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-4307
|
0
|
79734304969837.83
|
33519358093989.98
|
131346411787145.38
|
442233429572201.0
|
data_[Ba12Ir12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8192]
_cell_length_b [10.0216]
_cell_length_c [14.6241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaIrO3]
_chemical_formula_sum '[Ba12 Ir12 O36]'
_cell_volume [852.3760]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0099 0.3333 0.0955 1
Ba Ba1 4 0.0000 0.0039 0.7500 1
Ir Ir2 8 0.0107 0.3352 0.6533 1
Ir Ir3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0513 0.1509 0.5924 1
O O5 8 0.1998 0.0898 0.4068 1
O O6 8 0.2170 0.4036 0.9471 1
O O7 8 0.2214 0.2654 0.7584 1
O O8 4 0.0000 0.4853 0.7500 1
]
|
0.0
|
Ricci_MP
|
BaIrO3
|
13.9016
|
13.5253
|
14.1184
|
14.6457
|
mp-4307
|
1
|
73715460855605.19
|
36669616535551.63
|
140511678644254.4
|
454722112150888.0
|
data_[Ba12Ir12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8192]
_cell_length_b [10.0216]
_cell_length_c [14.6241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaIrO3]
_chemical_formula_sum '[Ba12 Ir12 O36]'
_cell_volume [852.3760]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0099 0.3333 0.0955 1
Ba Ba1 4 0.0000 0.0039 0.7500 1
Ir Ir2 8 0.0107 0.3352 0.6533 1
Ir Ir3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0513 0.1509 0.5924 1
O O5 8 0.1998 0.0898 0.4068 1
O O6 8 0.2170 0.4036 0.9471 1
O O7 8 0.2214 0.2654 0.7584 1
O O8 4 0.0000 0.4853 0.7500 1
]
|
0.0
|
Ricci_MP
|
BaIrO3
|
13.8676
|
13.5643
|
14.1477
|
14.6577
|
mp-4308
|
0
|
190171159199406.0
|
313718711399584.8
|
540971056713547.7
|
1100835941204960.4
|
data_[Pr4Ag4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.4003]
_cell_length_b [4.0796]
_cell_length_c [4.1283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrAgAs2]
_chemical_formula_sum '[Pr4 Ag4 As8]'
_cell_volume [360.4275]
_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 4 0.1160 0.2500 0.7250 1
Ag Ag1 4 0.2499 0.7500 0.7242 1
As As2 4 0.0019 0.2500 0.1998 1
As As3 4 0.1615 0.7500 0.2241 1
]
|
0.0
|
Ricci_MP
|
PrAgAs2
|
14.2791
|
14.4965
|
14.7332
|
15.0417
|
mp-4308
|
1
|
58792797147932.5
|
227587174973758.25
|
491045462538599.6
|
1135634551109356.5
|
data_[Pr4Ag4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.4003]
_cell_length_b [4.0796]
_cell_length_c [4.1283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrAgAs2]
_chemical_formula_sum '[Pr4 Ag4 As8]'
_cell_volume [360.4275]
_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 4 0.1160 0.2500 0.7250 1
Ag Ag1 4 0.2499 0.7500 0.7242 1
As As2 4 0.0019 0.2500 0.1998 1
As As3 4 0.1615 0.7500 0.2241 1
]
|
0.0
|
Ricci_MP
|
PrAgAs2
|
13.7693
|
14.3571
|
14.6911
|
15.0552
|
mp-4309
|
0
|
922442599322768.0
|
952323507667914.0
|
910879543709443.0
|
830479269690567.6
|
data_[Ba2Ga8S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [15.0294]
_cell_length_b [6.3347]
_cell_length_c [6.0304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaGa4S7]
_chemical_formula_sum '[Ba2 Ga8 S14]'
_cell_volume [574.1367]
_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
[
Ba Ba0 2 0.0000 0.3495 0.9593 1
Ga Ga1 4 0.1199 0.8295 0.3396 1
Ga Ga2 4 0.2478 0.3149 0.3569 1
S S3 4 0.1137 0.1758 0.4416 1
S S4 4 0.1168 0.8022 0.9601 1
S S5 4 0.2482 0.3288 0.9649 1
S S6 2 0.0000 0.6384 0.4551 1
]
|
2.57980245823116
|
Ricci_MP
|
BaGa4S7
|
14.9649
|
14.9788
|
14.9595
|
14.9193
|
mp-4309
|
1
|
678641664322494.9
|
1634205255894769.2
|
2545066336938909.0
|
3358972332395525.0
|
data_[Ba2Ga8S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [15.0294]
_cell_length_b [6.3347]
_cell_length_c [6.0304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaGa4S7]
_chemical_formula_sum '[Ba2 Ga8 S14]'
_cell_volume [574.1367]
_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
[
Ba Ba0 2 0.0000 0.3495 0.9593 1
Ga Ga1 4 0.1199 0.8295 0.3396 1
Ga Ga2 4 0.2478 0.3149 0.3569 1
S S3 4 0.1137 0.1758 0.4416 1
S S4 4 0.1168 0.8022 0.9601 1
S S5 4 0.2482 0.3288 0.9649 1
S S6 2 0.0000 0.6384 0.4551 1
]
|
2.57980245823116
|
Ricci_MP
|
BaGa4S7
|
14.8316
|
15.2133
|
15.4057
|
15.5262
|
mp-4311
|
0
|
192984001727532.97
|
488432842751668.3
|
747594326436159.8
|
842204950706907.5
|
data_[Ho2Ag2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.7332]
_cell_length_b [4.7332]
_cell_length_c [7.3877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [HoAgSn]
_chemical_formula_sum '[Ho2 Ag2 Sn2]'
_cell_volume [143.3338]
_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
[
Ho Ho0 2 0.0000 0.0000 0.2274 1
Ag Ag1 2 0.3333 0.6667 0.0417 1
Sn Sn2 2 0.3333 0.6667 0.4479 1
]
|
0.0
|
Ricci_MP
|
HoAgSn
|
14.2855
|
14.6888
|
14.8737
|
14.9254
|
mp-4311
|
1
|
181644999227218.62
|
489175693392502.5
|
813331728316400.1
|
1013200668019547.4
|
data_[Ho2Ag2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.7332]
_cell_length_b [4.7332]
_cell_length_c [7.3877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [HoAgSn]
_chemical_formula_sum '[Ho2 Ag2 Sn2]'
_cell_volume [143.3338]
_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
[
Ho Ho0 2 0.0000 0.0000 0.2274 1
Ag Ag1 2 0.3333 0.6667 0.0417 1
Sn Sn2 2 0.3333 0.6667 0.4479 1
]
|
0.0
|
Ricci_MP
|
HoAgSn
|
14.2592
|
14.6895
|
14.9103
|
15.0057
|
mp-4316
|
0
|
62529108470212.44
|
149199952058719.72
|
251336594669259.9
|
445984557760929.75
|
data_[Sr2Ni4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1695]
_cell_length_b [4.1695]
_cell_length_c [10.3631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr(NiAs)2]
_chemical_formula_sum '[Sr2 Ni4 As4]'
_cell_volume [180.1580]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.0000 0.5000 0.2500 1
As As2 4 0.0000 0.0000 0.3610 1
]
|
0.0
|
Ricci_MP
|
Sr(NiAs)2
|
13.7961
|
14.1738
|
14.4003
|
14.6493
|
mp-4316
|
1
|
63159041005350.82
|
152894358309533.78
|
257768952727980.5
|
450755547564254.3
|
data_[Sr2Ni4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1695]
_cell_length_b [4.1695]
_cell_length_c [10.3631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr(NiAs)2]
_chemical_formula_sum '[Sr2 Ni4 As4]'
_cell_volume [180.1580]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.0000 0.5000 0.2500 1
As As2 4 0.0000 0.0000 0.3610 1
]
|
0.0
|
Ricci_MP
|
Sr(NiAs)2
|
13.8004
|
14.1844
|
14.4112
|
14.6539
|
mp-4320
|
0
|
166841522807326.78
|
54193511210881.93
|
104356592667494.2
|
168194644556094.34
|
data_[Cu8Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8829]
_cell_length_b [7.6778]
_cell_length_c [6.0169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuTeO3]
_chemical_formula_sum '[Cu8 Te8 O24]'
_cell_volume [595.1496]
_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
[
Cu Cu0 8 0.0953 0.0446 0.6500 1
Te Te1 4 0.1112 0.2500 0.1792 1
Te Te2 4 0.1560 0.7500 0.0860 1
O O3 8 0.0416 0.0688 0.3460 1
O O4 8 0.1680 0.5470 0.9028 1
O O5 4 0.0101 0.2500 0.9434 1
O O6 4 0.1810 0.2500 0.5758 1
]
|
0.000993215554348
|
Ricci_MP
|
CuTeO3
|
14.2223
|
13.7339
|
14.0185
|
14.2258
|
mp-4320
|
1
|
141332171683541.94
|
115122423632816.88
|
164477473400169.66
|
190220439886801.5
|
data_[Cu8Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8829]
_cell_length_b [7.6778]
_cell_length_c [6.0169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuTeO3]
_chemical_formula_sum '[Cu8 Te8 O24]'
_cell_volume [595.1496]
_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
[
Cu Cu0 8 0.0953 0.0446 0.6500 1
Te Te1 4 0.1112 0.2500 0.1792 1
Te Te2 4 0.1560 0.7500 0.0860 1
O O3 8 0.0416 0.0688 0.3460 1
O O4 8 0.1680 0.5470 0.9028 1
O O5 4 0.0101 0.2500 0.9434 1
O O6 4 0.1810 0.2500 0.5758 1
]
|
0.000993215554348
|
Ricci_MP
|
CuTeO3
|
14.1502
|
14.0612
|
14.2161
|
14.2793
|
mp-4321
|
0
|
1039053501138211.6
|
1300361232314493.8
|
1347220689268465.8
|
1287707370633749.2
|
data_[Mg8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5193]
_cell_length_b [8.9528]
_cell_length_c [5.0600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg8 Si8 O24]'
_cell_volume [420.2223]
_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
[
Mg Mg0 4 0.0000 0.0970 0.2500 1
Mg Mg1 4 0.0000 0.2704 0.7500 1
Si Si2 8 0.2025 0.4098 0.2828 1
O O3 8 0.1207 0.2664 0.1319 1
O O4 8 0.1211 0.0919 0.6417 1
O O5 8 0.1484 0.4433 0.5737 1
]
|
4.529593351643671
|
Ricci_MP
|
MgSiO3
|
15.0166
|
15.1141
|
15.1294
|
15.1098
|
mp-4321
|
1
|
212770139692141.1
|
540093265470832.8
|
932099703572111.6
|
1541107151139324.0
|
data_[Mg8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5193]
_cell_length_b [8.9528]
_cell_length_c [5.0600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg8 Si8 O24]'
_cell_volume [420.2223]
_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
[
Mg Mg0 4 0.0000 0.0970 0.2500 1
Mg Mg1 4 0.0000 0.2704 0.7500 1
Si Si2 8 0.2025 0.4098 0.2828 1
O O3 8 0.1207 0.2664 0.1319 1
O O4 8 0.1211 0.0919 0.6417 1
O O5 8 0.1484 0.4433 0.5737 1
]
|
4.529593351643671
|
Ricci_MP
|
MgSiO3
|
14.3279
|
14.7325
|
14.9695
|
15.1878
|
mp-4324
|
0
|
1410458871243803.0
|
2158339596791728.8
|
2623072644371682.0
|
2912910936303945.0
|
data_[Tm16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1857]
_cell_length_b [11.1857]
_cell_length_c [11.1857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tm2CdS4]
_chemical_formula_sum '[Tm16 Cd8 S32]'
_cell_volume [1399.5542]
_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
[
Tm Tm0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1167 0.1167 0.3833 1
]
|
1.17679711210149
|
Ricci_MP
|
Tm2CdS4
|
15.1494
|
15.3341
|
15.4188
|
15.4643
|
mp-4324
|
1
|
126599982931619.5
|
326006476235344.75
|
603495388157342.2
|
1098112970793143.4
|
data_[Tm16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1857]
_cell_length_b [11.1857]
_cell_length_c [11.1857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tm2CdS4]
_chemical_formula_sum '[Tm16 Cd8 S32]'
_cell_volume [1399.5542]
_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
[
Tm Tm0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1167 0.1167 0.3833 1
]
|
1.17679711210149
|
Ricci_MP
|
Tm2CdS4
|
14.1024
|
14.5132
|
14.7807
|
15.0406
|
mp-4325
|
0
|
397932977484891.75
|
352092319808622.3
|
311101343025968.5
|
268594783197636.0
|
data_[Zr4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7444]
_cell_length_b [5.5478]
_cell_length_c [11.1645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr(SO4)2]
_chemical_formula_sum '[Zr4 S8 O32]'
_cell_volume [541.6172]
_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
[
Zr Zr0 4 0.2444 0.7500 0.6003 1
S S1 4 0.0040 0.2500 0.6536 1
S S2 4 0.1458 0.7500 0.9061 1
O O3 8 0.1078 0.0352 0.6589 1
O O4 8 0.1674 0.5312 0.9800 1
O O5 4 0.0140 0.2500 0.1412 1
O O6 4 0.0688 0.7500 0.4669 1
O O7 4 0.1020 0.7500 0.2486 1
O O8 4 0.2438 0.2500 0.3058 1
]
|
3.5636028303056
|
Ricci_MP
|
Zr(SO4)2
|
14.5998
|
14.5467
|
14.4929
|
14.4291
|
mp-4325
|
1
|
1135208884176444.5
|
1321370485518858.0
|
1315679015459753.8
|
1199589092269647.0
|
data_[Zr4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7444]
_cell_length_b [5.5478]
_cell_length_c [11.1645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr(SO4)2]
_chemical_formula_sum '[Zr4 S8 O32]'
_cell_volume [541.6172]
_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
[
Zr Zr0 4 0.2444 0.7500 0.6003 1
S S1 4 0.0040 0.2500 0.6536 1
S S2 4 0.1458 0.7500 0.9061 1
O O3 8 0.1078 0.0352 0.6589 1
O O4 8 0.1674 0.5312 0.9800 1
O O5 4 0.0140 0.2500 0.1412 1
O O6 4 0.0688 0.7500 0.4669 1
O O7 4 0.1020 0.7500 0.2486 1
O O8 4 0.2438 0.2500 0.3058 1
]
|
3.5636028303056
|
Ricci_MP
|
Zr(SO4)2
|
15.0551
|
15.121
|
15.1191
|
15.079
|
mp-4326
|
0
|
1049607202725870.0
|
1641572318769834.8
|
2066263805338921.5
|
2486947344905494.0
|
data_[K3Er3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0183]
_cell_length_b [4.0183]
_cell_length_c [22.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KErS2]
_chemical_formula_sum '[K3 Er3 S6]'
_cell_volume [308.7847]
_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
[
K K0 3 -0.0000 -0.0000 0.5000 1
Er Er1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2667 1
]
|
2.3849961611774204
|
Ricci_MP
|
KErS2
|
15.021
|
15.2153
|
15.3152
|
15.3957
|
mp-4326
|
1
|
1370415093561235.0
|
2374111837967892.0
|
3208518791009864.5
|
4202732733621309.5
|
data_[K3Er3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0183]
_cell_length_b [4.0183]
_cell_length_c [22.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KErS2]
_chemical_formula_sum '[K3 Er3 S6]'
_cell_volume [308.7847]
_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
[
K K0 3 -0.0000 -0.0000 0.5000 1
Er Er1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2667 1
]
|
2.3849961611774204
|
Ricci_MP
|
KErS2
|
15.1369
|
15.3755
|
15.5063
|
15.6235
|
mp-4336
|
0
|
8752542670294.917
|
44954496129604.695
|
240141048047624.84
|
832051344337520.1
|
data_[La2P2Pd2]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2965]
_cell_length_b [4.2965]
_cell_length_c [7.9753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LaPPd]
_chemical_formula_sum '[La2 P2 Pd2]'
_cell_volume [127.5011]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1
P P1 2 0.3333 0.6667 0.2500 1
Pd Pd2 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
LaPPd
|
12.9421
|
13.6528
|
14.3805
|
14.9202
|
mp-4336
|
1
|
15266870723246.443
|
86349559194298.69
|
358953286219495.6
|
1027725490749976.6
|
data_[La2P2Pd2]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2965]
_cell_length_b [4.2965]
_cell_length_c [7.9753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LaPPd]
_chemical_formula_sum '[La2 P2 Pd2]'
_cell_volume [127.5011]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1
P P1 2 0.3333 0.6667 0.2500 1
Pd Pd2 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
LaPPd
|
13.1838
|
13.9363
|
14.555
|
15.0119
|
mp-4338
|
0
|
1093205914992338.8
|
1204797423772954.0
|
1192647790347136.2
|
607305572662370.6
|
data_[Cr16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3253]
_cell_length_b [10.3253]
_cell_length_c [10.3253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cr2CdS4]
_chemical_formula_sum '[Cr16 Cd8 S32]'
_cell_volume [1100.8016]
_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
[
Cr Cr0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1088 0.1088 0.3912 1
]
|
0.41799406747346
|
Ricci_MP
|
Cr2CdS4
|
15.0387
|
15.0809
|
15.0765
|
14.7834
|
mp-4338
|
1
|
79640638181877.44
|
336229240209680.56
|
766355477168143.9
|
1481997072890805.0
|
data_[Cr16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3253]
_cell_length_b [10.3253]
_cell_length_c [10.3253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cr2CdS4]
_chemical_formula_sum '[Cr16 Cd8 S32]'
_cell_volume [1100.8016]
_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
[
Cr Cr0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1088 0.1088 0.3912 1
]
|
0.41799406747346
|
Ricci_MP
|
Cr2CdS4
|
13.9011
|
14.5266
|
14.8844
|
15.1708
|
mp-4340
|
0
|
741390040746596.8
|
1243029164668728.5
|
1564663533118294.8
|
1753021957241108.0
|
data_[Tb4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.9943]
_cell_length_b [6.9943]
_cell_length_c [6.0834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TbPO4]
_chemical_formula_sum '[Tb4 P4 O16]'
_cell_volume [297.6001]
_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 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1738 0.3406 1
]
|
5.881604564419701
|
Ricci_MP
|
TbPO4
|
14.87
|
15.0945
|
15.1944
|
15.2438
|
mp-4340
|
1
|
846828052590490.0
|
1667324054196040.8
|
2186171875613676.8
|
2495160039316696.0
|
data_[Tb4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.9943]
_cell_length_b [6.9943]
_cell_length_c [6.0834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TbPO4]
_chemical_formula_sum '[Tb4 P4 O16]'
_cell_volume [297.6001]
_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 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1738 0.3406 1
]
|
5.881604564419701
|
Ricci_MP
|
TbPO4
|
14.9278
|
15.222
|
15.3397
|
15.3971
|
mp-4342
|
0
|
1092897707860714.0
|
1487373282612249.2
|
1797499424576872.2
|
2204743124275581.5
|
data_[K1Nb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0287]
_cell_length_b [4.0287]
_cell_length_c [4.2187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [KNbO3]
_chemical_formula_sum '[K1 Nb1 O3]'
_cell_volume [68.4707]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5052 1
Nb Nb1 1 0.0000 0.0000 0.0217 1
O O2 2 0.0000 0.5000 0.9726 1
O O3 1 0.0000 0.0000 0.4627 1
]
|
1.4762992085565805
|
Ricci_MP
|
KNbO3
|
15.0386
|
15.1724
|
15.2547
|
15.3434
|
mp-4342
|
1
|
1135444973128854.8
|
2024007586286451.2
|
2722659727513933.0
|
3500019962663292.0
|
data_[K1Nb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0287]
_cell_length_b [4.0287]
_cell_length_c [4.2187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [KNbO3]
_chemical_formula_sum '[K1 Nb1 O3]'
_cell_volume [68.4707]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5052 1
Nb Nb1 1 0.0000 0.0000 0.0217 1
O O2 2 0.0000 0.5000 0.9726 1
O O3 1 0.0000 0.0000 0.4627 1
]
|
1.4762992085565805
|
Ricci_MP
|
KNbO3
|
15.0552
|
15.3062
|
15.435
|
15.5441
|
mp-4343
|
0
|
54401336529642.43
|
176063691769124.75
|
489260832812433.0
|
1294714781186889.2
|
data_[Sr1Mn2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0763]
_cell_length_b [4.0763]
_cell_length_c [7.3515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr(MnAs)2]
_chemical_formula_sum '[Sr1 Mn2 As2]'
_cell_volume [105.7886]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.3333 0.6667 0.6123 1
As As2 2 0.3333 0.6667 0.2820 1
]
|
0.0
|
Ricci_MP
|
Sr(MnAs)2
|
13.7356
|
14.2457
|
14.6895
|
15.1122
|
mp-4343
|
1
|
49607367192080.28
|
173682709191906.9
|
496340685885075.5
|
1316490623052670.5
|
data_[Sr1Mn2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0763]
_cell_length_b [4.0763]
_cell_length_c [7.3515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr(MnAs)2]
_chemical_formula_sum '[Sr1 Mn2 As2]'
_cell_volume [105.7886]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.3333 0.6667 0.6123 1
As As2 2 0.3333 0.6667 0.2820 1
]
|
0.0
|
Ricci_MP
|
Sr(MnAs)2
|
13.6955
|
14.2398
|
14.6958
|
15.1194
|
mp-4344
|
0
|
721950014511298.9
|
1088869483831230.6
|
1242543117962815.0
|
1273979268418761.2
|
data_[Ho4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0206]
_cell_length_b [11.0343]
_cell_length_c [5.0910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HoTaO4]
_chemical_formula_sum '[Ho4 Ta4 O16]'
_cell_volume [298.7820]
_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
[
Ho Ho0 4 0.0000 0.3685 0.7500 1
Ta Ta1 4 0.0000 0.1018 0.2500 1
O O2 8 0.1580 0.2097 0.1591 1
O O3 8 0.2450 0.9684 0.2140 1
]
|
4.055802341565281
|
Ricci_MP
|
HoTaO4
|
14.8585
|
15.037
|
15.0943
|
15.1052
|
mp-4344
|
1
|
1181573835331090.0
|
1636810916050165.8
|
1769483997929459.0
|
1683505234597489.0
|
data_[Ho4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0206]
_cell_length_b [11.0343]
_cell_length_c [5.0910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HoTaO4]
_chemical_formula_sum '[Ho4 Ta4 O16]'
_cell_volume [298.7820]
_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
[
Ho Ho0 4 0.0000 0.3685 0.7500 1
Ta Ta1 4 0.0000 0.1018 0.2500 1
O O2 8 0.1580 0.2097 0.1591 1
O O3 8 0.2450 0.9684 0.2140 1
]
|
4.055802341565281
|
Ricci_MP
|
HoTaO4
|
15.0725
|
15.214
|
15.2478
|
15.2262
|
mp-4346
|
0
|
1800417781514.7285
|
70941814907.60677
|
481538796511.1724
|
310587519816.7244
|
data_[Sr1Ru1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9873]
_cell_length_b [3.9873]
_cell_length_c [3.9873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrRuO3]
_chemical_formula_sum '[Sr1 Ru1 O3]'
_cell_volume [63.3911]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Ru Ru1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
SrRuO3
|
12.2554
|
10.8509
|
11.6826
|
11.4922
|
mp-4346
|
1
|
1297690303317.6755
|
60075817311.34284
|
392615661329.3856
|
252895440092.6088
|
data_[Sr1Ru1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9873]
_cell_length_b [3.9873]
_cell_length_c [3.9873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrRuO3]
_chemical_formula_sum '[Sr1 Ru1 O3]'
_cell_volume [63.3911]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Ru Ru1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
SrRuO3
|
12.1132
|
10.7787
|
11.594
|
11.4029
|
mp-4350
|
0
|
684890641042423.5
|
713419587015246.0
|
634476488267283.2
|
515479023334152.56
|
data_[La8Se12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5732]
_cell_length_b [14.4565]
_cell_length_c [7.1671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2(SeO3)3]
_chemical_formula_sum '[La8 Se12 O36]'
_cell_volume [888.2763]
_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 8 0.1997 0.5639 0.6791 1
Se Se1 8 0.0478 0.6246 0.1794 1
Se Se2 4 0.0438 0.2500 0.4063 1
O O3 8 0.0571 0.1544 0.2606 1
O O4 8 0.0746 0.5392 0.3501 1
O O5 8 0.1197 0.0773 0.9090 1
O O6 8 0.1985 0.5961 0.0294 1
O O7 4 0.1558 0.7500 0.5676 1
]
|
3.5147992133526897
|
Ricci_MP
|
La2(SeO3)3
|
14.8356
|
14.8533
|
14.8024
|
14.7122
|
mp-4350
|
1
|
786040422444897.6
|
791406508231042.0
|
742582767529225.4
|
638729224315356.4
|
data_[La8Se12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5732]
_cell_length_b [14.4565]
_cell_length_c [7.1671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2(SeO3)3]
_chemical_formula_sum '[La8 Se12 O36]'
_cell_volume [888.2763]
_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 8 0.1997 0.5639 0.6791 1
Se Se1 8 0.0478 0.6246 0.1794 1
Se Se2 4 0.0438 0.2500 0.4063 1
O O3 8 0.0571 0.1544 0.2606 1
O O4 8 0.0746 0.5392 0.3501 1
O O5 8 0.1197 0.0773 0.9090 1
O O6 8 0.1985 0.5961 0.0294 1
O O7 4 0.1558 0.7500 0.5676 1
]
|
3.5147992133526897
|
Ricci_MP
|
La2(SeO3)3
|
14.8954
|
14.8984
|
14.8707
|
14.8053
|
mp-4351
|
0
|
431715671776536.5
|
490183947171305.7
|
467712419196878.06
|
411527297532924.0
|
data_[K8B8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1391]
_cell_length_b [6.9826]
_cell_length_c [12.0783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2B2S7]
_chemical_formula_sum '[K8 B8 S28]'
_cell_volume [1060.4840]
_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
[
K K0 8 0.1032 0.2305 0.5252 1
B B1 8 0.1162 0.2741 0.8515 1
S S2 8 0.0774 0.0229 0.7726 1
S S3 8 0.1368 0.2962 0.0223 1
S S4 8 0.2301 0.6284 0.3425 1
S S5 4 0.0000 0.4503 0.7500 1
]
|
2.49709345698869
|
Ricci_MP
|
K2B2S7
|
14.6352
|
14.6904
|
14.67
|
14.6144
|
mp-4351
|
1
|
1432023054414678.2
|
1933013622486576.8
|
2245248249385604.8
|
2456787815600872.5
|
data_[K8B8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1391]
_cell_length_b [6.9826]
_cell_length_c [12.0783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2B2S7]
_chemical_formula_sum '[K8 B8 S28]'
_cell_volume [1060.4840]
_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
[
K K0 8 0.1032 0.2305 0.5252 1
B B1 8 0.1162 0.2741 0.8515 1
S S2 8 0.0774 0.0229 0.7726 1
S S3 8 0.1368 0.2962 0.0223 1
S S4 8 0.2301 0.6284 0.3425 1
S S5 4 0.0000 0.4503 0.7500 1
]
|
2.49709345698869
|
Ricci_MP
|
K2B2S7
|
15.156
|
15.2862
|
15.3513
|
15.3904
|
mp-4353
|
0
|
314240116540755.44
|
681308086153610.5
|
1025509871209360.6
|
1355198011536989.2
|
data_[Tb4Al16Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0675]
_cell_length_b [15.4757]
_cell_length_c [6.6116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbAl4Ni]
_chemical_formula_sum '[Tb4 Al16 Ni4]'
_cell_volume [416.1828]
_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 0.1167 0.2500 1
Al Al1 8 0.0000 0.3110 0.0528 1
Al Al2 4 0.0000 0.0768 0.7500 1
Al Al3 4 0.0000 0.5000 0.0000 1
Ni Ni4 4 0.0000 0.2263 0.7500 1
]
|
0.0
|
Ricci_MP
|
TbAl4Ni
|
14.4973
|
14.8333
|
15.0109
|
15.132
|
mp-4353
|
1
|
346116238003805.3
|
740862449842114.8
|
1086801764870640.4
|
1387803863121668.0
|
data_[Tb4Al16Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0675]
_cell_length_b [15.4757]
_cell_length_c [6.6116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbAl4Ni]
_chemical_formula_sum '[Tb4 Al16 Ni4]'
_cell_volume [416.1828]
_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 0.1167 0.2500 1
Al Al1 8 0.0000 0.3110 0.0528 1
Al Al2 4 0.0000 0.0768 0.7500 1
Al Al3 4 0.0000 0.5000 0.0000 1
Ni Ni4 4 0.0000 0.2263 0.7500 1
]
|
0.0
|
Ricci_MP
|
TbAl4Ni
|
14.5392
|
14.8697
|
15.0362
|
15.1423
|
mp-4355
|
0
|
236589602976947.1
|
357252593294979.6
|
339306762173902.8
|
246060564097950.62
|
data_[Y4Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7176]
_cell_length_b [7.7020]
_cell_length_c [5.3477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YTiO3]
_chemical_formula_sum '[Y4 Ti4 O12]'
_cell_volume [235.4979]
_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 0.0715 0.2500 0.9778 1
Ti Ti1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1981 0.5578 0.1905 1
O O3 4 0.0453 0.7500 0.6205 1
]
|
0.0
|
Ricci_MP
|
YTiO3
|
14.374
|
14.553
|
14.5306
|
14.391
|
mp-4355
|
1
|
200745033799570.16
|
324387084937023.6
|
318696543598909.06
|
241271021065899.72
|
data_[Y4Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7176]
_cell_length_b [7.7020]
_cell_length_c [5.3477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YTiO3]
_chemical_formula_sum '[Y4 Ti4 O12]'
_cell_volume [235.4979]
_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 0.0715 0.2500 0.9778 1
Ti Ti1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1981 0.5578 0.1905 1
O O3 4 0.0453 0.7500 0.6205 1
]
|
0.0
|
Ricci_MP
|
YTiO3
|
14.3026
|
14.5111
|
14.5034
|
14.3825
|
mp-4356
|
0
|
1298956337436568.2
|
1985594592003876.0
|
2451520205561430.5
|
2894385519162977.0
|
data_[Ca8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.2175]
_cell_length_b [7.2175]
_cell_length_c [7.2175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [CaSiO3]
_chemical_formula_sum '[Ca8 Si8 O24]'
_cell_volume [375.9787]
_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 6 0.0000 0.0000 0.5000 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Si Si2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.2406 0.2591 1
]
|
3.5314933973508005
|
Ricci_MP
|
CaSiO3
|
15.1136
|
15.2979
|
15.3894
|
15.4616
|
mp-4356
|
1
|
206384247821949.1
|
518888023823181.25
|
902318524146735.6
|
1515960501529032.2
|
data_[Ca8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.2175]
_cell_length_b [7.2175]
_cell_length_c [7.2175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [CaSiO3]
_chemical_formula_sum '[Ca8 Si8 O24]'
_cell_volume [375.9787]
_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 6 0.0000 0.0000 0.5000 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Si Si2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.2406 0.2591 1
]
|
3.5314933973508005
|
Ricci_MP
|
CaSiO3
|
14.3147
|
14.7151
|
14.9554
|
15.1807
|
mp-4359
|
0
|
1376919818869929.2
|
922325944259818.0
|
39886098752276.21
|
871384897930086.5
|
data_[Sr4Pd2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5809]
_cell_length_b [4.0493]
_cell_length_c [12.9094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2PdO3]
_chemical_formula_sum '[Sr4 Pd2 O6]'
_cell_volume [187.1898]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3530 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1608 1
O O3 2 0.0000 0.5000 0.0000 1
]
|
0.23920166982133
|
Ricci_MP
|
Sr2PdO3
|
15.1389
|
14.9649
|
13.6008
|
14.9402
|
mp-4359
|
1
|
2407622203887336.0
|
3205452294479520.5
|
3048939284692244.5
|
2896191327739566.0
|
data_[Sr4Pd2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5809]
_cell_length_b [4.0493]
_cell_length_c [12.9094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2PdO3]
_chemical_formula_sum '[Sr4 Pd2 O6]'
_cell_volume [187.1898]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3530 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1608 1
O O3 2 0.0000 0.5000 0.0000 1
]
|
0.23920166982133
|
Ricci_MP
|
Sr2PdO3
|
15.3816
|
15.5059
|
15.4841
|
15.4618
|
mp-4360
|
0
|
1441094893106657.8
|
1599691702504105.0
|
1604069481779185.8
|
1486056668964058.8
|
data_[Na6Cd6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.8318]
_cell_length_b [5.8318]
_cell_length_c [15.4004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaCdF3]
_chemical_formula_sum '[Na6 Cd6 F18]'
_cell_volume [453.5891]
_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
[
Na Na0 6 0.0000 0.0000 0.2907 1
Cd Cd1 6 0.0000 0.0000 0.0013 1
F F2 18 0.0451 0.3617 0.5680 1
]
|
3.5130032620179303
|
Ricci_MP
|
NaCdF3
|
15.1587
|
15.204
|
15.2052
|
15.172
|
mp-4360
|
1
|
254440966348800.9
|
619845770964992.4
|
1037599374066377.6
|
1661108233649763.0
|
data_[Na6Cd6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.8318]
_cell_length_b [5.8318]
_cell_length_c [15.4004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaCdF3]
_chemical_formula_sum '[Na6 Cd6 F18]'
_cell_volume [453.5891]
_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
[
Na Na0 6 0.0000 0.0000 0.2907 1
Cd Cd1 6 0.0000 0.0000 0.0013 1
F F2 18 0.0451 0.3617 0.5680 1
]
|
3.5130032620179303
|
Ricci_MP
|
NaCdF3
|
14.4056
|
14.7923
|
15.016
|
15.2204
|
mp-4362
|
0
|
415004935485768.0
|
585049737439147.1
|
657550588915673.0
|
646934375517820.1
|
data_[Cu8Ag8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.9944]
_cell_length_b [5.9944]
_cell_length_c [10.7432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cu2Ag2O3]
_chemical_formula_sum '[Cu8 Ag8 O12]'
_cell_volume [386.0322]
_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
[
Cu Cu0 8 0.0000 0.2500 0.6250 1
Ag Ag1 8 0.0000 0.2500 0.1250 1
O O2 8 0.0000 0.0000 0.2634 1
O O3 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Cu2Ag2O3
|
14.6181
|
14.7672
|
14.8179
|
14.8109
|
mp-4362
|
1
|
433626764706209.75
|
614867506867996.6
|
684522966562124.2
|
660542172285270.8
|
data_[Cu8Ag8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.9944]
_cell_length_b [5.9944]
_cell_length_c [10.7432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cu2Ag2O3]
_chemical_formula_sum '[Cu8 Ag8 O12]'
_cell_volume [386.0322]
_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
[
Cu Cu0 8 0.0000 0.2500 0.6250 1
Ag Ag1 8 0.0000 0.2500 0.1250 1
O O2 8 0.0000 0.0000 0.2634 1
O O3 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Cu2Ag2O3
|
14.6371
|
14.7888
|
14.8354
|
14.8199
|
mp-4363
|
0
|
11440515068666.322
|
5722976326567.997
|
43216555937204.12
|
75360694658226.69
|
data_[Ca6Sn26Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [9.8431]
_cell_length_b [9.8431]
_cell_length_c [9.8431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ca3Sn13Rh4]
_chemical_formula_sum '[Ca6 Sn26 Rh8]'
_cell_volume [953.6734]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.2500 0.5000 1
Sn Sn1 24 0.0000 0.3039 0.1534 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
Rh Rh3 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ca3Sn13Rh4
|
13.0584
|
12.7576
|
13.6357
|
13.8771
|
mp-4363
|
1
|
11869671712985.148
|
2553704746781.1167
|
36145872463378.41
|
73009618663787.88
|
data_[Ca6Sn26Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [9.8431]
_cell_length_b [9.8431]
_cell_length_c [9.8431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ca3Sn13Rh4]
_chemical_formula_sum '[Ca6 Sn26 Rh8]'
_cell_volume [953.6734]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.2500 0.5000 1
Sn Sn1 24 0.0000 0.3039 0.1534 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
Rh Rh3 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ca3Sn13Rh4
|
13.0744
|
12.4072
|
13.5581
|
13.8634
|
mp-4364
|
0
|
15937643564886.947
|
188095406836774.9
|
671302087314992.4
|
1945103251274556.8
|
data_[Nb4Ga4Co8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9729]
_cell_length_b [5.9729]
_cell_length_c [5.9729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbGaCo2]
_chemical_formula_sum '[Nb4 Ga4 Co8]'
_cell_volume [213.0905]
_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
[
Nb Nb0 4 0.0000 0.0000 0.5000 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Co Co2 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
NbGaCo2
|
13.2024
|
14.2744
|
14.8269
|
15.2889
|
mp-4364
|
1
|
16452233858302.64
|
192545728459964.6
|
679189097516511.9
|
1950444235195994.5
|
data_[Nb4Ga4Co8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9729]
_cell_length_b [5.9729]
_cell_length_c [5.9729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbGaCo2]
_chemical_formula_sum '[Nb4 Ga4 Co8]'
_cell_volume [213.0905]
_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
[
Nb Nb0 4 0.0000 0.0000 0.5000 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Co Co2 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
NbGaCo2
|
13.2162
|
14.2845
|
14.832
|
15.2901
|
mp-4366
|
0
|
4365728855354160.0
|
6020399278180240.0
|
6756318381379809.0
|
5694272813199049.0
|
data_[Na2Pt1C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5570]
_cell_length_b [4.5570]
_cell_length_c [5.2259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na2PtC2]
_chemical_formula_sum '[Na2 Pt1 C2]'
_cell_volume [93.9851]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.2702 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0000 0.0000 0.3782 1
]
|
0.50590044303319
|
Ricci_MP
|
Na2PtC2
|
15.6401
|
15.7796
|
15.8297
|
15.7554
|
mp-4366
|
1
|
762323799086614.5
|
1714101171305809.0
|
2737707042215066.5
|
3549255133310582.5
|
data_[Na2Pt1C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5570]
_cell_length_b [4.5570]
_cell_length_c [5.2259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na2PtC2]
_chemical_formula_sum '[Na2 Pt1 C2]'
_cell_volume [93.9851]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.2702 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0000 0.0000 0.3782 1
]
|
0.50590044303319
|
Ricci_MP
|
Na2PtC2
|
14.8821
|
15.234
|
15.4374
|
15.5501
|
mp-4367
|
0
|
87369630588759.7
|
226367032962949.12
|
438016292813834.5
|
902102966916403.4
|
data_[Cu8Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0505]
_cell_length_b [6.0505]
_cell_length_c [6.0505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cu2NiSn]
_chemical_formula_sum '[Cu8 Ni4 Sn4]'
_cell_volume [221.5009]
_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
[
Cu Cu0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.5000 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cu2NiSn
|
13.9414
|
14.3548
|
14.6415
|
14.9553
|
mp-4367
|
1
|
98481245632746.14
|
221475767420341.4
|
425496969451848.5
|
875448015287680.0
|
data_[Cu8Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0505]
_cell_length_b [6.0505]
_cell_length_c [6.0505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cu2NiSn]
_chemical_formula_sum '[Cu8 Ni4 Sn4]'
_cell_volume [221.5009]
_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
[
Cu Cu0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.5000 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cu2NiSn
|
13.9934
|
14.3453
|
14.6289
|
14.9422
|
mp-4368
|
0
|
517259807886479.7
|
664554067013339.5
|
578809333665633.6
|
384665116276847.1
|
data_[Sb4Pd4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.4252]
_cell_length_b [6.4252]
_cell_length_c [6.4252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SbPdSe]
_chemical_formula_sum '[Sb4 Pd4 Se4]'
_cell_volume [265.2545]
_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
[
Sb Sb0 4 0.1264 0.1264 0.1264 1
Pd Pd1 4 0.2467 0.2533 0.7467 1
Se Se2 4 0.1323 0.6323 0.8677 1
]
|
0.0
|
Ricci_MP
|
SbPdSe
|
14.7137
|
14.8225
|
14.7625
|
14.5851
|
mp-4368
|
1
|
590794486681790.6
|
705910769456427.4
|
581977023254636.8
|
381183199130867.3
|
data_[Sb4Pd4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.4252]
_cell_length_b [6.4252]
_cell_length_c [6.4252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SbPdSe]
_chemical_formula_sum '[Sb4 Pd4 Se4]'
_cell_volume [265.2545]
_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
[
Sb Sb0 4 0.1264 0.1264 0.1264 1
Pd Pd1 4 0.2467 0.2533 0.7467 1
Se Se2 4 0.1323 0.6323 0.8677 1
]
|
0.0
|
Ricci_MP
|
SbPdSe
|
14.7714
|
14.8487
|
14.7649
|
14.5811
|
mp-4371
|
0
|
76972655107367.67
|
179572909253772.88
|
344310890692148.7
|
613927499536620.2
|
data_[Nd4Cu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.8456]
_cell_length_b [5.8456]
_cell_length_c [9.7541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Nd(CuO2)2]
_chemical_formula_sum '[Nd4 Cu8 O16]'
_cell_volume [333.3091]
_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
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
Cu Cu1 8 0.0000 0.2500 0.6250 1
O O2 16 0.1452 0.2178 0.8007 1
]
|
0.0
|
Ricci_MP
|
Nd(CuO2)2
|
13.8863
|
14.2542
|
14.537
|
14.7881
|
mp-4371
|
1
|
81218793306321.92
|
178038818577500.0
|
336262455016673.6
|
601369204982465.8
|
data_[Nd4Cu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.8456]
_cell_length_b [5.8456]
_cell_length_c [9.7541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Nd(CuO2)2]
_chemical_formula_sum '[Nd4 Cu8 O16]'
_cell_volume [333.3091]
_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
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
Cu Cu1 8 0.0000 0.2500 0.6250 1
O O2 16 0.1452 0.2178 0.8007 1
]
|
0.0
|
Ricci_MP
|
Nd(CuO2)2
|
13.9097
|
14.2505
|
14.5267
|
14.7791
|
mp-4374
|
0
|
212565023780242.5
|
1112048739171802.4
|
2733830044468004.0
|
5788403748700467.0
|
data_[U2As2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8572]
_cell_length_b [3.8572]
_cell_length_c [8.1239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [UAsS]
_chemical_formula_sum '[U2 As2 S2]'
_cell_volume [120.8691]
_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
[
U U0 2 0.0000 0.5000 0.7080 1
As As1 2 0.0000 0.0000 0.0000 1
S S2 2 0.0000 0.5000 0.3638 1
]
|
0.0
|
Ricci_MP
|
UAsS
|
14.3275
|
15.0461
|
15.4368
|
15.7626
|
mp-4374
|
1
|
221716617433606.16
|
1106570693536532.0
|
2705909360598972.5
|
5742908138494790.0
|
data_[U2As2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8572]
_cell_length_b [3.8572]
_cell_length_c [8.1239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [UAsS]
_chemical_formula_sum '[U2 As2 S2]'
_cell_volume [120.8691]
_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
[
U U0 2 0.0000 0.5000 0.7080 1
As As1 2 0.0000 0.0000 0.0000 1
S S2 2 0.0000 0.5000 0.3638 1
]
|
0.0
|
Ricci_MP
|
UAsS
|
14.3458
|
15.044
|
15.4323
|
15.7591
|
mp-4376
|
0
|
359594701348440.75
|
331240768733094.7
|
288164612901854.2
|
238553131021929.03
|
data_[Ba4Al4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0906]
_cell_length_b [5.6827]
_cell_length_c [13.9406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaAlF5]
_chemical_formula_sum '[Ba4 Al4 F20]'
_cell_volume [403.2803]
_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
[
Ba Ba0 4 0.2348 0.8393 0.1544 1
Al Al1 4 0.1922 0.8436 0.4136 1
F F2 4 0.0350 0.1679 0.0044 1
F F3 4 0.0740 0.3530 0.1745 1
F F4 4 0.0777 0.1058 0.4719 1
F F5 4 0.1119 0.9829 0.8311 1
F F6 4 0.2030 0.4272 0.8592 1
]
|
7.28319491858865
|
Ricci_MP
|
BaAlF5
|
14.5558
|
14.5201
|
14.4596
|
14.3776
|
mp-4376
|
1
|
227669863646157.03
|
534138156990427.1
|
867821399105147.6
|
1362772573753851.2
|
data_[Ba4Al4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0906]
_cell_length_b [5.6827]
_cell_length_c [13.9406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaAlF5]
_chemical_formula_sum '[Ba4 Al4 F20]'
_cell_volume [403.2803]
_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
[
Ba Ba0 4 0.2348 0.8393 0.1544 1
Al Al1 4 0.1922 0.8436 0.4136 1
F F2 4 0.0350 0.1679 0.0044 1
F F3 4 0.0740 0.3530 0.1745 1
F F4 4 0.0777 0.1058 0.4719 1
F F5 4 0.1119 0.9829 0.8311 1
F F6 4 0.2030 0.4272 0.8592 1
]
|
7.28319491858865
|
Ricci_MP
|
BaAlF5
|
14.3573
|
14.7277
|
14.9384
|
15.1344
|
mp-4377
|
0
|
6387114747513.524
|
68093578379072.0
|
213974615489978.28
|
470050281157068.7
|
data_[K8Tb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.9969]
_cell_length_b [11.4977]
_cell_length_c [7.4243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2TbF6]
_chemical_formula_sum '[K8 Tb4 F24]'
_cell_volume [597.2302]
_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
[
K K0 8 0.0248 0.3386 0.5015 1
Tb Tb1 4 0.0000 0.0384 0.7500 1
F F2 8 0.0446 0.1060 0.4564 1
F F3 8 0.1920 0.4849 0.7906 1
F F4 8 0.2047 0.1935 0.7758 1
]
|
0.0
|
Ricci_MP
|
K2TbF6
|
12.8053
|
13.8331
|
14.3304
|
14.6721
|
mp-4377
|
1
|
2388273276725.423
|
64317530648621.15
|
211802099898246.75
|
471199049384919.7
|
data_[K8Tb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.9969]
_cell_length_b [11.4977]
_cell_length_c [7.4243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2TbF6]
_chemical_formula_sum '[K8 Tb4 F24]'
_cell_volume [597.2302]
_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
[
K K0 8 0.0248 0.3386 0.5015 1
Tb Tb1 4 0.0000 0.0384 0.7500 1
F F2 8 0.0446 0.1060 0.4564 1
F F3 8 0.1920 0.4849 0.7906 1
F F4 8 0.2047 0.1935 0.7758 1
]
|
0.0
|
Ricci_MP
|
K2TbF6
|
12.3781
|
13.8083
|
14.3259
|
14.6732
|
mp-4384
|
0
|
372208161001211.8
|
1015449996100339.6
|
1787473228725584.8
|
2541098448783585.0
|
data_[Nb6C3S6]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2831]
_cell_length_b [3.2831]
_cell_length_c [28.5906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nb2CS2]
_chemical_formula_sum '[Nb6 C3 S6]'
_cell_volume [266.8805]
_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
[
Nb Nb0 6 0.0000 0.0000 0.3752 1
C C1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2334 1
]
|
0.0
|
Ricci_MP
|
Nb2CS2
|
14.5708
|
15.0067
|
15.2522
|
15.405
|
mp-4384
|
1
|
355892095030526.25
|
984571591690744.0
|
1737887800984655.2
|
2502042263688336.5
|
data_[Nb6C3S6]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2831]
_cell_length_b [3.2831]
_cell_length_c [28.5906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nb2CS2]
_chemical_formula_sum '[Nb6 C3 S6]'
_cell_volume [266.8805]
_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
[
Nb Nb0 6 0.0000 0.0000 0.3752 1
C C1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2334 1
]
|
0.0
|
Ricci_MP
|
Nb2CS2
|
14.5513
|
14.9932
|
15.24
|
15.3983
|
mp-4385
|
0
|
1555575909654427.2
|
1982449194082844.0
|
2177560940759908.8
|
2311236907616183.5
|
data_[Cd6C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0167]
_cell_length_b [5.0167]
_cell_length_c [16.6117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CdCO3]
_chemical_formula_sum '[Cd6 C6 O18]'
_cell_volume [362.0659]
_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
[
Cd Cd0 6 0.0000 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2590 0.2500 1
]
|
2.6292047256289903
|
Ricci_MP
|
CdCO3
|
15.1919
|
15.2972
|
15.338
|
15.3638
|
mp-4385
|
1
|
368130110791601.3
|
829892114823375.1
|
1307218385890092.2
|
1969353283722092.8
|
data_[Cd6C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0167]
_cell_length_b [5.0167]
_cell_length_c [16.6117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CdCO3]
_chemical_formula_sum '[Cd6 C6 O18]'
_cell_volume [362.0659]
_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
[
Cd Cd0 6 0.0000 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2590 0.2500 1
]
|
2.6292047256289903
|
Ricci_MP
|
CdCO3
|
14.566
|
14.919
|
15.1163
|
15.2943
|
mp-4387
|
0
|
1077011379737548.0
|
1176453432992704.8
|
1213491947267607.0
|
1226175338799190.2
|
data_[Sr4Zr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9123]
_cell_length_b [8.2983]
_cell_length_c [5.8471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrZrO3]
_chemical_formula_sum '[Sr4 Zr4 O12]'
_cell_volume [286.8714]
_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
[
Sr Sr0 4 0.0330 0.2500 0.4927 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2131 0.5409 0.7127 1
O O3 4 0.0211 0.7500 0.0774 1
]
|
3.62409373662638
|
Ricci_MP
|
SrZrO3
|
15.0322
|
15.0706
|
15.084
|
15.0886
|
mp-4387
|
1
|
1057505164141188.0
|
2126989920829291.2
|
3007423446112118.5
|
3921140824437410.5
|
data_[Sr4Zr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9123]
_cell_length_b [8.2983]
_cell_length_c [5.8471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrZrO3]
_chemical_formula_sum '[Sr4 Zr4 O12]'
_cell_volume [286.8714]
_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
[
Sr Sr0 4 0.0330 0.2500 0.4927 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2131 0.5409 0.7127 1
O O3 4 0.0211 0.7500 0.0774 1
]
|
3.62409373662638
|
Ricci_MP
|
SrZrO3
|
15.0243
|
15.3278
|
15.4782
|
15.5934
|
mp-4391
|
0
|
1513693231884834.2
|
2066003669693602.0
|
2326288622976169.0
|
2456046794075396.5
|
data_[Mg4Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.7164]
_cell_length_b [9.2121]
_cell_length_c [6.7295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg4 Si4 O12]'
_cell_volume [168.3960]
_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 4 0.0000 0.2607 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.3739 0.5553 1
O O3 4 0.0000 0.0728 0.7500 1
]
|
4.64249338327881
|
Ricci_MP
|
MgSiO3
|
15.18
|
15.3151
|
15.3667
|
15.3902
|
mp-4391
|
1
|
196369405444160.62
|
501881730591799.2
|
880299228471323.5
|
1488460729011585.2
|
data_[Mg4Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.7164]
_cell_length_b [9.2121]
_cell_length_c [6.7295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg4 Si4 O12]'
_cell_volume [168.3960]
_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 4 0.0000 0.2607 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.3739 0.5553 1
O O3 4 0.0000 0.0728 0.7500 1
]
|
4.64249338327881
|
Ricci_MP
|
MgSiO3
|
14.2931
|
14.7006
|
14.9446
|
15.1727
|
mp-4393
|
0
|
324164167725572.06
|
343023803101990.06
|
325767471177375.25
|
299620429755196.8
|
data_[Cs16U20O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [19.0386]
_cell_length_b [7.1195]
_cell_length_c [15.3981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Cs4U5O17]
_chemical_formula_sum '[Cs16 U20 O68]'
_cell_volume [2087.1412]
_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
[
Cs Cs0 8 0.0570 0.2702 0.4754 1
Cs Cs1 8 0.1915 0.2005 0.9503 1
U U2 8 0.1028 0.0754 0.2124 1
U U3 8 0.1885 0.4743 0.6937 1
U U4 4 0.0000 0.3736 0.7500 1
O O5 8 0.0293 0.3724 0.8646 1
O O6 8 0.0803 0.0728 0.0936 1
O O7 8 0.0808 0.3905 0.2161 1
O O8 8 0.1157 0.2386 0.7101 1
O O9 8 0.1271 0.0806 0.3295 1
O O10 8 0.1789 0.4595 0.5727 1
O O11 8 0.2070 0.4928 0.8116 1
O O12 8 0.2100 0.2037 0.1800 1
O O13 4 0.0000 0.0395 0.7500 1
]
|
1.53430027325417
|
Ricci_MP
|
Cs4U5O17
|
14.5108
|
14.5353
|
14.5129
|
14.4766
|
mp-4393
|
1
|
305634805874558.5
|
275969432120824.62
|
227395275352928.0
|
170601729809664.75
|
data_[Cs16U20O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [19.0386]
_cell_length_b [7.1195]
_cell_length_c [15.3981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Cs4U5O17]
_chemical_formula_sum '[Cs16 U20 O68]'
_cell_volume [2087.1412]
_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
[
Cs Cs0 8 0.0570 0.2702 0.4754 1
Cs Cs1 8 0.1915 0.2005 0.9503 1
U U2 8 0.1028 0.0754 0.2124 1
U U3 8 0.1885 0.4743 0.6937 1
U U4 4 0.0000 0.3736 0.7500 1
O O5 8 0.0293 0.3724 0.8646 1
O O6 8 0.0803 0.0728 0.0936 1
O O7 8 0.0808 0.3905 0.2161 1
O O8 8 0.1157 0.2386 0.7101 1
O O9 8 0.1271 0.0806 0.3295 1
O O10 8 0.1789 0.4595 0.5727 1
O O11 8 0.2070 0.4928 0.8116 1
O O12 8 0.2100 0.2037 0.1800 1
O O13 4 0.0000 0.0395 0.7500 1
]
|
1.53430027325417
|
Ricci_MP
|
Cs4U5O17
|
14.4852
|
14.4409
|
14.3568
|
14.232
|
mp-4394
|
0
|
1388340851342870.0
|
1526391934101593.2
|
1446961805222155.5
|
1307863382803583.0
|
data_[Pr16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7631]
_cell_length_b [10.7631]
_cell_length_c [10.7631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Pr2Sn2O7]
_chemical_formula_sum '[Pr16 Sn16 O56]'
_cell_volume [1246.8600]
_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 16 0.1250 0.1250 0.6250 1
Sn Sn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2081 1
O O3 8 0.0000 0.0000 0.5000 1
]
|
2.64150427113371
|
Ricci_MP
|
Pr2Sn2O7
|
15.1425
|
15.1837
|
15.1605
|
15.1166
|
mp-4394
|
1
|
166142759394421.9
|
430823272668463.1
|
771976390457932.1
|
1332606715575875.5
|
data_[Pr16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7631]
_cell_length_b [10.7631]
_cell_length_c [10.7631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Pr2Sn2O7]
_chemical_formula_sum '[Pr16 Sn16 O56]'
_cell_volume [1246.8600]
_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 16 0.1250 0.1250 0.6250 1
Sn Sn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2081 1
O O3 8 0.0000 0.0000 0.5000 1
]
|
2.64150427113371
|
Ricci_MP
|
Pr2Sn2O7
|
14.2205
|
14.6343
|
14.8876
|
15.1247
|
mp-4395
|
0
|
289033060954911.4
|
532037247070142.8
|
808846693736976.4
|
1301510180647304.5
|
data_[Tb4Sc4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2524]
_cell_length_b [4.2524]
_cell_length_c [15.6100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [TbScGe]
_chemical_formula_sum '[Tb4 Sc4 Ge4]'
_cell_volume [282.2759]
_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 0.0000 0.3233 1
Sc Sc1 4 0.0000 0.5000 0.0000 1
Ge Ge2 4 0.0000 0.0000 0.1283 1
]
|
0.0
|
Ricci_MP
|
TbScGe
|
14.4609
|
14.7259
|
14.9079
|
15.1144
|
mp-4395
|
1
|
275956085147021.7
|
504331515296717.94
|
770955048088073.9
|
1259183227841648.0
|
data_[Tb4Sc4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2524]
_cell_length_b [4.2524]
_cell_length_c [15.6100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [TbScGe]
_chemical_formula_sum '[Tb4 Sc4 Ge4]'
_cell_volume [282.2759]
_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 0.0000 0.3233 1
Sc Sc1 4 0.0000 0.5000 0.0000 1
Ge Ge2 4 0.0000 0.0000 0.1283 1
]
|
0.0
|
Ricci_MP
|
TbScGe
|
14.4408
|
14.7027
|
14.887
|
15.1001
|
mp-4396
|
0
|
288460541749925.44
|
241762811861682.47
|
230228405135046.1
|
217972614433596.16
|
data_[Ba4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.2953]
_cell_length_b [8.2953]
_cell_length_c [8.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ba(NO3)2]
_chemical_formula_sum '[Ba4 N8 O24]'
_cell_volume [570.8098]
_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
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
N N1 8 0.1555 0.6555 0.8445 1
O O2 24 0.0307 0.7209 0.7851 1
]
|
3.61539969948311
|
Ricci_MP
|
Ba(NO3)2
|
14.4601
|
14.3834
|
14.3622
|
14.3384
|
mp-4396
|
1
|
472046807511848.7
|
452988969164321.7
|
418998250107950.7
|
369085448768610.56
|
data_[Ba4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.2953]
_cell_length_b [8.2953]
_cell_length_c [8.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ba(NO3)2]
_chemical_formula_sum '[Ba4 N8 O24]'
_cell_volume [570.8098]
_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
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
N N1 8 0.1555 0.6555 0.8445 1
O O2 24 0.0307 0.7209 0.7851 1
]
|
3.61539969948311
|
Ricci_MP
|
Ba(NO3)2
|
14.674
|
14.6561
|
14.6222
|
14.5671
|
mp-4400
|
0
|
1059937940538030.4
|
1410910105861377.8
|
1579523291914963.2
|
1646878733915766.2
|
data_[Si24N24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1726]
_cell_length_b [4.6756]
_cell_length_c [12.7963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Si2N2O]
_chemical_formula_sum '[Si24 N24 O12]'
_cell_volume [488.9686]
_cell_formula_units_Z [12]
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
[
Si Si0 8 0.0012 0.0025 0.1471 1
Si Si1 8 0.1776 0.4908 0.8136 1
Si Si2 8 0.1784 0.4934 0.5199 1
N N3 8 0.1487 0.1425 0.7522 1
N N4 8 0.1622 0.2093 0.4148 1
N N5 8 0.1801 0.1605 0.0830 1
O O6 8 0.0060 0.3389 0.9182 1
O O7 4 0.0000 0.3322 0.2500 1
]
|
5.16579550629047
|
Ricci_MP
|
Si2N2O
|
15.0253
|
15.1495
|
15.1985
|
15.2167
|
mp-4400
|
1
|
1443876575032336.2
|
2529114262641725.0
|
3187977022289744.0
|
3594819981671248.0
|
data_[Si24N24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1726]
_cell_length_b [4.6756]
_cell_length_c [12.7963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Si2N2O]
_chemical_formula_sum '[Si24 N24 O12]'
_cell_volume [488.9686]
_cell_formula_units_Z [12]
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
[
Si Si0 8 0.0012 0.0025 0.1471 1
Si Si1 8 0.1776 0.4908 0.8136 1
Si Si2 8 0.1784 0.4934 0.5199 1
N N3 8 0.1487 0.1425 0.7522 1
N N4 8 0.1622 0.2093 0.4148 1
N N5 8 0.1801 0.1605 0.0830 1
O O6 8 0.0060 0.3389 0.9182 1
O O7 4 0.0000 0.3322 0.2500 1
]
|
5.16579550629047
|
Ricci_MP
|
Si2N2O
|
15.1595
|
15.403
|
15.5035
|
15.5557
|
mp-4404
|
0
|
12975158184328.86
|
33266684335050.137
|
54361610469407.125
|
73110806695726.95
|
data_[Sr2As4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2169]
_cell_length_b [4.2169]
_cell_length_c [11.3344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr(AsRu)2]
_chemical_formula_sum '[Sr2 As4 Ru4]'
_cell_volume [201.5546]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.3586 1
Ru Ru2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sr(AsRu)2
|
13.1131
|
13.522
|
13.7353
|
13.864
|
mp-4404
|
1
|
12845424969718.21
|
33587254385384.55
|
55494886430163.87
|
75539281052667.25
|
data_[Sr2As4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2169]
_cell_length_b [4.2169]
_cell_length_c [11.3344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr(AsRu)2]
_chemical_formula_sum '[Sr2 As4 Ru4]'
_cell_volume [201.5546]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.3586 1
Ru Ru2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sr(AsRu)2
|
13.1087
|
13.5262
|
13.7443
|
13.8782
|
mp-4405
|
0
|
2183122200013606.8
|
1923271709242955.2
|
296889816220258.56
|
88300714488633.73
|
data_[Rb3Au1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6175]
_cell_length_b [5.6175]
_cell_length_c [5.6175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Rb3AuO]
_chemical_formula_sum '[Rb3 Au1 O1]'
_cell_volume [177.2691]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.5000 0.5000 1
Au Au1 1 0.0000 0.0000 0.0000 1
O O2 1 0.5000 0.5000 0.5000 1
]
|
0.24290241802629
|
Ricci_MP
|
Rb3AuO
|
15.3391
|
15.284
|
14.4726
|
13.946
|
mp-4405
|
1
|
729256385126694.9
|
1529129230213127.2
|
1855700911953554.5
|
1786671758484436.8
|
data_[Rb3Au1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6175]
_cell_length_b [5.6175]
_cell_length_c [5.6175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Rb3AuO]
_chemical_formula_sum '[Rb3 Au1 O1]'
_cell_volume [177.2691]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.5000 0.5000 1
Au Au1 1 0.0000 0.0000 0.0000 1
O O2 1 0.5000 0.5000 0.5000 1
]
|
0.24290241802629
|
Ricci_MP
|
Rb3AuO
|
14.8629
|
15.1844
|
15.2685
|
15.252
|
mp-4406
|
0
|
733576978110640.4
|
945908069724850.4
|
1003759360232139.0
|
993261031181462.0
|
data_[Ca4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.1031]
_cell_length_b [6.2919]
_cell_length_c [7.0941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaSO4]
_chemical_formula_sum '[Ca4 S4 O16]'
_cell_volume [317.0453]
_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 0.3485 0.7500 1
S S1 4 0.0000 0.1562 0.2500 1
O O2 8 0.0000 0.2990 0.0823 1
O O3 8 0.1689 0.0160 0.2500 1
]
|
5.94179614551802
|
Ricci_MP
|
CaSO4
|
14.8654
|
14.9758
|
15.0016
|
14.9971
|
mp-4406
|
1
|
256282475886469.2
|
611836263048588.2
|
1014622882664249.4
|
1612186170780924.2
|
data_[Ca4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.1031]
_cell_length_b [6.2919]
_cell_length_c [7.0941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaSO4]
_chemical_formula_sum '[Ca4 S4 O16]'
_cell_volume [317.0453]
_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 0.3485 0.7500 1
S S1 4 0.0000 0.1562 0.2500 1
O O2 8 0.0000 0.2990 0.0823 1
O O3 8 0.1689 0.0160 0.2500 1
]
|
5.94179614551802
|
Ricci_MP
|
CaSO4
|
14.4087
|
14.7866
|
15.0063
|
15.2074
|
mp-4408
|
0
|
2183741741579710.0
|
2362044225630260.0
|
2202205613639998.8
|
1893299380173722.8
|
data_[Sm16Zr16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7190]
_cell_length_b [10.7190]
_cell_length_c [10.7190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sm2Zr2O7]
_chemical_formula_sum '[Sm16 Zr16 O56]'
_cell_volume [1231.5874]
_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 16 0.1250 0.1250 0.1250 1
Zr Zr1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2875 1
O O3 8 0.0000 0.0000 0.0000 1
]
|
3.06970260755467
|
Ricci_MP
|
Sm2Zr2O7
|
15.3392
|
15.3733
|
15.3429
|
15.2772
|
mp-4408
|
1
|
326267366691492.75
|
683429287714375.8
|
1000560772439852.6
|
1317871374598464.2
|
data_[Sm16Zr16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7190]
_cell_length_b [10.7190]
_cell_length_c [10.7190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sm2Zr2O7]
_chemical_formula_sum '[Sm16 Zr16 O56]'
_cell_volume [1231.5874]
_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 16 0.1250 0.1250 0.1250 1
Zr Zr1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2875 1
O O3 8 0.0000 0.0000 0.0000 1
]
|
3.06970260755467
|
Ricci_MP
|
Sm2Zr2O7
|
14.5136
|
14.8347
|
15.0002
|
15.1199
|
mp-4409
|
0
|
3702542447193119.0
|
6511621469624723.0
|
8449260499964290.0
|
9662732395083064.0
|
data_[Cu8Rh16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6241]
_cell_length_b [8.6241]
_cell_length_c [8.6241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cu(RhO2)2]
_chemical_formula_sum '[Cu8 Rh16 O32]'
_cell_volume [641.4121]
_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
[
Cu Cu0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1140 0.3860 0.1140 1
]
|
0.0
|
Ricci_MP
|
Cu(RhO2)2
|
15.5685
|
15.8137
|
15.9268
|
15.9851
|
mp-4409
|
1
|
3782876684320247.0
|
6606886833634008.0
|
8543978980579309.0
|
9751239858697520.0
|
data_[Cu8Rh16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6241]
_cell_length_b [8.6241]
_cell_length_c [8.6241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cu(RhO2)2]
_chemical_formula_sum '[Cu8 Rh16 O32]'
_cell_volume [641.4121]
_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
[
Cu Cu0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1140 0.3860 0.1140 1
]
|
0.0
|
Ricci_MP
|
Cu(RhO2)2
|
15.5778
|
15.82
|
15.9317
|
15.9891
|
mp-4410
|
0
|
75031137432293.36
|
101209057330547.42
|
105721292098099.52
|
106299100081428.64
|
data_[Yb2Al8Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.7703]
_cell_length_b [6.7703]
_cell_length_c [5.3413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Yb(Al2Mo)2]
_chemical_formula_sum '[Yb2 Al8 Mo4]'
_cell_volume [244.8333]
_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
[
Yb Yb0 2 0.0000 0.0000 0.0000 1
Al Al1 8 0.1956 0.1956 0.5000 1
Mo Mo2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Yb(Al2Mo)2
|
13.8752
|
14.0052
|
14.0242
|
14.0265
|
mp-4410
|
1
|
84169899279123.47
|
109972189393195.08
|
112891208739953.88
|
109985418261342.8
|
data_[Yb2Al8Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.7703]
_cell_length_b [6.7703]
_cell_length_c [5.3413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Yb(Al2Mo)2]
_chemical_formula_sum '[Yb2 Al8 Mo4]'
_cell_volume [244.8333]
_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
[
Yb Yb0 2 0.0000 0.0000 0.0000 1
Al Al1 8 0.1956 0.1956 0.5000 1
Mo Mo2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Yb(Al2Mo)2
|
13.9252
|
14.0413
|
14.0527
|
14.0413
|
mp-4412
|
0
|
4955411192491157.0
|
5905938923987761.0
|
6287811123447427.0
|
6410015938639511.0
|
data_[La8Se6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.5580]
_cell_length_b [4.1181]
_cell_length_c [13.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [La4Se3O4]
_chemical_formula_sum '[La8 Se6 O8]'
_cell_volume [469.0171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2382 0.0000 0.6849 1
La La1 2 0.0000 0.0000 0.0018 1
La La2 2 0.5000 0.0000 0.0164 1
Se Se3 4 0.3511 0.0000 0.3570 1
Se Se4 2 0.0000 0.0000 0.3142 1
O O5 4 0.2444 0.0000 0.0902 1
O O6 2 0.0000 0.0000 0.5884 1
O O7 2 0.5000 0.0000 0.6138 1
]
|
1.47289778557408
|
Ricci_MP
|
La4Se3O4
|
15.6951
|
15.7713
|
15.7985
|
15.8069
|
mp-4412
|
1
|
1624880524709427.8
|
3690102634128431.0
|
5272892394609371.0
|
6696919150608833.0
|
data_[La8Se6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.5580]
_cell_length_b [4.1181]
_cell_length_c [13.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [La4Se3O4]
_chemical_formula_sum '[La8 Se6 O8]'
_cell_volume [469.0171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2382 0.0000 0.6849 1
La La1 2 0.0000 0.0000 0.0018 1
La La2 2 0.5000 0.0000 0.0164 1
Se Se3 4 0.3511 0.0000 0.3570 1
Se Se4 2 0.0000 0.0000 0.3142 1
O O5 4 0.2444 0.0000 0.0902 1
O O6 2 0.0000 0.0000 0.5884 1
O O7 2 0.5000 0.0000 0.6138 1
]
|
1.47289778557408
|
Ricci_MP
|
La4Se3O4
|
15.2108
|
15.567
|
15.722
|
15.8259
|
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