 Cu1]'
_cell_volume [41.5908]
_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
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
DyCu
|
13.924
|
14.5454
|
14.8538
|
15.1649
|
mp-2334
|
1
|
75709522087244.72
|
358173607442076.75
|
727210578438440.4
|
1483150429382402.2
|
data_[Dy1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4647]
_cell_length_b [3.4647]
_cell_length_c [3.4647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [DyCu]
_chemical_formula_sum '[Dy1 Cu1]'
_cell_volume [41.5908]
_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
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
DyCu
|
13.8792
|
14.5541
|
14.8617
|
15.1712
|
mp-2337
|
0
|
554866427490709.44
|
1647330118938115.8
|
2802369601150936.5
|
3770249991310046.5
|
data_[Hf8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.8799]
_cell_length_b [6.8799]
_cell_length_c [6.8799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HfCo2]
_chemical_formula_sum '[Hf8 Co16]'
_cell_volume [325.6485]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HfCo2
|
14.7442
|
15.2168
|
15.4475
|
15.5764
|
mp-2337
|
1
|
546523263682653.3
|
1619139070609383.2
|
2755049064956929.0
|
3711884444420513.0
|
data_[Hf8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.8799]
_cell_length_b [6.8799]
_cell_length_c [6.8799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HfCo2]
_chemical_formula_sum '[Hf8 Co16]'
_cell_volume [325.6485]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HfCo2
|
14.7376
|
15.2093
|
15.4401
|
15.5696
|
mp-2338
|
0
|
466321718860246.06
|
671034403393313.6
|
640441550639901.1
|
544519456058514.5
|
data_[Tb4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.4923]
_cell_length_b [7.1747]
_cell_length_c [7.5821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TbZn2]
_chemical_formula_sum '[Tb4 Zn8]'
_cell_volume [244.3772]
_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
[
Tb Tb0 4 0.0000 0.2500 0.5299 1
Zn Zn1 8 0.0000 0.0438 0.1659 1
]
|
0.0
|
Ricci_MP
|
TbZn2
|
14.6687
|
14.8267
|
14.8065
|
14.736
|
mp-2338
|
1
|
487001711838704.06
|
677994727792982.9
|
645610658980178.6
|
556358828954656.5
|
data_[Tb4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.4923]
_cell_length_b [7.1747]
_cell_length_c [7.5821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TbZn2]
_chemical_formula_sum '[Tb4 Zn8]'
_cell_volume [244.3772]
_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
[
Tb Tb0 4 0.0000 0.2500 0.5299 1
Zn Zn1 8 0.0000 0.0438 0.1659 1
]
|
0.0
|
Ricci_MP
|
TbZn2
|
14.6875
|
14.8312
|
14.81
|
14.7454
|
mp-2339
|
0
|
6699177970437.144
|
1157313468757.15
|
19625131358715.336
|
99984984940950.64
|
data_[Ti6Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.0437]
_cell_length_b [5.0437]
_cell_length_c [5.0437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ti3Pt]
_chemical_formula_sum '[Ti6 Pt2]'
_cell_volume [128.3036]
_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
[
Ti Ti0 6 0.0000 0.2500 0.5000 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Pt
|
12.826
|
12.0635
|
13.2928
|
13.9999
|
mp-2339
|
1
|
7456643394819.808
|
1164625609705.665
|
20365143725041.47
|
101054623932160.3
|
data_[Ti6Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.0437]
_cell_length_b [5.0437]
_cell_length_c [5.0437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ti3Pt]
_chemical_formula_sum '[Ti6 Pt2]'
_cell_volume [128.3036]
_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
[
Ti Ti0 6 0.0000 0.2500 0.5000 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Pt
|
12.8725
|
12.0662
|
13.3089
|
14.0046
|
mp-2340
|
0
|
821372256561156.0
|
1069207024262100.4
|
1175169698403143.2
|
1194798578891534.0
|
data_[Na6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.2794]
_cell_length_b [6.2794]
_cell_length_c [4.5069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Na2O2]
_chemical_formula_sum '[Na6 O6]'
_cell_volume [153.9056]
_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
[
Na Na0 3 0.0000 0.3656 0.0000 1
Na Na1 3 0.0000 0.6998 0.5000 1
O O2 4 0.3333 0.6667 0.3276 1
O O3 2 0.0000 0.0000 0.1705 1
]
|
1.7552022874296502
|
Ricci_MP
|
Na2O2
|
14.9145
|
15.0291
|
15.0701
|
15.0773
|
mp-2340
|
1
|
440566552133528.2
|
932135675332210.0
|
1414694780276926.8
|
2087439425871601.5
|
data_[Na6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.2794]
_cell_length_b [6.2794]
_cell_length_c [4.5069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Na2O2]
_chemical_formula_sum '[Na6 O6]'
_cell_volume [153.9056]
_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
[
Na Na0 3 0.0000 0.3656 0.0000 1
Na Na1 3 0.0000 0.6998 0.5000 1
O O2 4 0.3333 0.6667 0.3276 1
O O3 2 0.0000 0.0000 0.1705 1
]
|
1.7552022874296502
|
Ricci_MP
|
Na2O2
|
14.644
|
14.9695
|
15.1507
|
15.3196
|
mp-2341
|
0
|
992968030540082.4
|
1543378521889731.8
|
1985500099577870.8
|
2512647398836500.0
|
data_[Li6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5645]
_cell_length_b [3.5645]
_cell_length_c [6.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3N]
_chemical_formula_sum '[Li6 N2]'
_cell_volume [69.8615]
_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 4 0.3333 0.6667 0.5767 1
Li Li1 2 0.0000 0.0000 0.2500 1
N N2 2 0.3333 0.6667 0.2500 1
]
|
1.2179951472655302
|
Ricci_MP
|
Li3N
|
14.9969
|
15.1885
|
15.2979
|
15.4001
|
mp-2341
|
1
|
436677332545068.5
|
1024482654385687.6
|
1678463282110871.2
|
2628767025216655.5
|
data_[Li6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5645]
_cell_length_b [3.5645]
_cell_length_c [6.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3N]
_chemical_formula_sum '[Li6 N2]'
_cell_volume [69.8615]
_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 4 0.3333 0.6667 0.5767 1
Li Li1 2 0.0000 0.0000 0.2500 1
N N2 2 0.3333 0.6667 0.2500 1
]
|
1.2179951472655302
|
Ricci_MP
|
Li3N
|
14.6402
|
15.0105
|
15.2249
|
15.4198
|
mp-2343
|
0
|
401431952825007.7
|
627123384674984.9
|
643498287667224.9
|
435422270156267.7
|
data_[Mg8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8166]
_cell_length_b [6.8166]
_cell_length_c [6.8166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2Sn]
_chemical_formula_sum '[Mg8 Sn4]'
_cell_volume [316.7468]
_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
[
Mg Mg0 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mg2Sn
|
14.6036
|
14.7974
|
14.8085
|
14.6389
|
mp-2343
|
1
|
6141324342119.304
|
2092569994613.3623
|
27892515707875.33
|
122738766279114.69
|
data_[Mg8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8166]
_cell_length_b [6.8166]
_cell_length_c [6.8166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2Sn]
_chemical_formula_sum '[Mg8 Sn4]'
_cell_volume [316.7468]
_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
[
Mg Mg0 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mg2Sn
|
12.7883
|
12.3207
|
13.4455
|
14.089
|
mp-2345
|
0
|
874862050404763.4
|
806647751794351.9
|
737028419180958.9
|
650840146116274.9
|
data_[Dy32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.6760]
_cell_length_b [10.6760]
_cell_length_c [10.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Dy2O3]
_chemical_formula_sum '[Dy32 O48]'
_cell_volume [1216.8093]
_cell_formula_units_Z [16]
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
[
Dy Dy0 24 0.0000 0.2500 0.2825 1
Dy Dy1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0987 0.6411 0.3705 1
]
|
3.925106064885701
|
Ricci_MP
|
Dy2O3
|
14.9419
|
14.9067
|
14.8675
|
14.8135
|
mp-2345
|
1
|
229867827888760.6
|
554394853511729.7
|
919992113603203.6
|
1433906016350359.5
|
data_[Dy32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.6760]
_cell_length_b [10.6760]
_cell_length_c [10.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Dy2O3]
_chemical_formula_sum '[Dy32 O48]'
_cell_volume [1216.8093]
_cell_formula_units_Z [16]
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
[
Dy Dy0 24 0.0000 0.2500 0.2825 1
Dy Dy1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0987 0.6411 0.3705 1
]
|
3.925106064885701
|
Ricci_MP
|
Dy2O3
|
14.3615
|
14.7438
|
14.9638
|
15.1565
|
mp-2346
|
0
|
292352806069315.4
|
743152908620385.9
|
1177184383629073.5
|
1611382655154127.0
|
data_[Ni2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6458]
_cell_length_b [3.6458]
_cell_length_c [5.0451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiAs]
_chemical_formula_sum '[Ni2 As2]'
_cell_volume [58.0743]
_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
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
As As1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiAs
|
14.4659
|
14.8711
|
15.0708
|
15.2072
|
mp-2346
|
1
|
297692545072155.7
|
743584349895272.1
|
1166453037898247.2
|
1584432459277867.2
|
data_[Ni2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6458]
_cell_length_b [3.6458]
_cell_length_c [5.0451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiAs]
_chemical_formula_sum '[Ni2 As2]'
_cell_volume [58.0743]
_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
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
As As1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiAs
|
14.4738
|
14.8713
|
15.0669
|
15.1999
|
mp-2349
|
0
|
224895308459540.5
|
472332130341499.6
|
652402234977696.5
|
828942644158017.0
|
data_[Y4Cd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.1629]
_cell_length_b [10.9703]
_cell_length_c [4.9034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YCd3]
_chemical_formula_sum '[Y4 Cd12]'
_cell_volume [385.3030]
_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
[
Y Y0 4 0.0000 0.3638 0.2500 1
Cd Cd1 8 0.2156 0.0941 0.2500 1
Cd Cd2 4 0.0000 0.1754 0.7500 1
]
|
0.0
|
Ricci_MP
|
YCd3
|
14.352
|
14.6742
|
14.8145
|
14.9185
|
mp-2349
|
1
|
222622113732110.6
|
459246010732641.94
|
639641600731519.9
|
823120536768955.4
|
data_[Y4Cd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.1629]
_cell_length_b [10.9703]
_cell_length_c [4.9034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YCd3]
_chemical_formula_sum '[Y4 Cd12]'
_cell_volume [385.3030]
_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
[
Y Y0 4 0.0000 0.3638 0.2500 1
Cd Cd1 8 0.2156 0.0941 0.2500 1
Cd Cd2 4 0.0000 0.1754 0.7500 1
]
|
0.0
|
Ricci_MP
|
YCd3
|
14.3476
|
14.662
|
14.8059
|
14.9155
|
mp-2352
|
0
|
1172963661588518.0
|
1214658057930832.8
|
1199026320474790.5
|
1151438225943479.2
|
data_[Na8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5951]
_cell_length_b [5.5951]
_cell_length_c [5.5951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2O]
_chemical_formula_sum '[Na8 O4]'
_cell_volume [175.1543]
_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
[
Na Na0 8 0.2500 0.2500 0.2500 1
O O1 4 0.0000 0.0000 0.0000 1
]
|
1.873503778761
|
Ricci_MP
|
Na2O
|
15.0693
|
15.0845
|
15.0788
|
15.0612
|
mp-2352
|
1
|
173667225422174.8
|
439803490925100.3
|
782734984517082.5
|
1353546258005962.0
|
data_[Na8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5951]
_cell_length_b [5.5951]
_cell_length_c [5.5951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2O]
_chemical_formula_sum '[Na8 O4]'
_cell_volume [175.1543]
_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
[
Na Na0 8 0.2500 0.2500 0.2500 1
O O1 4 0.0000 0.0000 0.0000 1
]
|
1.873503778761
|
Ricci_MP
|
Na2O
|
14.2397
|
14.6433
|
14.8936
|
15.1315
|
mp-2354
|
0
|
966154811293610.0
|
1840125970315744.8
|
2133125213224336.0
|
1663631137588985.0
|
data_[Ti6Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1981]
_cell_length_b [5.1981]
_cell_length_c [5.1981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ti3Hg]
_chemical_formula_sum '[Ti6 Hg2]'
_cell_volume [140.4522]
_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
[
Ti Ti0 6 0.0000 0.5000 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Hg
|
14.985
|
15.2648
|
15.329
|
15.2211
|
mp-2354
|
1
|
1049634284789352.0
|
1910233322269546.0
|
2156256037881376.8
|
1633681249771478.8
|
data_[Ti6Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1981]
_cell_length_b [5.1981]
_cell_length_c [5.1981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ti3Hg]
_chemical_formula_sum '[Ti6 Hg2]'
_cell_volume [140.4522]
_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
[
Ti Ti0 6 0.0000 0.5000 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Hg
|
15.021
|
15.2811
|
15.3337
|
15.2132
|
mp-2355
|
0
|
148316395329879.8
|
312603360669917.6
|
566123712874535.9
|
1061942535981481.0
|
data_[Mo2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.3993]
_cell_length_b [3.3993]
_cell_length_c [4.9293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [MoN]
_chemical_formula_sum '[Mo2 N2]'
_cell_volume [49.3273]
_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 2 0.0000 0.0000 0.2520 1
N N1 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
MoN
|
14.1712
|
14.495
|
14.7529
|
15.0261
|
mp-2355
|
1
|
131432224843685.06
|
307604759500056.75
|
550073962179995.8
|
1022496561029750.0
|
data_[Mo2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.3993]
_cell_length_b [3.3993]
_cell_length_c [4.9293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [MoN]
_chemical_formula_sum '[Mo2 N2]'
_cell_volume [49.3273]
_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 2 0.0000 0.0000 0.2520 1
N N1 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
MoN
|
14.1187
|
14.488
|
14.7404
|
15.0097
|
mp-2358
|
0
|
358557317290210.94
|
807875026829902.5
|
1272648074513207.0
|
1978051745260512.0
|
data_[Sm8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9781]
_cell_length_b [7.9781]
_cell_length_c [7.9781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SmAl2]
_chemical_formula_sum '[Sm8 Al16]'
_cell_volume [507.8098]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
SmAl2
|
14.5546
|
14.9073
|
15.1047
|
15.2962
|
mp-2358
|
1
|
355295058134128.8
|
803390550236314.9
|
1261752949486007.5
|
1947132905312179.2
|
data_[Sm8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9781]
_cell_length_b [7.9781]
_cell_length_c [7.9781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SmAl2]
_chemical_formula_sum '[Sm8 Al16]'
_cell_volume [507.8098]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
SmAl2
|
14.5506
|
14.9049
|
15.101
|
15.2894
|
mp-2360
|
0
|
408552609677702.7
|
1127559955558468.2
|
2037158430652075.2
|
3575741414028027.5
|
data_[Ca4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5884]
_cell_length_b [10.8865]
_cell_length_c [4.0200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaGe]
_chemical_formula_sum '[Ca4 Ge4]'
_cell_volume [200.8065]
_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
[
Ca Ca0 4 0.0000 0.3633 0.2500 1
Ge Ge1 4 0.0000 0.0768 0.2500 1
]
|
0.0
|
Ricci_MP
|
CaGe
|
14.6112
|
15.0521
|
15.309
|
15.5534
|
mp-2360
|
1
|
415218762083959.8
|
1136750092366772.8
|
2051910858175030.0
|
3611646976354054.5
|
data_[Ca4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5884]
_cell_length_b [10.8865]
_cell_length_c [4.0200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaGe]
_chemical_formula_sum '[Ca4 Ge4]'
_cell_volume [200.8065]
_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
[
Ca Ca0 4 0.0000 0.3633 0.2500 1
Ge Ge1 4 0.0000 0.0768 0.2500 1
]
|
0.0
|
Ricci_MP
|
CaGe
|
14.6183
|
15.0557
|
15.3122
|
15.5577
|
mp-2361
|
0
|
95870776237564.64
|
221856753883569.2
|
305934193655330.5
|
363100421475425.6
|
data_[Hf10Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.1132]
_cell_length_b [8.1132]
_cell_length_c [5.7085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Hf5Al3]
_chemical_formula_sum '[Hf10 Al6]'
_cell_volume [325.4178]
_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
[
Hf Hf0 6 0.0000 0.2377 0.2500 1
Hf Hf1 4 0.3333 0.6667 0.5000 1
Al Al2 6 0.0000 0.3969 0.7500 1
]
|
0.0
|
Ricci_MP
|
Hf5Al3
|
13.9817
|
14.3461
|
14.4856
|
14.56
|
mp-2361
|
1
|
106854689340238.8
|
238150761425265.1
|
325417341120592.2
|
381200119756747.6
|
data_[Hf10Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.1132]
_cell_length_b [8.1132]
_cell_length_c [5.7085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Hf5Al3]
_chemical_formula_sum '[Hf10 Al6]'
_cell_volume [325.4178]
_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
[
Hf Hf0 6 0.0000 0.2377 0.2500 1
Hf Hf1 4 0.3333 0.6667 0.5000 1
Al Al2 6 0.0000 0.3969 0.7500 1
]
|
0.0
|
Ricci_MP
|
Hf5Al3
|
14.0288
|
14.3769
|
14.5124
|
14.5812
|
mp-2363
|
0
|
614762010526.9293
|
2566902003918.675
|
6771573674704.622
|
21903264488562.074
|
data_[Hf8Mo16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5850]
_cell_length_b [7.5850]
_cell_length_c [7.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HfMo2]
_chemical_formula_sum '[Hf8 Mo16]'
_cell_volume [436.3809]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Mo Mo1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HfMo2
|
11.7887
|
12.4094
|
12.8307
|
13.3405
|
mp-2363
|
1
|
70588203831.87254
|
3502410071492.776
|
8886405308074.47
|
26242415017898.69
|
data_[Hf8Mo16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5850]
_cell_length_b [7.5850]
_cell_length_c [7.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HfMo2]
_chemical_formula_sum '[Hf8 Mo16]'
_cell_volume [436.3809]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Mo Mo1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HfMo2
|
10.8487
|
12.5444
|
12.9487
|
13.419
|
mp-2365
|
0
|
1295663568028.5637
|
83449227183.55992
|
1961149974757.9656
|
20721942448005.41
|
data_[Pr16As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.1261]
_cell_length_b [9.1261]
_cell_length_c [9.1261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr4As3]
_chemical_formula_sum '[Pr16 As12]'
_cell_volume [760.0846]
_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
[
Pr Pr0 16 0.0662 0.0662 0.0662 1
As As1 12 0.0000 0.2500 0.3750 1
]
|
0.0
|
Ricci_MP
|
Pr4As3
|
12.1125
|
10.9214
|
12.2925
|
13.3164
|
mp-2365
|
1
|
5223033031935.754
|
2634670492326.37
|
1419087101.3421662
|
10371827045063.52
|
data_[Pr16As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.1261]
_cell_length_b [9.1261]
_cell_length_c [9.1261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr4As3]
_chemical_formula_sum '[Pr16 As12]'
_cell_volume [760.0846]
_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
[
Pr Pr0 16 0.0662 0.0662 0.0662 1
As As1 12 0.0000 0.2500 0.3750 1
]
|
0.0
|
Ricci_MP
|
Pr4As3
|
12.7179
|
12.4207
|
9.152
|
13.0159
|
mp-2369
|
0
|
28163272582728.785
|
41777374606498.22
|
89283233268873.44
|
170984025275641.03
|
data_[Sn4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3361]
_cell_length_b [3.9094]
_cell_length_c [6.4607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnPd]
_chemical_formula_sum '[Sn4 Pd4]'
_cell_volume [160.0328]
_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
[
Sn Sn0 4 0.1920 0.2500 0.5914 1
Pd Pd1 4 0.0101 0.2500 0.1873 1
]
|
0.0
|
Ricci_MP
|
SnPd
|
13.4497
|
13.6209
|
13.9508
|
14.233
|
mp-2369
|
1
|
13916622858188.115
|
39463517157924.05
|
89215453965997.89
|
177180990522204.0
|
data_[Sn4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3361]
_cell_length_b [3.9094]
_cell_length_c [6.4607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnPd]
_chemical_formula_sum '[Sn4 Pd4]'
_cell_volume [160.0328]
_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
[
Sn Sn0 4 0.1920 0.2500 0.5914 1
Pd Pd1 4 0.0101 0.2500 0.1873 1
]
|
0.0
|
Ricci_MP
|
SnPd
|
13.1435
|
13.5962
|
13.9504
|
14.2484
|
mp-2373
|
0
|
179746127286925.7
|
140855772653556.84
|
70487821229585.03
|
7208022761927.414
|
data_[Pr8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4827]
_cell_length_b [7.4827]
_cell_length_c [7.4827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrFe2]
_chemical_formula_sum '[Pr8 Fe16]'
_cell_volume [418.9600]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Fe Fe1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PrFe2
|
14.2547
|
14.1488
|
13.8481
|
12.8578
|
mp-2373
|
1
|
166198639663268.47
|
135915378791102.48
|
68997274407464.25
|
7035952534192.93
|
data_[Pr8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4827]
_cell_length_b [7.4827]
_cell_length_c [7.4827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrFe2]
_chemical_formula_sum '[Pr8 Fe16]'
_cell_volume [418.9600]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Fe Fe1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PrFe2
|
14.2206
|
14.1333
|
13.8388
|
12.8473
|
mp-2377
|
0
|
377253430585872.3
|
949498394657702.8
|
1773550127702587.2
|
3516914604965194.0
|
data_[Ga2Mo6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.9766]
_cell_length_b [4.9766]
_cell_length_c [4.9766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [GaMo3]
_chemical_formula_sum '[Ga2 Mo6]'
_cell_volume [123.2565]
_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
[
Ga Ga0 2 0.0000 0.0000 0.0000 1
Mo Mo1 6 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
GaMo3
|
14.5766
|
14.9775
|
15.2488
|
15.5462
|
mp-2377
|
1
|
378926129087029.5
|
954906238385738.4
|
1780940566044475.0
|
3522686999464394.5
|
data_[Ga2Mo6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.9766]
_cell_length_b [4.9766]
_cell_length_c [4.9766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [GaMo3]
_chemical_formula_sum '[Ga2 Mo6]'
_cell_volume [123.2565]
_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
[
Ga Ga0 2 0.0000 0.0000 0.0000 1
Mo Mo1 6 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
GaMo3
|
14.5786
|
14.98
|
15.2506
|
15.5469
|
mp-2378
|
0
|
54475832220948.48
|
57644204300037.72
|
82420963546026.08
|
119482965951251.2
|
data_[Th6Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.1034]
_cell_length_b [8.1034]
_cell_length_c [4.2451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Th3Al2]
_chemical_formula_sum '[Th6 Al4]'
_cell_volume [278.7512]
_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 4 0.1759 0.3241 0.5000 1
Th Th1 2 0.0000 0.0000 0.0000 1
Al Al2 4 0.1179 0.6179 0.0000 1
]
|
0.0
|
Ricci_MP
|
Th3Al2
|
13.7362
|
13.7608
|
13.916
|
14.0773
|
mp-2378
|
1
|
50840590409311.48
|
54354240406239.23
|
79278333699707.67
|
117971437963170.56
|
data_[Th6Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.1034]
_cell_length_b [8.1034]
_cell_length_c [4.2451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Th3Al2]
_chemical_formula_sum '[Th6 Al4]'
_cell_volume [278.7512]
_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 4 0.1759 0.3241 0.5000 1
Th Th1 2 0.0000 0.0000 0.0000 1
Al Al2 4 0.1179 0.6179 0.0000 1
]
|
0.0
|
Ricci_MP
|
Th3Al2
|
13.7062
|
13.7352
|
13.8992
|
14.0718
|
mp-2381
|
0
|
58154858212409.0
|
615266082128.7123
|
41417437077349.84
|
201202240648185.6
|
data_[Er1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3998]
_cell_length_b [3.3998]
_cell_length_c [3.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ErRh]
_chemical_formula_sum '[Er1 Rh1]'
_cell_volume [39.2988]
_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 0.0000 0.0000 0.0000 1
Rh Rh1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErRh
|
13.7646
|
11.7891
|
13.6172
|
14.3036
|
mp-2381
|
1
|
11603834626700.414
|
23576324736463.95
|
154618252635135.0
|
400507176028348.8
|
data_[Er1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3998]
_cell_length_b [3.3998]
_cell_length_c [3.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ErRh]
_chemical_formula_sum '[Er1 Rh1]'
_cell_volume [39.2988]
_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 0.0000 0.0000 0.0000 1
Rh Rh1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErRh
|
13.0646
|
13.3725
|
14.1893
|
14.6026
|
mp-2384
|
0
|
152447818905924.84
|
262395356765153.1
|
376805362064811.7
|
489207469253192.5
|
data_[La4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0509]
_cell_length_b [6.0509]
_cell_length_c [6.0509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaP]
_chemical_formula_sum '[La4 P4]'
_cell_volume [221.5448]
_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
[
La La0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LaP
|
14.1831
|
14.419
|
14.5761
|
14.6895
|
mp-2384
|
1
|
422522339782732.0
|
655446031539789.4
|
579636492914575.8
|
266749227647793.47
|
data_[La4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0509]
_cell_length_b [6.0509]
_cell_length_c [6.0509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaP]
_chemical_formula_sum '[La4 P4]'
_cell_volume [221.5448]
_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
[
La La0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LaP
|
14.6258
|
14.8165
|
14.7632
|
14.4261
|
mp-2385
|
0
|
544515189648512.0
|
1238602458970620.8
|
1706418519705573.0
|
1884674632525691.2
|
data_[Ta8Cr16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9374]
_cell_length_b [6.9374]
_cell_length_c [6.9374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TaCr2]
_chemical_formula_sum '[Ta8 Cr16]'
_cell_volume [333.8775]
_cell_formula_units_Z [8]
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
[
Ta Ta0 8 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TaCr2
|
14.736
|
15.0929
|
15.2321
|
15.2752
|
mp-2385
|
1
|
546599089104196.25
|
1248175636308818.2
|
1715091814290041.2
|
1893293307214316.0
|
data_[Ta8Cr16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9374]
_cell_length_b [6.9374]
_cell_length_c [6.9374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TaCr2]
_chemical_formula_sum '[Ta8 Cr16]'
_cell_volume [333.8775]
_cell_formula_units_Z [8]
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
[
Ta Ta0 8 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TaCr2
|
14.7377
|
15.0963
|
15.2343
|
15.2772
|
mp-2387
|
0
|
63447934187357.41
|
244368570200705.3
|
557420444145728.0
|
933590204395454.6
|
data_[Th8Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.6347]
_cell_length_b [7.6347]
_cell_length_c [5.5727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Th2Zn]
_chemical_formula_sum '[Th8 Zn4]'
_cell_volume [324.8234]
_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
[
Th Th0 8 0.1581 0.3419 0.5000 1
Zn Zn1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Th2Zn
|
13.8024
|
14.388
|
14.7462
|
14.9702
|
mp-2387
|
1
|
64198845358244.78
|
267546503459850.53
|
591860788440906.4
|
966659734533498.6
|
data_[Th8Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.6347]
_cell_length_b [7.6347]
_cell_length_c [5.5727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Th2Zn]
_chemical_formula_sum '[Th8 Zn4]'
_cell_volume [324.8234]
_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
[
Th Th0 8 0.1581 0.3419 0.5000 1
Zn Zn1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Th2Zn
|
13.8075
|
14.4274
|
14.7722
|
14.9853
|
mp-2388
|
0
|
2174983733648004.0
|
4212953718098648.0
|
5609929233506867.0
|
6588896223537604.0
|
data_[Cd4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1331]
_cell_length_b [6.1331]
_cell_length_c [6.1331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CdTe]
_chemical_formula_sum '[Cd4 Te4]'
_cell_volume [230.6992]
_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
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CdTe
|
15.3375
|
15.6246
|
15.749
|
15.8188
|
mp-2388
|
1
|
1964687462048563.2
|
3953143316884537.0
|
5156838327695037.0
|
5908146437860343.0
|
data_[Cd4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1331]
_cell_length_b [6.1331]
_cell_length_c [6.1331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CdTe]
_chemical_formula_sum '[Cd4 Te4]'
_cell_volume [230.6992]
_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
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CdTe
|
15.2933
|
15.5969
|
15.7124
|
15.7715
|
mp-2389
|
0
|
165166968229794.22
|
166558977180289.72
|
86206270667623.45
|
2607469156690.7144
|
data_[Nd8Mg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6809]
_cell_length_b [8.6809]
_cell_length_c [8.6809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdMg2]
_chemical_formula_sum '[Nd8 Mg16]'
_cell_volume [654.1759]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Mg Mg1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NdMg2
|
14.2179
|
14.2216
|
13.9355
|
12.4162
|
mp-2389
|
1
|
143964293536388.3
|
152029052586471.97
|
78975781857613.1
|
1591014967216.4463
|
data_[Nd8Mg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6809]
_cell_length_b [8.6809]
_cell_length_c [8.6809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdMg2]
_chemical_formula_sum '[Nd8 Mg16]'
_cell_volume [654.1759]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1
Mg Mg1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NdMg2
|
14.1583
|
14.1819
|
13.8975
|
12.2017
|
mp-2391
|
0
|
34305288606572.14
|
100565994553316.08
|
151330767071696.97
|
217919903562958.28
|
data_[Yb1Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0837]
_cell_length_b [4.0837]
_cell_length_c [4.0837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbPd3]
_chemical_formula_sum '[Yb1 Pd3]'
_cell_volume [68.1008]
_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
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Pd Pd1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YbPd3
|
13.5354
|
14.0025
|
14.1799
|
14.3383
|
mp-2391
|
1
|
34462403276986.96
|
106002320759332.12
|
158770830990855.25
|
228369659070715.1
|
data_[Yb1Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0837]
_cell_length_b [4.0837]
_cell_length_c [4.0837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbPd3]
_chemical_formula_sum '[Yb1 Pd3]'
_cell_volume [68.1008]
_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
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Pd Pd1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YbPd3
|
13.5373
|
14.0253
|
14.2008
|
14.3586
|
mp-2392
|
0
|
7667872772676192.0
|
1.1902075731838258e+16
|
1.402633628229249e+16
|
1.4850470707185998e+16
|
data_[Th8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.0086]
_cell_length_b [10.7853]
_cell_length_c [8.0251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Th2Se5]
_chemical_formula_sum '[Th8 Se20]'
_cell_volume [693.1720]
_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
[
Th Th0 8 0.2424 0.1474 0.0082 1
Se Se1 8 0.1139 0.3967 0.1352 1
Se Se2 8 0.1296 0.1066 0.3791 1
Se Se3 4 0.0000 0.2480 0.7500 1
]
|
0.6899990605380201
|
Ricci_MP
|
Th2Se5
|
15.8847
|
16.0756
|
16.1469
|
16.1717
|
mp-2392
|
1
|
5745623075355846.0
|
8893310879918253.0
|
1.0132690011257366e+16
|
9520662506990078.0
|
data_[Th8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.0086]
_cell_length_b [10.7853]
_cell_length_c [8.0251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Th2Se5]
_chemical_formula_sum '[Th8 Se20]'
_cell_volume [693.1720]
_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
[
Th Th0 8 0.2424 0.1474 0.0082 1
Se Se1 8 0.1139 0.3967 0.1352 1
Se Se2 8 0.1296 0.1066 0.3791 1
Se Se3 4 0.0000 0.2480 0.7500 1
]
|
0.6899990605380201
|
Ricci_MP
|
Th2Se5
|
15.7593
|
15.9491
|
16.0057
|
15.9787
|
mp-2393
|
0
|
1593403018789205.2
|
3362154140292311.5
|
4562167260412527.0
|
4664844611354516.0
|
data_[Y1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7867]
_cell_length_b [4.7867]
_cell_length_c [4.7867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YTl3]
_chemical_formula_sum '[Y1 Tl3]'
_cell_volume [109.6766]
_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 0.0000 0.0000 0.0000 1
Tl Tl1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YTl3
|
15.2023
|
15.5266
|
15.6592
|
15.6688
|
mp-2393
|
1
|
1628478706800209.0
|
3345463250924520.5
|
4467013698602226.5
|
4450851030814666.5
|
data_[Y1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7867]
_cell_length_b [4.7867]
_cell_length_c [4.7867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YTl3]
_chemical_formula_sum '[Y1 Tl3]'
_cell_volume [109.6766]
_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 0.0000 0.0000 0.0000 1
Tl Tl1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YTl3
|
15.2118
|
15.5245
|
15.65
|
15.6484
|
mp-2395
|
0
|
95021362079800.02
|
344696010192832.06
|
853814980978141.1
|
1365288957752671.2
|
data_[Sb24Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.3818]
_cell_length_b [9.3818]
_cell_length_c [9.3818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Sb3Rh]
_chemical_formula_sum '[Sb24 Rh8]'
_cell_volume [825.7731]
_cell_formula_units_Z [8]
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
[
Sb Sb0 24 0.0000 0.1550 0.3403 1
Rh Rh1 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sb3Rh
|
13.9778
|
14.5374
|
14.9314
|
15.1352
|
mp-2395
|
1
|
832623187306399.9
|
1559200851291657.2
|
1773289469412948.8
|
890594677467756.0
|
data_[Sb24Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.3818]
_cell_length_b [9.3818]
_cell_length_c [9.3818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Sb3Rh]
_chemical_formula_sum '[Sb24 Rh8]'
_cell_volume [825.7731]
_cell_formula_units_Z [8]
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
[
Sb Sb0 24 0.0000 0.1550 0.3403 1
Rh Rh1 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sb3Rh
|
14.9204
|
15.1929
|
15.2488
|
14.9497
|
mp-2396
|
0
|
19684535505161.92
|
259730323591370.16
|
1020054997112654.0
|
1756806021712797.0
|
data_[Ho8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1627]
_cell_length_b [7.1627]
_cell_length_c [7.1627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoCo2]
_chemical_formula_sum '[Ho8 Co16]'
_cell_volume [367.4845]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
HoCo2
|
13.2941
|
14.4145
|
15.0086
|
15.2447
|
mp-2396
|
1
|
10198833009225.422
|
296876302449001.06
|
1074739775858114.0
|
1807733584045998.8
|
data_[Ho8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1627]
_cell_length_b [7.1627]
_cell_length_c [7.1627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoCo2]
_chemical_formula_sum '[Ho8 Co16]'
_cell_volume [367.4845]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
HoCo2
|
13.0086
|
14.4726
|
15.0313
|
15.2571
|
mp-2400
|
0
|
1146385405684394.2
|
1713549711900651.2
|
2040972275076462.0
|
2272819426611541.0
|
data_[Na4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5143]
_cell_length_b [4.5143]
_cell_length_c [10.2841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaS]
_chemical_formula_sum '[Na4 S4]'
_cell_volume [181.5021]
_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
[
Na Na0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.3333 0.6667 0.2500 1
S S2 4 0.3333 0.6667 0.6446 1
]
|
1.23470293695557
|
Ricci_MP
|
NaS
|
15.0593
|
15.2339
|
15.3098
|
15.3566
|
mp-2400
|
1
|
245329797418664.9
|
614999213356653.6
|
1032641846271722.4
|
1636285787774371.2
|
data_[Na4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5143]
_cell_length_b [4.5143]
_cell_length_c [10.2841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaS]
_chemical_formula_sum '[Na4 S4]'
_cell_volume [181.5021]
_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
[
Na Na0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.3333 0.6667 0.2500 1
S S2 4 0.3333 0.6667 0.6446 1
]
|
1.23470293695557
|
Ricci_MP
|
NaS
|
14.3898
|
14.7889
|
15.0139
|
15.2139
|
mp-2404
|
0
|
303548404499164.9
|
464874130487771.4
|
719466674602813.5
|
999248336152468.4
|
data_[Ca8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.0161]
_cell_length_b [8.0161]
_cell_length_c [8.0161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaAl2]
_chemical_formula_sum '[Ca8 Al16]'
_cell_volume [515.1028]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
CaAl2
|
14.4822
|
14.6673
|
14.857
|
14.9997
|
mp-2404
|
1
|
408182170009247.7
|
481758629617642.56
|
745679120462034.2
|
1056876168167321.2
|
data_[Ca8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.0161]
_cell_length_b [8.0161]
_cell_length_c [8.0161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaAl2]
_chemical_formula_sum '[Ca8 Al16]'
_cell_volume [515.1028]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
CaAl2
|
14.6109
|
14.6828
|
14.8726
|
15.024
|
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