positions
listlengths 3
180
| cell
listlengths 9
9
| atomic_numbers
listlengths 1
60
| pbc
listlengths 3
3
| material_id
stringlengths 4
18
| reduced_formula
stringlengths 1
18
| space_group
stringclasses 174
values | chemical_system
stringlengths 1
19
| num_sites
int64 1
20
| cif
stringlengths 689
3.84k
| energy_above_hull
float64 0
0.1
| dft_band_gap
float64 0
9.72
⌀ | dft_bulk_modulus
float64 0.54
401
⌀ | dft_mag_density
float64 -0.18
0.23
⌀ | hhi_score
float64 0
9.1k
| ml_bulk_modulus
float64 1.13
399
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
5.079009920816179,
3.5914023567228677,
8.797103234999998,
1.693003306938728,
1.1971341189076217,
2.9323677449999996,
3.386006613877453,
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0,
0,
0,
2.4937680358902807,
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1.132452339953301,
4.319332940453211,
2.4937680358902807,
3.6560841356771885,
4.31933294045321
] |
[
5.079009920816177,
0,
2.932367744999999,
1.6930033069387271,
4.788536475630491,
2.932367744999999,
0,
0,
5.864735489999999
] |
[
38,
38,
67,
44,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002299732>
|
Sr2HoRuO6
|
Fm-3m
|
Ho-O-Ru-Sr
| 10
|
# generated using pymatgen
data_Sr2HoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86473549
_cell_length_b 5.86473549
_cell_length_c 5.86473549
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoRuO6
_chemical_formula_sum 'Sr2 Ho1 Ru1 O6'
_cell_volume 142.63637397
_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.23649237 0.76350763 0.23649237 1
O O5 1 0.23649237 0.23649237 0.76350763 1
O O6 1 0.76350763 0.76350763 0.23649237 1
O O7 1 0.23649237 0.76350763 0.76350763 1
O O8 1 0.76350763 0.23649237 0.76350763 1
O O9 1 0.76350763 0.23649237 0.23649237 1
| 0.041788
| null | null | 0.021033
| 3,524.632851
| 118.433655
|
[
3.7913999741822235e-17,
6.566897385643161e-17,
3.52100538,
1.6598178541835056,
2.8748888541184643,
1.1736684597398157,
3.3196357083670116,
3.3822464452993125e-17,
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0,
0,
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[
6.639271416734023,
0,
-2.3473369210407364,
-3.319635708367012,
5.749777708236929,
-2.3473369194796323,
0,
0,
7.04201076
] |
[
38,
38,
38,
38,
67,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004703210>
|
Sr4Ho(RuO4)3
|
Im-3m
|
Ho-O-Ru-Sr
| 20
|
# generated using pymatgen
data_Sr4Ho(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04201076
_cell_length_b 7.04201076
_cell_length_c 7.04201076
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Ho(RuO4)3
_chemical_formula_sum 'Sr4 Ho1 Ru3 O12'
_cell_volume 268.82407606
_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 0.50000000 0.00000000 0.00000000 1
Sr Sr1 1 1.00000000 0.00000000 0.50000000 1
Sr Sr2 1 0.50000000 0.50000000 0.50000000 1
Sr Sr3 1 1.00000000 0.50000000 1.00000000 1
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 1.00000000 1
Ru Ru6 1 0.50000000 1.00000000 0.50000000 1
Ru Ru7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.25000000 0.75000000 0.50000000 1
O O9 1 0.73743396 0.73743396 1.00000000 1
O O10 1 0.26256604 0.26256604 1.00000000 1
O O11 1 0.75000000 0.25000000 0.50000000 1
O O12 1 0.73743396 0.00000000 0.73743396 1
O O13 1 0.26256604 1.00000000 0.26256604 1
O O14 1 0.75000000 0.50000000 0.25000000 1
O O15 1 0.25000000 0.50000000 0.75000000 1
O O16 1 0.50000000 0.25000000 0.75000000 1
O O17 1 0.00000000 0.26256604 0.26256604 1
O O18 1 0.50000000 0.75000000 0.25000000 1
O O19 1 0.00000000 0.73743396 0.73743396 1
| 0.064301
| null | null | 0.025985
| 4,041.507389
| 146.5504
|
[
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6.55227021062793,
11.471021844247664,
1.009145001971423,
0.527148757086821,
7.612881741954486,
3.6489236724521183,
6.465068122403499,
16.176232698948255,
1.4480603750381544,
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4.514676561687468,
2.7382354294313136,
2.436414178301145,
7.507885869368211
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[
3.408928774142663,
0,
0.3179944903461266,
1.68805527334761,
7.079418967714751,
0.3349044058560229,
0,
0,
18.43100469
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[
41,
41,
41,
41,
27,
27,
46,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-624253
|
Nb4Co2PdSe12
|
C2/m
|
Co-Nb-Pd-Se
| 19
|
# generated using pymatgen
data_Nb4Co2PdSe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42372836
_cell_length_b 7.28559294
_cell_length_c 18.43100469
_cell_angle_alpha 87.36529705
_cell_angle_beta 84.67071032
_cell_angle_gamma 76.41040121
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4Co2PdSe12
_chemical_formula_sum 'Nb4 Co2 Pd1 Se12'
_cell_volume 444.79976823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.74084270 0.92553785 0.59277676 1
Nb Nb1 1 0.25915730 0.07446215 0.40722324 1
Nb Nb2 1 0.61818762 0.91322016 0.85040459 1
Nb Nb3 1 0.38181238 0.08677984 0.14959541 1
Co Co4 1 0.77609304 0.16464102 0.28317291 1
Co Co5 1 0.22390696 0.83535898 0.71682709 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Se Se7 1 0.86691443 0.81377597 0.45239518 1
Se Se8 1 0.03103179 0.82035080 0.11758562 1
Se Se9 1 0.79982161 0.63522493 0.76513184 1
Se Se10 1 0.39751196 0.92392942 0.28104667 1
Se Se11 1 0.18196441 0.70912683 0.92694435 1
Se Se12 1 0.60248804 0.07607058 0.71895333 1
Se Se13 1 0.13308557 0.18622403 0.54760482 1
Se Se14 1 0.81803559 0.29087317 0.07305565 1
Se Se15 1 0.36716673 0.65584546 0.60982108 1
Se Se16 1 0.96896821 0.17964920 0.88241438 1
Se Se17 1 0.20017839 0.36477507 0.23486816 1
Se Se18 1 0.63283327 0.34415454 0.39017892 1
| 0
| 0
| null | null | 4,043.062599
| 22.922108
|
[
2.9918922280353475,
3.1849231276120005,
6.20164555604645,
5.8128319317836485,
0.22127762761199998,
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0.05698417476234819,
5.706013372388,
2.0676840246718102,
2.87792387851065,
2.7423678723880003,
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2.9636455,
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1.763653582468,
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4.536246715483705,
4.727299082468001,
4.450268228664849,
1.6013386622107069,
4.163637417532,
0.31630669729020855,
1.3335693910622917,
1.199991917532,
3.817654834084432
] |
[
5.869816106545997,
0,
-0.053068997250720056,
-3.6294189753824574e-16,
5.927291,
3.6294189753824574e-16,
0,
0,
8.32099206
] |
[
38,
38,
38,
38,
58,
58,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6603
|
Sr2CeIrO6
|
P2_1/c
|
Ce-Ir-O-Sr
| 20
|
# generated using pymatgen
data_Sr2CeIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87005600
_cell_length_b 5.92729100
_cell_length_c 8.32099206
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.51799693
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CeIrO6
_chemical_formula_sum 'Sr4 Ce2 Ir2 O12'
_cell_volume 289.50485580
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50970800 0.53733200 0.74855200 1
Sr Sr1 1 0.99029200 0.03733200 0.75144800 1
Sr Sr2 1 0.00970800 0.96266800 0.24855200 1
Sr Sr3 1 0.49029200 0.46266800 0.25144800 1
Ce Ce4 1 0.00000000 0.50000000 0.50000000 1
Ce Ce5 1 0.50000000 0.00000000 0.00000000 1
Ir Ir6 1 0.50000000 0.00000000 0.50000000 1
Ir Ir7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.92517900 0.51824900 0.23637900 1
O O9 1 0.57482100 0.01824900 0.26362100 1
O O10 1 0.07482100 0.48175100 0.76362100 1
O O11 1 0.42517900 0.98175100 0.73637900 1
O O12 1 0.30096800 0.72612300 0.46002100 1
O O13 1 0.19903200 0.22612300 0.03997900 1
O O14 1 0.69903200 0.27387700 0.53997900 1
O O15 1 0.80096800 0.77387700 0.96002100 1
O O16 1 0.72719100 0.29754800 0.96024700 1
O O17 1 0.77280900 0.79754800 0.53975300 1
O O18 1 0.27280900 0.70245200 0.03975300 1
O O19 1 0.22719100 0.20245200 0.46024700 1
| 0
| 0
| null | 0.006911
| 4,568.244348
| 126.759315
|
[
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4.820710110559535,
3.72404066118162,
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5.07970873296674,
2.6973453950000006,
4.058717498935356,
7.18543368203326,
8.092036185000001
] |
[
7.31564222,
0,
4.479538914215119e-16,
-5.006822466538729e-16,
8.17676161,
5.006822466538729e-16,
0,
0,
10.78938158
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
29,
29,
29,
29
] |
[
1,
1,
1
] |
alex<agm003218277>
|
Sr3Cu
|
Pnma
|
Cu-Sr
| 16
|
# generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31564222
_cell_length_b 8.17676161
_cell_length_c 10.78938158
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Cu
_chemical_formula_sum 'Sr12 Cu4'
_cell_volume 645.40205921
_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 1 0.84104075 0.95544200 0.25000000 1
Sr Sr1 1 0.34104075 0.54455800 0.75000000 1
Sr Sr2 1 0.65895925 0.45544200 0.25000000 1
Sr Sr3 1 0.15895925 0.04455800 0.75000000 1
Sr Sr4 1 0.33073686 0.82554511 0.07026400 1
Sr Sr5 1 0.83073686 0.67445489 0.92973600 1
Sr Sr6 1 0.16926314 0.32554511 0.42973600 1
Sr Sr7 1 0.66926314 0.17445489 0.57026400 1
Sr Sr8 1 0.66926314 0.17445489 0.92973600 1
Sr Sr9 1 0.16926314 0.32554511 0.07026400 1
Sr Sr10 1 0.83073686 0.67445489 0.57026400 1
Sr Sr11 1 0.33073686 0.82554511 0.42973600 1
Cu Cu12 1 0.44520011 0.12123723 0.25000000 1
Cu Cu13 1 0.94520011 0.37876277 0.75000000 1
Cu Cu14 1 0.05479989 0.62123723 0.25000000 1
Cu Cu15 1 0.55479989 0.87876277 0.75000000 1
| 0.036269
| null | null | -0.000002
| 2,707.974118
| 16.405453
|
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8.9080041,
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2.424451630180055,
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0,
0,
2.5286442043931827,
3.697311962271201,
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5.9386694
] |
[
5.1430385650772905,
0,
2.9693346999999997,
1.7143461883590956,
4.84890326036011,
2.969334699999999,
0,
0,
5.938669399999999
] |
[
38,
38,
58,
77,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002230333>
|
Sr2CeIrO6
|
Fm-3m
|
Ce-Ir-O-Sr
| 10
|
# generated using pymatgen
data_Sr2CeIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93866940
_cell_length_b 5.93866940
_cell_length_c 5.93866940
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CeIrO6
_chemical_formula_sum 'Sr2 Ce1 Ir1 O6'
_cell_volume 148.09911036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.23749521 0.76250479 0.23749521 1
O O5 1 0.76250479 0.23749521 0.23749521 1
O O6 1 0.23749521 0.76250479 0.76250479 1
O O7 1 0.23749521 0.23749521 0.76250479 1
O O8 1 0.76250479 0.23749521 0.76250479 1
O O9 1 0.76250479 0.76250479 0.23749521 1
| 0.039479
| null | null | 0.00623
| 4,568.244348
| 119.404282
|
[
0,
0,
0,
1.5152600715786826,
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1.071450671429143,
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2.847537722666426e-17,
4.932080011033862e-17,
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[
6.061040286314731,
0,
-2.1429013442834295,
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5.249014860145841,
-2.1429013428582855,
0,
0,
6.4287040300000005
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[
67,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-641065
|
HoMn4(CuO4)3
|
Im-3
|
Cu-Ho-Mn-O
| 20
|
# generated using pymatgen
data_HoMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42870403
_cell_length_b 6.42870403
_cell_length_c 6.42870403
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMn4(CuO4)3
_chemical_formula_sum 'Ho1 Mn4 Cu3 O12'
_cell_volume 204.52594308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1
Mn Mn4 1 1.00000000 0.50000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.16914400 0.86781300 0.69866900 1
O O9 1 0.16914400 0.47047500 0.30133100 1
O O10 1 0.30133100 0.83085600 0.13218700 1
O O11 1 0.83085600 0.13218700 0.30133100 1
O O12 1 0.69866900 0.16914400 0.86781300 1
O O13 1 0.86781300 0.69866900 0.16914400 1
O O14 1 0.83085600 0.52952500 0.69866900 1
O O15 1 0.47047500 0.30133100 0.16914400 1
O O16 1 0.52952500 0.69866900 0.83085600 1
O O17 1 0.13218700 0.30133100 0.83085600 1
O O18 1 0.30133100 0.16914400 0.47047500 1
O O19 1 0.69866900 0.83085600 0.52952500 1
| 0.04255
| 0
| null | 0.070988
| 1,679.615505
| 153.381134
|
[
2.573397094674319,
1.784589266604678,
12.004048588673243,
6.396669305997578,
5.425833233613818,
3.0340324431166033,
6.3612876171190855,
1.82304284187683,
9.451987657329138,
2.6118295988840847,
5.395992741986596,
5.661419846313476,
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5.3817836682170626,
11.492864679511566,
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3.1954496753300647,
3.9304108302643597,
8.928095047289275,
2.4672101951348395,
0.3300412968996339,
5.3366335428311835
] |
[
5.976131892758913,
0,
1.4752617331340803,
2.988065946394241,
7.183556000775597,
0.7376308673242846,
0,
0,
12.841975329274279
] |
[
37,
37,
37,
37,
41,
41,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-662241
|
Rb2NbAgSe4
|
Cc
|
Ag-Nb-Rb-Se
| 16
|
# generated using pymatgen
data_Rb2NbAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15553000
_cell_length_b 7.81512087
_cell_length_c 12.84197533
_cell_angle_alpha 84.58407111
_cell_angle_beta 76.13326300
_cell_angle_gamma 66.80748676
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NbAgSe4
_chemical_formula_sum 'Rb4 Nb2 Ag2 Se8'
_cell_volume 551.30443552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.80831800 0.75157300 0.88528300 1
Rb Rb1 1 0.19399000 0.24468700 0.11329700 1
Rb Rb2 1 0.44870000 0.74622000 0.61374100 1
Rb Rb3 1 0.54789000 0.24884100 0.39064600 1
Nb Nb4 1 0.36635000 0.25081900 0.75045300 1
Nb Nb5 1 0.61683600 0.75114600 0.25237800 1
Ag Ag6 1 0.86984000 0.24904300 0.75347400 1
Ag Ag7 1 0.12659800 0.75113800 0.24604400 1
Se Se8 1 0.75306700 0.04824300 0.63931900 1
Se Se9 1 0.56502000 0.54178300 0.13757500 1
Se Se10 1 0.88794900 0.54816400 0.36059400 1
Se Se11 1 0.80218400 0.95802600 0.13456100 1
Se Se12 1 0.42692800 0.45410900 0.86530300 1
Se Se13 1 0.19771300 0.05190700 0.86755400 1
Se Se14 1 0.10506600 0.45286000 0.63380200 1
Se Se15 1 0.24199300 0.95405600 0.36813500 1
| 0.005611
| 1.7691
| null | 0
| 3,773.253647
| 14.055532
|
[
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9.211075653183501,
1.9096550179428247,
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11.52714907424062,
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5.1061614092248595,
4.066476874830872,
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2.790087988924983,
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7.995717856872028,
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6.09648059174611,
6.94461187504743,
5.730336988930695,
3.1844376674803807
] |
[
5.976131892758913,
0,
1.4752617331340803,
2.988065946394241,
7.183556000775597,
0.7376308673242846,
0,
0,
12.841975329274279
] |
[
37,
37,
37,
37,
41,
41,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-9764
|
Rb2NbAgSe4
|
Fddd
|
Ag-Nb-Rb-Se
| 16
|
# generated using pymatgen
data_Rb2NbAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15553000
_cell_length_b 7.81512087
_cell_length_c 12.84197533
_cell_angle_alpha 84.58407111
_cell_angle_beta 76.13326300
_cell_angle_gamma 66.80748676
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NbAgSe4
_chemical_formula_sum 'Rb4 Nb2 Ag2 Se8'
_cell_volume 551.30443552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.68045300 0.00000000 0.63909400 1
Rb Rb1 1 0.06954700 0.50000000 0.86090600 1
Rb Rb2 1 0.31954700 0.00000000 0.36090600 1
Rb Rb3 1 0.43045300 0.50000000 0.13909400 1
Nb Nb4 1 0.25000000 0.50000000 0.50000000 1
Nb Nb5 1 0.50000000 1.00000000 0.00000000 1
Ag Ag6 1 0.75000000 0.50000000 0.50000000 1
Ag Ag7 1 0.00000000 0.00000000 0.00000000 1
Se Se8 1 0.62768300 0.29770200 0.38552400 1
Se Se9 1 0.43909100 0.79770200 0.88552400 1
Se Se10 1 0.76320700 0.79770200 0.11447600 1
Se Se11 1 0.67538500 0.20229800 0.88552400 1
Se Se12 1 0.31090900 0.70229800 0.61447600 1
Se Se13 1 0.07461500 0.29770200 0.61447600 1
Se Se14 1 0.98679300 0.70229800 0.38552400 1
Se Se15 1 0.12231700 0.20229800 0.11447600 1
| 0
| 1.7584
| null | -0.000003
| 3,773.253647
| 14.266568
|
[
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3.5821917465305133,
12.320050151292824,
6.980111353087741,
3.5821917465305133,
3.511702947876564,
2.9587208362969606,
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7.201975800156273,
2.9587208372035616,
0,
0.7139007494284209,
5.917441673500521,
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2.1272262505955113,
8.907428907113713,
4.605247916693009,
5.037157242465514,
6.12935598612943
] |
[
5.917441674407123,
0,
1.4278014988568417,
2.9587208353903582,
7.164383493061027,
0.7139007494036229,
0,
0,
12.976150101480501
] |
[
37,
37,
37,
37,
41,
41,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm004761826>
|
Rb2NbAgSe4
|
Fddd
|
Ag-Nb-Rb-Se
| 16
|
# generated using pymatgen
data_Rb2NbAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08725990
_cell_length_b 7.78409109
_cell_length_c 12.97615010
_cell_angle_alpha 84.73784942
_cell_angle_beta 76.43456584
_cell_angle_gamma 66.98286084
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NbAgSe4
_chemical_formula_sum 'Rb4 Nb2 Ag2 Se8'
_cell_volume 550.12156647
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.17958261 0.00000000 0.64083477 1
Rb Rb1 1 0.82041739 0.00000000 0.35916523 1
Rb Rb2 1 0.57041739 0.50000000 0.85916523 1
Rb Rb3 1 0.92958261 0.50000000 0.14083477 1
Nb Nb4 1 0.25000000 0.50000000 0.50000000 1
Nb Nb5 1 0.50000000 0.00000000 0.00000000 1
Ag Ag6 1 0.75000000 0.50000000 0.50000000 1
Ag Ag7 1 0.00000000 0.00000000 0.00000000 1
Se Se8 1 0.32329175 0.79691686 0.11327746 1
Se Se9 1 0.23348607 0.20308314 0.88672254 1
Se Se10 1 0.87979139 0.79691686 0.88672254 1
Se Se11 1 0.56343079 0.20308314 0.11327746 1
Se Se12 1 0.42670825 0.70308314 0.38672254 1
Se Se13 1 0.51651393 0.29691686 0.61327746 1
Se Se14 1 0.87020861 0.70308314 0.61327746 1
Se Se15 1 0.18656921 0.29691686 0.38672254 1
| 0.019446
| null | null | 0
| 3,773.253647
| 13.336554
|
[
0,
0,
0,
4.197092345808219,
3.0552819215859546,
6.133147132485043,
1.8011942301255413,
2.0894920297630266,
3.620875884384888,
6.5929904614908965,
4.021071813408883,
8.645418380585197,
3.05074556246649,
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2.8960442941712006,
8.572777631368625,
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0.9578101676057684,
5.469795931783338,
6.296312828219636,
3.214519549000708,
4.884305353955917
] |
[
5.814058238184675,
0,
3.1189144554553967,
2.5801264534317627,
6.110563843171909,
2.168845899514687,
0,
0,
6.97853391
] |
[
37,
41,
47,
47,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm004774139>
|
RbNb(AgSe2)2
|
I222
|
Ag-Nb-Rb-Se
| 8
|
# generated using pymatgen
data_RbNb(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59779513
_cell_length_b 6.97853391
_cell_length_c 6.97853391
_cell_angle_alpha 71.89326331
_cell_angle_beta 61.78895030
_cell_angle_gamma 61.78895030
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNb(AgSe2)2
_chemical_formula_sum 'Rb1 Nb1 Ag2 Se4'
_cell_volume 247.92758857
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.15805250 0.34194750 0.34194750 1
Ag Ag3 1 0.84194750 0.65805250 0.65805250 1
Se Se4 1 0.15050506 0.84325339 0.47394060 1
Se Se5 1 0.53230095 0.47394060 0.84325339 1
Se Se6 1 0.46769905 0.15674661 0.52605940 1
Se Se7 1 0.84949494 0.52605940 0.15674661 1
| 0.056968
| null | null | 0.000009
| 3,144.599028
| 26.719091
|
[
4.165948971104476,
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4.971652376779483,
0.4332205684549174,
1.4713119925,
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-1.8018375221622395e-16,
2.942623985,
1.8018375221622395e-16,
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1.5100891441619206,
1.4643346487868087,
0.23980825887037951,
6.943701401734707,
1.4643346487868085,
2.7028157261296206,
6.943701401734707,
3.134834890772584,
5.645439711129621,
1.5100891441619209,
1.6253512064332198,
4.4139359774999996,
2.997665297307431,
2.973818333126174,
1.4713119925,
5.4561252485891965,
1.2907052826034142,
4.4139359774999996,
0.5336736993967015,
3.3084642569559786,
1.4713119925,
7.920116846499926
] |
[
4.5991695395593934,
0,
-0.6978266641033722,
-3.603675044324479e-16,
5.88524797,
3.603675044324479e-16,
0,
0,
9.15161721
] |
[
81,
81,
29,
29,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-690725
|
TlCuHSO5
|
P2_1/m
|
Cu-H-O-S-Tl
| 18
|
# generated using pymatgen
data_TlCuHSO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65180852
_cell_length_b 5.88524797
_cell_length_c 9.15161721
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.62761655
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuHSO5
_chemical_formula_sum 'Tl2 Cu2 H2 S2 O10'
_cell_volume 247.70914009
_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
Tl Tl0 1 0.90580461 0.75000000 0.61232314 1
Tl Tl1 1 0.09419539 0.25000000 0.38767686 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.60440498 0.75000000 0.88133549 1
H H5 1 0.39559502 0.25000000 0.11866451 1
S S6 1 0.50837712 0.75000000 0.22530852 1
S S7 1 0.49162288 0.25000000 0.77469148 1
O O8 1 0.81717147 0.75000000 0.88750237 1
O O9 1 0.18282853 0.25000000 0.11249763 1
O O10 1 0.68160890 0.54074735 0.21698176 1
O O11 1 0.31839110 0.04074735 0.78301824 1
O O12 1 0.31839110 0.45925265 0.78301824 1
O O13 1 0.68160890 0.95925265 0.21698176 1
O O14 1 0.35340102 0.75000000 0.35450324 1
O O15 1 0.64659898 0.25000000 0.64549676 1
O O16 1 0.28063877 0.75000000 0.07971388 1
O O17 1 0.71936123 0.25000000 0.92028612 1
| 0.008467
| 0.3457
| null | null | 3,936.600522
| 31.103245
|
[
5.2662675057522845,
2.882278257214711,
5.9441592771414005,
4.4269139925669645,
5.264389003898439,
3.0475470875455497,
2.423141335885427,
0.5001675105309833,
6.949897855217915,
6.019406954713688,
5.075645894502991,
9.008673510477946,
2.9293402347845867,
0.6889106199264311,
2.0664042776276377,
2.6331337532230488,
2.882278257214711,
4.592102088293124,
3.506847029756995,
4.703745530974577,
5.538334559984896,
3.9112384443260133,
1.0608109834548465,
4.7507815677856735,
5.99148257063358,
2.43962372702819,
8.364100850408848,
2.3892344732340782,
3.324932787401232,
2.4193057526896316,
2.6331337525292358,
0,
1.352057188848277
] |
[
5.2662675050584715,
0,
2.7041143776965537,
2.6331337539168618,
5.764556514429422,
1.3520571888781312,
0,
0,
6.480089798859839
] |
[
47,
1,
1,
1,
1,
74,
16,
16,
16,
16,
7
] |
[
1,
1,
1
] |
mp-643431
|
AgH4WS4N
|
I-4
|
Ag-H-N-S-W
| 11
|
# generated using pymatgen
data_AgH4WS4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91995000
_cell_length_b 6.48008980
_cell_length_c 6.48008980
_cell_angle_alpha 77.95687194
_cell_angle_beta 62.82048298
_cell_angle_gamma 62.82048298
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgH4WS4N
_chemical_formula_sum 'Ag1 H4 W1 S4 N1'
_cell_volume 196.72060022
_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
Ag Ag0 1 0.75000000 0.50000000 0.50000000 1
H H1 1 0.49649200 0.08676600 0.11950800 1
H H2 1 0.70276600 0.91323400 0.88049200 1
H H3 1 0.38400000 0.11950800 0.91323400 1
H H4 1 0.41674200 0.88049200 0.08676600 1
W W5 1 0.25000000 0.50000000 0.50000000 1
S S6 1 0.16529200 0.18402300 0.57678900 1
S S7 1 0.92610400 0.81597700 0.42321100 1
S S8 1 0.25791900 0.57678900 0.81597700 1
S S9 1 0.65068500 0.42321100 0.18402300 1
N N10 1 0.50000000 0.00000000 0.00000000 1
| 0.025863
| 1.7101
| null | null | 2,481.228361
| 17.790323
|
[
2.7882416130154946,
2.866779670532101,
4.9094851244567455,
1.9870973477779177,
1.0409146528322684,
1.5126658606945562,
3.839690046694166,
5.578841298971111,
8.96688068281459,
4.7541894511916345,
5.470505694222992,
3.765561448478656,
3.1378868035570506,
0.1852790016901395,
7.2248905184632815,
5.4408010401352875,
2.8996346920891876,
6.263505521157237,
2.0439367870230734,
3.2151739679102302,
2.4842912483462434,
5.710387538818737,
2.6137362543047513,
8.442849557180681,
4.18124908816587,
4.722919291351618,
5.9810970777414365,
4.501812404012479,
1.0409669662431218,
5.450629270168923,
2.2906261127564718,
0.08887245968716112,
1.2133443161223032
] |
[
5.314171819464469,
0,
2.6721890826438637,
2.289596899225456,
5.9447057787978554,
1.6977989976699681,
0,
0,
6.6059263
] |
[
47,
1,
1,
1,
1,
74,
16,
16,
16,
16,
7
] |
[
1,
1,
1
] |
alex<agm002215991>
|
AgH4WS4N
|
P1
|
Ag-H-N-S-W
| 11
|
# generated using pymatgen
data_AgH4WS4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94819440
_cell_length_b 6.59274618
_cell_length_c 6.60592630
_cell_angle_alpha 75.07672674
_cell_angle_beta 63.30482673
_cell_angle_gamma 64.78830277
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgH4WS4N
_chemical_formula_sum 'Ag1 H4 W1 S4 N1'
_cell_volume 208.68905922
_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
Ag Ag0 1 0.31690819 0.48224080 0.49105885 1
H H1 1 0.29848305 0.17509944 0.06324307 1
H H2 1 0.31820677 0.93845541 0.98748655 1
H H3 1 0.49814539 0.92023153 0.13201095 1
H H4 1 0.57704698 0.03116706 0.85226450 1
W W5 1 0.81367522 0.48776757 0.49365979 1
S S6 1 0.15159767 0.54084661 0.17574292 1
S S7 1 0.88512567 0.43967462 0.80702494 1
S S8 1 0.44451365 0.79447486 0.52141271 1
S S9 1 0.77168847 0.17510824 0.46794848 1
N N10 1 0.42459993 0.01494985 0.00807626 1
| 0.019738
| null | null | 0
| 2,481.228361
| 16.929676
|
[
5.009304867825475,
5.2300701658233235,
5.181904562876424,
0.9868727223530052,
0.7423195452864964,
6.04396918162245,
3.5970229994675407,
2.9601306898927584,
9.059126049236607,
2.3991545907109395,
3.0122590212170617,
2.166747695262267,
0,
0,
0,
1.5600344475303811,
4.254430795402829,
4.9446019017433995,
4.436143142648099,
1.7179589157069903,
6.281271842755475,
4.601733693446792,
0.7533986865439878,
3.374250190078169,
1.3944438967316877,
5.218991024565832,
7.851623554420705,
4.080888713090298,
4.55099637613667,
6.677624784903495,
1.9152888770881822,
1.4213933349731502,
4.548248959595379,
2.4725519932501756,
0.23279132836846167,
1.8164765030186978,
3.523625596928305,
5.739598382741358,
9.409397241480177,
4.455176112177143,
3.7526675809676937,
4.125218363770928,
1.5410014780013372,
2.219722130142126,
7.100655380727946
] |
[
4.997169130452234,
0,
0.7484426473201627,
0.9990084597262456,
5.97238971110982,
2.820228017178711,
0,
0,
7.65720308
] |
[
78,
78,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003285635>
|
Pt2F13
|
P-1
|
F-Pt
| 15
|
# generated using pymatgen
data_Pt2F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05290666
_cell_length_b 6.67990590
_cell_length_c 7.65720308
_cell_angle_alpha 65.02670654
_cell_angle_beta 81.48193642
_cell_angle_gamma 77.85181928
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt2F13
_chemical_formula_sum 'Pt2 F13'
_cell_volume 228.52954355
_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
Pt Pt0 1 0.82736144 0.87570812 0.27333419 1
Pt Pt1 1 0.17263856 0.12429188 0.72666581 1
F F2 1 0.62072715 0.49563589 0.93986552 1
F F3 1 0.37927285 0.50436411 0.06013448 1
F F4 1 0.00000000 0.00000000 0.00000000 1
F F5 1 0.16977431 0.71234983 0.36678492 1
F F6 1 0.83022569 0.28765017 0.63321508 1
F F7 1 0.89564946 0.12614694 0.30665829 1
F F8 1 0.10435054 0.87385306 0.69334171 1
F F9 1 0.66430378 0.76200593 0.52648480 1
F F10 1 0.33569622 0.23799407 0.47351520 1
F F11 1 0.48699827 0.03897792 0.17526760 1
F F12 1 0.51300173 0.96102208 0.82473240 1
F F13 1 0.76592627 0.62833602 0.23244984 1
F F14 1 0.23407373 0.37166398 0.76755016 1
| 0.035997
| null | null | 0.013126
| 6,153.989857
| 6.945177
|
[
2.147843853507463,
5.885499193413667,
8.0482702125,
0.0025820319764106683,
1.2332041622165137,
2.6827567375,
2.1340102023244945,
2.0368844861441278,
9.975967534366825,
0.016415683159379125,
5.081818869486053,
0.755059415633177,
0.016415683159379125,
5.081818869486053,
4.610454059366824,
2.1340102023244945,
2.0368844861441278,
6.120572890633176,
0.016541896340901335,
3.532036928291403,
8.0482702125,
2.1338839891429724,
3.586666427338777,
2.6827567375000005
] |
[
4.25183408,
0,
2.6034974982888155e-16,
-2.1014081945161265,
7.11870335563018,
4.544902275618008e-16,
0,
0,
10.73102695
] |
[
38,
38,
38,
38,
38,
38,
29,
29
] |
[
1,
1,
1
] |
alex<agm002335547>
|
Sr3Cu
|
Cmcm
|
Cu-Sr
| 8
|
# generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25183408
_cell_length_b 7.42238869
_cell_length_c 10.73102695
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.44635583
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Cu
_chemical_formula_sum 'Sr6 Cu2'
_cell_volume 324.80184709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.91377411 0.82676562 0.75000000 1
Sr Sr1 1 0.08622589 0.17323438 0.25000000 1
Sr Sr2 1 0.64331980 0.28613139 0.92963773 1
Sr Sr3 1 0.35668020 0.71386861 0.07036227 1
Sr Sr4 1 0.35668020 0.71386861 0.42963773 1
Sr Sr5 1 0.64331980 0.28613139 0.57036227 1
Cu Cu6 1 0.24911198 0.49616296 0.75000000 1
Cu Cu7 1 0.75088802 0.50383704 0.25000000 1
| 0.044001
| null | null | -0.000001
| 2,707.974118
| 17.469231
|
[
4.3528625,
2.0507693330600003,
3.7919143330600003,
4.91381066694,
0.30962433306000003,
6.0940075,
3.7919143330599994,
4.3528625,
2.0507693330600008,
6.65495566694,
2.6117175,
5.53305933306,
2.05076933306,
3.79191433306,
4.3528625000000005,
3.1726656669399995,
0.8705725,
1.4315206669400002,
0.30962433305999965,
6.0940075,
4.913810666940001,
5.53305933306,
6.65495566694,
2.6117175000000006,
0.8705724999999999,
1.43152066694,
3.17266566694,
2.6117174999999997,
5.53305933306,
6.65495566694,
6.0940075,
4.91381066694,
0.3096243330600007,
1.4315206669399998,
3.1726656669399995,
0.8705725000000003,
4.7060711747,
4.7060711747,
4.7060711747,
6.447216174699999,
3.9996538253000002,
2.9649261747000004,
3.9996538253000002,
2.9649261747,
6.4472161747,
2.9649261746999995,
6.447216174699999,
3.9996538253000007,
1.2237811746999996,
5.7407988253,
2.2585088253000003,
5.7407988253,
2.2585088253,
1.2237811747000005,
2.2585088253,
1.2237811747,
5.740798825300001,
0.5173638253,
0.5173638253,
0.5173638253
] |
[
6.96458,
0,
4.264575302202836e-16,
-4.264575302202836e-16,
6.96458,
4.264575302202836e-16,
0,
0,
6.96458
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
44,
44,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] |
mp-625
|
Mg3Ru2
|
P4_132
|
Mg-Ru
| 20
|
# generated using pymatgen
data_Mg3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96458000
_cell_length_b 6.96458000
_cell_length_c 6.96458000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Ru2
_chemical_formula_sum 'Mg12 Ru8'
_cell_volume 337.81956167
_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 1 0.62500000 0.29445700 0.54445700 1
Mg Mg1 1 0.70554300 0.04445700 0.87500000 1
Mg Mg2 1 0.54445700 0.62500000 0.29445700 1
Mg Mg3 1 0.95554300 0.37500000 0.79445700 1
Mg Mg4 1 0.29445700 0.54445700 0.62500000 1
Mg Mg5 1 0.45554300 0.12500000 0.20554300 1
Mg Mg6 1 0.04445700 0.87500000 0.70554300 1
Mg Mg7 1 0.79445700 0.95554300 0.37500000 1
Mg Mg8 1 0.12500000 0.20554300 0.45554300 1
Mg Mg9 1 0.37500000 0.79445700 0.95554300 1
Mg Mg10 1 0.87500000 0.70554300 0.04445700 1
Mg Mg11 1 0.20554300 0.45554300 0.12500000 1
Ru Ru12 1 0.67571500 0.67571500 0.67571500 1
Ru Ru13 1 0.92571500 0.57428500 0.42571500 1
Ru Ru14 1 0.57428500 0.42571500 0.92571500 1
Ru Ru15 1 0.42571500 0.92571500 0.57428500 1
Ru Ru16 1 0.17571500 0.82428500 0.32428500 1
Ru Ru17 1 0.82428500 0.32428500 0.17571500 1
Ru Ru18 1 0.32428500 0.17571500 0.82428500 1
Ru Ru19 1 0.07428500 0.07428500 0.07428500 1
| 0
| 0
| 107.49318
| 0.000131
| 6,011.80673
| 107.071304
|
[
1.2995532218530992,
2.316405448250506,
-1.5024371873955127,
3.3640066472516197,
1.1582027241252528,
1.5964911288182402,
3.9917408714056957,
0.8060303382059356,
-1.5024371873955125,
-2.2016194047898625,
4.280638510581695,
1.5964911288182402,
-1.3926344276994966,
3.8267805582950762,
-1.5024371873955125,
0.6718189976990219,
2.6685778341698247,
1.5964911288182402,
0.3401008754782876,
0.6062172042398476,
1.2288194412815425,
-0.4247993280671331,
4.080825376615606,
2.8253105700997834,
-1.1050010790237073,
2.8683909681359125,
0.3676716875366972,
2.2590055682279124,
4.026593692261166,
1.9641628163549376
] |
[
5.428460072650139,
0,
-1.502437187395513,
-2.8293536289439394,
4.632810896501012,
-1.502437187395513,
0,
0,
6.197856632427507
] |
[
38,
38,
5,
5,
5,
5,
77,
77,
77,
77
] |
[
1,
1,
1
] |
mp-6939
|
Sr(BIr)2
|
Fddd
|
B-Ir-Sr
| 10
|
# generated using pymatgen
data_Sr(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63253906
_cell_length_b 5.63253906
_cell_length_c 6.19785663
_cell_angle_alpha 105.47051433
_cell_angle_beta 105.47051433
_cell_angle_gamma 114.39161700
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(BIr)2
_chemical_formula_sum 'Sr2 B4 Ir4'
_cell_volume 155.87007584
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
B B2 1 0.17398300 0.82601700 0.00000000 1
B B3 1 0.42398300 0.57601700 0.50000000 1
B B4 1 0.82601700 0.17398300 1.00000000 1
B B5 1 0.07601700 0.92398300 0.50000000 1
Ir Ir6 1 0.86914700 0.86914700 0.73829400 1
Ir Ir7 1 0.11914700 0.61914700 0.23829400 1
Ir Ir8 1 0.38085300 0.88085300 0.76170600 1
Ir Ir9 1 0.13085300 0.13085300 0.26170600 1
| 0
| 0
| null | -0
| 7,706.377057
| 134.290939
|
[
0,
0,
0,
2.205710478334222,
2.488019177869129,
0.35111478451558154,
1.0703286262715577,
1.2073198975765318,
3.0915990739789803,
0.5959432491547701,
2.7715043065842453,
1.721356929841953,
2.6800958554510084,
0.9238347688614151,
1.7213569286526091
] |
[
3.722172158599128,
0,
-1.2886365025367352,
-0.446133053993349,
3.6953390754456605,
-1.2886365001580469,
0,
0,
6.019986861189344
] |
[
38,
5,
5,
77,
77
] |
[
1,
1,
1
] |
alex<agm002137234>
|
Sr(BIr)2
|
I4/mmm
|
B-Ir-Sr
| 5
|
# generated using pymatgen
data_Sr(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93892747
_cell_length_b 3.93892747
_cell_length_c 6.01998686
_cell_angle_alpha 109.09613520
_cell_angle_beta 109.09613520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(BIr)2
_chemical_formula_sum 'Sr1 B2 Ir2'
_cell_volume 82.80304240
_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 0.00000000 0.00000000 0.00000000 1
B B1 1 0.67328576 0.67328576 0.34657152 1
B B2 1 0.32671424 0.32671424 0.65342848 1
Ir Ir3 1 0.75000000 0.25000000 0.50000000 1
Ir Ir4 1 0.25000000 0.75000000 0.50000000 1
| 0.088626
| null | null | 0
| 7,706.377057
| 141.973068
|
[
0,
0,
0,
2.93968766,
3.313177150995206,
-9.943636869458317e-16,
2.93968766,
1.6565885754976037,
2.8692955799999993,
1.4698438299999999,
2.484882863246405,
4.303943369999999,
1.4698438299999999,
2.484882863246405,
1.434647789999999,
1.46984383,
3.1147948310645194e-16,
2.8692955799999997
] |
[
2.93968766,
0,
1.8000395416559864e-16,
-3.04310384473082e-16,
4.969765726492811,
-2.869295580000002,
0,
0,
5.7385911599999995
] |
[
38,
5,
5,
77,
77,
77
] |
[
1,
1,
1
] |
alex<agm002137235>
|
SrB2Ir3
|
P6/mmm
|
B-Ir-Sr
| 6
|
# generated using pymatgen
data_SrB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93968766
_cell_length_b 5.73859116
_cell_length_c 5.73859116
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrB2Ir3
_chemical_formula_sum 'Sr1 B2 Ir3'
_cell_volume 83.83828610
_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 0.00000000 0.00000000 0.00000000 1
B B1 1 0.00000000 0.33333333 0.66666667 1
B B2 1 0.00000000 0.66666667 0.33333333 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
Ir Ir4 1 0.50000000 0.00000000 0.50000000 1
Ir Ir5 1 0.50000000 0.50000000 0.00000000 1
| 0.028745
| null | null | 0.000001
| 8,096.930717
| 197.083633
|
[
-2.737849544366608e-8,
3.1666916458063468,
-0.7098048249670063,
2.767411472791831,
1.260990319205333,
7.137845376841663,
2.767411445,
0,
4.13861226,
1.375187460060554e-10,
1.4731111311864573,
3.4971166211972378,
2.767411445275817,
2.9545708338252226,
2.930923930677418,
1.3762364514854755,
1.603007675236332,
1.7840494644290734,
4.158586383465586,
1.603007675236332,
1.7840494644290736,
2.76741144535893,
3.844884341453249,
0.8653373021505627,
5.440567625042992e-11,
0.5827976235584309,
5.562703249724094,
-1.3911749380522498,
2.824674289775348,
4.643991087445583,
1.3911749939278601,
2.824674289775348,
4.643991087445583,
0,
0,
0
] |
[
5.53482289,
0,
3.3891015680430016e-16,
-2.7674114445866644,
4.42768196501168,
-1.8491839681253446,
0,
0,
8.27722452
] |
[
38,
38,
38,
5,
5,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] |
alex<agm002255724>
|
Sr3B2Ir7
|
R-3m
|
B-Ir-Sr
| 12
|
# generated using pymatgen
data_Sr3B2Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53482289
_cell_length_b 5.53917097
_cell_length_c 8.27722452
_cell_angle_alpha 109.50187317
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97403681
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3B2Ir7
_chemical_formula_sum 'Sr3 B2 Ir7'
_cell_volume 202.84526865
_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 0.35760152 0.71520305 0.07402689 1
Sr Sr1 1 0.64239848 0.28479695 0.92597311 1
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1
B B3 1 0.16635241 0.33270482 0.49682705 1
B B4 1 0.83364759 0.66729518 0.50317295 1
Ir Ir5 1 0.42967159 0.36204219 0.29641966 1
Ir Ir6 1 0.93237059 0.36204219 0.29641966 1
Ir Ir7 1 0.93418705 0.86837410 0.29854461 1
Ir Ir8 1 0.06581295 0.13162590 0.70145539 1
Ir Ir9 1 0.06762941 0.63795781 0.70358034 1
Ir Ir10 1 0.57032841 0.63795781 0.70358034 1
Ir Ir11 1 0.00000000 0.00000000 0.00000000 1
| 0.049906
| null | null | 0.000001
| 8,022.109741
| 163.6884
|
[
4.312076315464479,
0,
3.93578197545394,
0.7169193380119433,
0,
4.880510855305351,
3.162568377724202,
1.6622891797529493,
6.262260997871538,
4.380925099586377,
3.4382398229340247,
3.7964394608128393,
1.8664273241492848,
1.6622891797529493,
2.5540318564620867,
5.677066153161294,
3.4382398229340247,
7.50466860222229,
2.514497826738211,
0,
7.573885200879927,
1.257248911917078,
2.5502645013434866,
0.6212038139625422,
3.771746738655289,
2.5502645013434866,
8.19508901484247,
2.514497825286184,
2.5502645013434866,
4.408146414402506,
5.0289956520243955,
2.5502645013434866,
5.650554044281871
] |
[
5.028995653476422,
0,
2.484815259758731,
2.514497823834156,
5.100529002686973,
1.2424076279250844,
0,
0,
6.331477571000561
] |
[
38,
38,
5,
5,
5,
5,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] |
alex<agm002137427>
|
Sr2B4Ir5
|
Fmmm
|
B-Ir-Sr
| 11
|
# generated using pymatgen
data_Sr2B4Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60937645
_cell_length_b 5.82079652
_cell_length_c 6.33147757
_cell_angle_alpha 77.67580893
_cell_angle_beta 63.70612788
_cell_angle_gamma 61.19440471
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2B4Ir5
_chemical_formula_sum 'Sr2 B4 Ir5'
_cell_volume 162.40580713
_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 0.85744284 0.00000000 0.28511432 1
Sr Sr1 1 0.14255716 1.00000000 0.71488568 1
B B2 1 0.79181941 0.67409475 0.74226642 1
B B3 1 0.20818059 0.32590525 0.25773358 1
B B4 1 0.53408583 0.67409475 0.25773358 1
B B5 1 0.46591417 0.32590525 0.74226642 1
Ir Ir6 1 0.50000000 1.00000000 1.00000000 1
Ir Ir7 1 1.00000000 0.50000000 0.00000000 1
Ir Ir8 1 0.50000000 0.50000000 0.00000000 1
Ir Ir9 1 0.25000000 0.50000000 0.50000000 1
Ir Ir10 1 0.75000000 0.50000000 0.50000000 1
| 0.005577
| null | null | -0.000059
| 7,933.475278
| 167.351257
|
[
2.800686965302602,
1.9803847451462424,
4.8509321199999995,
0,
0,
0,
4.201030447953903,
2.9705771177193645,
7.27639818
] |
[
4.201030447953903,
0,
2.42546606,
1.4003434826513002,
3.9607694902924857,
2.42546606,
0,
0,
4.8509321199999995
] |
[
39,
82,
79
] |
[
1,
1,
1
] |
mp-621592
|
YPbAu
|
F-43m
|
Au-Pb-Y
| 3
|
# generated using pymatgen
data_YPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85093212
_cell_length_b 4.85093212
_cell_length_c 4.85093212
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPbAu
_chemical_formula_sum 'Y1 Pb1 Au1'
_cell_volume 80.71617919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
| 0
| 0
| null | -0.000014
| 1,624.673675
| 69.367386
|
[
0,
0,
1.9612036154071095,
0,
0,
5.775392690407109,
-1.140177165274518e-15,
2.7767134306819385,
0.21938521376988404,
2.40470437,
1.388356715340969,
4.033574288769884,
2.40470437,
1.388356715340969,
7.032287298453877,
-1.140177165274518e-15,
2.7767134306819385,
3.218098223453876
] |
[
4.80940874,
0,
1.362394614557908e-15,
-2.404704370000002,
4.165070146022908,
2.9449135096161526e-16,
0,
0,
7.62837815
] |
[
39,
39,
82,
82,
79,
79
] |
[
1,
1,
1
] |
alex<agm002192570>
|
YPbAu
|
P6_3mc
|
Au-Pb-Y
| 6
|
# generated using pymatgen
data_YPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80940874
_cell_length_b 4.80940874
_cell_length_c 7.62837815
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPbAu
_chemical_formula_sum 'Y2 Pb2 Au2'
_cell_volume 152.80804591
_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
Y Y0 1 0.00000000 0.00000000 0.74290687 1
Y Y1 1 0.00000000 0.00000000 0.24290687 1
Pb Pb2 1 0.66666667 0.33333333 0.97124091 1
Pb Pb3 1 0.33333333 0.66666667 0.47124091 1
Au Au4 1 0.33333333 0.66666667 0.07814123 1
Au Au5 1 0.66666667 0.33333333 0.57814123 1
| 0.065629
| null | null | -0.000039
| 1,624.673675
| 71.839996
|
[
0.34093070367366507,
3.5239667981886917,
1.5400819652670623,
3.4092535257402865,
1.1807291108977462,
6.525392292071345,
1.06979879575425,
3.52625370382314,
4.832588321090239,
2.6803854336597013,
1.1784422052632981,
3.2328859362481674,
2.052881066927735,
1.1726729778108629,
0.3982686313831698,
1.6973031624862163,
3.5320229312755758,
7.667205625955237
] |
[
3.7458634610344874,
0,
-0.8292285539824752,
0.004320768379463742,
4.704695909086438,
0.019518151320881305,
0,
0,
8.87518466
] |
[
39,
39,
82,
82,
79,
79
] |
[
1,
1,
1
] |
alex<agm003151924>
|
YPbAu
|
Cmcm
|
Au-Pb-Y
| 6
|
# generated using pymatgen
data_YPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83654963
_cell_length_b 4.70473838
_cell_length_c 8.87518466
_cell_angle_alpha 89.76230115
_cell_angle_beta 102.48236697
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPbAu
_chemical_formula_sum 'Y2 Pb2 Au2'
_cell_volume 156.40869743
_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
Y Y0 1 0.09015126 0.74903179 0.18030253 1
Y Y1 1 0.90984874 0.25096821 0.81969747 1
Pb Pb2 1 0.28473016 0.74951788 0.56946032 1
Pb Pb3 1 0.71526984 0.25048212 0.43053968 1
Au Au4 1 0.54775197 0.24925585 0.09550395 1
Au Au5 1 0.45224803 0.75074415 0.90449605 1
| 0.095749
| null | null | -0
| 1,624.673675
| 60.352791
|
[
1.8857666449999997,
5.40531431259964,
1.3646133925996404,
1.885766645,
1.36461339259964,
2.67608752740036,
1.8857666449999995,
6.71678844740036,
5.405314312599641,
1.8857666449999997,
2.6760875274003597,
6.71678844740036,
0,
0,
0,
-2.4742157239948827e-16,
4.04070092,
4.04070092,
-4.324047819386482e-16,
7.061705991306314,
3.021005071306315,
-1.8498320953915997e-16,
3.0210050713063143,
1.0196958486936858,
-3.098599352598166e-16,
5.0603967686936855,
7.061705991306314,
-6.243836286032829e-17,
1.0196958486936856,
5.0603967686936855
] |
[
3.77153329,
0,
2.309398085738093e-16,
-4.948431447989765e-16,
8.08140184,
4.948431447989765e-16,
0,
0,
8.08140184
] |
[
39,
39,
39,
39,
82,
82,
79,
79,
79,
79
] |
[
1,
1,
1
] |
alex<agm002192449>
|
Y2PbAu2
|
P4/mbm
|
Au-Pb-Y
| 10
|
# generated using pymatgen
data_Y2PbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77153329
_cell_length_b 8.08140184
_cell_length_c 8.08140184
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2PbAu2
_chemical_formula_sum 'Y4 Pb2 Au4'
_cell_volume 246.31527807
_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
Y Y0 1 0.50000000 0.66885850 0.16885850 1
Y Y1 1 0.50000000 0.16885850 0.33114150 1
Y Y2 1 0.50000000 0.83114150 0.66885850 1
Y Y3 1 0.50000000 0.33114150 0.83114150 1
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1
Pb Pb5 1 1.00000000 0.50000000 0.50000000 1
Au Au6 1 0.00000000 0.87382191 0.37382191 1
Au Au7 1 0.00000000 0.37382191 0.12617809 1
Au Au8 1 0.00000000 0.62617809 0.87382191 1
Au Au9 1 0.00000000 0.12617809 0.62617809 1
| 0
| null | null | 0.000002
| 1,578.036721
| 68.341362
|
[
1.0926205749999995,
7.823187488229356,
-0.7251232473026299,
3.277861725,
1.0834627376339825,
7.7816562951550186,
1.0926205749999998,
3.95465236569935,
0.8739513798220857,
3.2778617249999997,
4.951997860163989,
6.182581668030304,
1.0926205749999995,
7.151336060667907,
3.4066099624588553,
3.277861725,
1.7553141651954325,
3.6499230853935343,
3.2778617249999997,
4.82688899456936,
3.0567597927594887,
1.0926205749999998,
4.07976123129398,
3.999773255092901
] |
[
4.3704823,
0,
2.676148579712581e-16,
-5.453750345114295e-16,
8.90665022586334,
-2.0926536721476103,
0,
0,
9.14918672
] |
[
38,
38,
38,
38,
38,
38,
29,
29
] |
[
1,
1,
1
] |
alex<agm005492591>
|
Sr3Cu
|
Cmcm
|
Cu-Sr
| 8
|
# generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37048230
_cell_length_b 9.14918672
_cell_length_c 9.14918672
_cell_angle_alpha 103.22205700
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Cu
_chemical_formula_sum 'Sr6 Cu2'
_cell_volume 356.14451006
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.87835351 0.12164649 1
Sr Sr1 1 0.75000000 0.12164649 0.87835351 1
Sr Sr2 1 0.25000000 0.44401119 0.19707905 1
Sr Sr3 1 0.75000000 0.55598881 0.80292095 1
Sr Sr4 1 0.25000000 0.80292095 0.55598881 1
Sr Sr5 1 0.75000000 0.19707905 0.44401119 1
Cu Cu6 1 0.75000000 0.54194213 0.45805787 1
Cu Cu7 1 0.25000000 0.45805787 0.54194213 1
| 0.066313
| null | null | 0.000032
| 2,707.974118
| 15.926323
|
[
1.8745582749999998,
1.8931369,
3.3549078150000002,
1.8745582749999998,
1.8931369,
2.3070479181133385e-16,
0,
0,
4.85872565041211,
0,
0,
1.8510899795878895
] |
[
3.74911655,
0,
2.295671791293934e-16,
-2.318424044932743e-16,
3.7862738,
2.318424044932743e-16,
0,
0,
6.70981563
] |
[
39,
82,
79,
79
] |
[
1,
1,
1
] |
alex<agm003171363>
|
YPbAu2
|
P4/mmm
|
Au-Pb-Y
| 4
|
# generated using pymatgen
data_YPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74911655
_cell_length_b 3.78627380
_cell_length_c 6.70981563
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPbAu2
_chemical_formula_sum 'Y1 Pb1 Au2'
_cell_volume 95.24705220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
Pb Pb1 1 0.50000000 0.50000000 0.00000000 1
Au Au2 1 0.00000000 0.00000000 0.72412208 1
Au Au3 1 0.00000000 0.00000000 0.27587792 1
| 0.070976
| null | null | 0.000014
| 1,446.365155
| 73.57473
|
[
2.9270373812624975,
2.0697279810772247,
5.069777459999999,
0,
0,
0,
1.4635186906312483,
1.0348639905386126,
2.53488873,
4.390556071893746,
3.1045919716158377,
7.60466619
] |
[
4.390556071893745,
0,
2.5348887300000005,
1.4635186906312483,
4.13945596215445,
2.53488873,
0,
0,
5.069777459999999
] |
[
39,
82,
79,
79
] |
[
1,
1,
1
] |
alex<agm002192562>
|
YPbAu2
|
Fm-3m
|
Au-Pb-Y
| 4
|
# generated using pymatgen
data_YPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06977746
_cell_length_b 5.06977746
_cell_length_c 5.06977746
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPbAu2
_chemical_formula_sum 'Y1 Pb1 Au2'
_cell_volume 92.14073879
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| 0.04965
| null | null | -0.000014
| 1,446.365155
| 76.272308
|
[
3.2594361638876457,
1.9274028190330514,
2.428327301577146,
2.062981045450831,
1.2199028551831286,
8.706748539539133,
0,
0,
0,
1.2182442429050924,
0.7203845297112552,
3.373380434794879,
4.104172966433384,
2.426921144504924,
7.761695406321401
] |
[
3.591756945522109,
0,
0.6844676105581395,
1.7306602638163686,
3.14730567421618,
0.6844676105581395,
0,
0,
9.76614062
] |
[
72,
72,
15,
16,
16
] |
[
1,
1,
1
] |
alex<agm002233536>
|
Hf2PS2
|
R-3m
|
Hf-P-S
| 5
|
# generated using pymatgen
data_Hf2PS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65639356
_cell_length_b 3.65639356
_cell_length_c 9.76614062
_cell_angle_alpha 79.21072348
_cell_angle_beta 79.21072348
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2PS2
_chemical_formula_sum 'Hf2 P1 S2'
_cell_volume 110.39994024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.38760228 0.38760228 0.83719316 1
Hf Hf1 1 0.61239772 0.61239772 0.16280684 1
P P2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.77111072 0.77111072 0.68666785 1
S S4 1 0.22888928 0.22888928 0.31333215 1
| 0.028167
| null | null | 0.000042
| 2,544.316525
| 35.652035
|
[
0,
0,
0,
2.929233859063957,
5.600056556516696,
4.405444309718427,
2.4003773777336033,
1.6012107052181468,
1.1783205227122437,
1.1521774003112502,
7.0712938213206415,
0.47195299030795757,
3.8509914481306775,
5.236222033790328,
-1.1620286321657116,
0.9071649378671779,
5.49742956846557,
4.4271296068238035,
4.422446298930382,
1.703837693269273,
1.156635225606867,
1.4786197886668824,
1.9650452279445143,
6.745793464596382,
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0.12997344041420103,
5.111811842122712,
3.581395302833061,
4.028659097762131,
3.0925580104167265,
1.748215933964498,
3.1726081639727113,
2.491206822013944
] |
[
5.789988134067587,
0,
-0.3012664352531477,
-0.4603768972700278,
7.201267261734842,
-1.4814368223161818,
0,
0,
7.36646809
] |
[
72,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003523644>
|
Hf(PS4)2
|
C2/m
|
Hf-P-S
| 11
|
# generated using pymatgen
data_Hf(PS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79782063
_cell_length_b 7.36646809
_cell_length_c 7.36646809
_cell_angle_alpha 101.60160972
_cell_angle_beta 92.97854548
_cell_angle_gamma 92.97854548
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(PS4)2
_chemical_formula_sum 'Hf1 P2 S8'
_cell_volume 307.14674336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.56774648 0.77764876 0.77764876 1
P P2 1 0.43225352 0.22235124 0.22235124 1
S S3 1 0.27707226 0.98195131 0.27287492 1
S S4 1 0.72292774 0.72712508 0.01804869 1
S S5 1 0.21737791 0.76339752 0.76339752 1
S S6 1 0.78262209 0.23660248 0.23660248 1
S S7 1 0.27707226 0.27287492 0.98195131 1
S S8 1 0.72292774 0.01804869 0.72712508 1
S S9 1 0.66303200 0.55943752 0.55943752 1
S S10 1 0.33696800 0.44056248 0.44056248 1
| 0.079241
| null | null | -0.000098
| 2,085.744399
| 5.539275
|
[
1.8314370600000007,
1.0573806795948562,
3.624847354453344,
-8.016873875860143e-16,
2.114761359189713,
6.266682485546657,
0,
0,
4.94576492,
1.8314370600000007,
1.0573806795948562,
8.062430477734916,
-8.016873875860143e-16,
2.114761359189713,
1.8290993622650855
] |
[
3.6628741200000006,
0,
1.0376077902024058e-15,
-1.831437060000001,
3.1721420387845694,
2.242863533368839e-16,
0,
0,
9.89152984
] |
[
64,
64,
7,
17,
17
] |
[
1,
1,
1
] |
alex<agm002165164>
|
Gd2NCl2
|
P-3m1
|
Cl-Gd-N
| 5
|
# generated using pymatgen
data_Gd2NCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66287412
_cell_length_b 3.66287412
_cell_length_c 9.89152984
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2NCl2
_chemical_formula_sum 'Gd2 N1 Cl2'
_cell_volume 114.93123763
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.33333333 0.66666667 0.63354027 1
Gd Gd1 1 0.66666667 0.33333333 0.36645973 1
N N2 1 0.00000000 0.00000000 0.50000000 1
Cl Cl3 1 0.33333333 0.66666667 0.18491572 1
Cl Cl4 1 0.66666667 0.33333333 0.81508428 1
| 0
| null | null | 0.121835
| 2,724.781535
| 27.484585
|
[
4.022220664223267,
0.7186789686770978,
-0.05137894426784918,
4.0222206642232665,
2.3602441413203072,
3.7162978157321516,
-2.2476445260889153,
5.439167251317714,
1.3029779936970882,
1.3015077501797905,
3.7976020786745033,
0.0384993325555657,
0,
0,
0,
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3.0789231099974055,
3.767676760000001,
0.4725953569391808,
5.5584813102055595,
2.2005921613456016,
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2.479558200208154,
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1.5259245769179002,
2.039379905219641,
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0.5993649097892516,
2.209837226087235,
2.5425225777426066,
4.604847686915307,
-2.707891756077042,
1.8516195386290693,
1.5529985330795033,
5.8070566652196405
] |
[
7.09830455253741,
0,
-2.528957322283044,
-3.5491522762687047,
6.157846219994811,
-2.503198098858478,
0,
0,
7.53535352
] |
[
60,
60,
60,
60,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-675620
|
Nd2PbS4
|
I-42d
|
Nd-Pb-S
| 14
|
# generated using pymatgen
data_Nd2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53535352
_cell_length_b 7.53535352
_cell_length_c 7.53535352
_cell_angle_alpha 109.60977586
_cell_angle_beta 109.40198748
_cell_angle_gamma 109.40198748
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2PbS4
_chemical_formula_sum 'Nd4 Pb2 S8'
_cell_volume 329.37232091
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.61670947 0.49170947 0.37500000 1
Nd Nd1 1 0.11670947 0.62500000 0.24170947 1
Nd Nd2 1 0.38329053 0.75829053 0.87500000 1
Nd Nd3 1 0.88329053 0.12500000 0.50829053 1
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1
Pb Pb5 1 0.50000000 0.25000000 0.75000000 1
S S6 1 0.24780167 0.38475461 0.48208814 1
S S7 1 0.25219833 0.38695294 0.98428647 1
S S8 1 0.90266647 0.51791186 0.76571353 1
S S9 1 0.74780167 0.73208814 0.13475461 1
S S10 1 0.09733353 0.86304706 0.61524539 1
S S11 1 0.75219833 0.23428647 0.13695294 1
S S12 1 0.40266647 0.01571353 0.26791186 1
S S13 1 0.59733353 0.86524539 0.61304706 1
| 0.032252
| 1.7709
| null | null | 2,236.611619
| 55.370693
|
[
6.116508305475161,
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6.356461890000003,
4.89320664438013,
0.8650048999970651,
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6.116508305475161,
4.325024499985327,
10.59410315,
2.446603322190065,
4.325024499985325,
8.47528252,
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0,
0,
2.446603322190065,
1.7300097999941308,
4.237641260000004,
3.7897506481869505,
2.679758330438812,
10.386524454075944,
8.443265962763375,
5.97029066953184,
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2.8492456605344376,
12.71292378,
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5.97029066953184,
14.624165714075943,
5.132897827387636,
5.97029066953184,
12.712923779999999
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[
7.339809966570194,
0,
4.237641260000001,
2.446603322190065,
6.920039199976521,
4.23764126,
0,
0,
8.475282519999999
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[
60,
60,
60,
60,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003447890>
|
Nd2PbS4
|
Fd-3m
|
Nd-Pb-S
| 14
|
# generated using pymatgen
data_Nd2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47528252
_cell_length_b 8.47528252
_cell_length_c 8.47528252
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2PbS4
_chemical_formula_sum 'Nd4 Pb2 S8'
_cell_volume 430.47462260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.87500000 0.37500000 0.37500000 1
Nd Nd1 1 0.37500000 0.37500000 0.87500000 1
Nd Nd2 1 0.37500000 0.87500000 0.37500000 1
Nd Nd3 1 0.37500000 0.37500000 0.37500000 1
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1
Pb Pb5 1 0.75000000 0.75000000 0.75000000 1
S S6 1 0.16173837 0.61275388 0.61275388 1
S S7 1 0.58826163 0.13724612 0.13724612 1
S S8 1 0.61275388 0.61275388 0.16173837 1
S S9 1 0.61275388 0.16173837 0.61275388 1
S S10 1 0.61275388 0.61275388 0.61275388 1
S S11 1 0.13724612 0.13724612 0.58826163 1
S S12 1 0.13724612 0.58826163 0.13724612 1
S S13 1 0.13724612 0.13724612 0.13724612 1
| 0.049477
| null | null | 0
| 2,236.611619
| 37.817848
|
[
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4.508180856401539,
4.262218860183286,
5.123041767929841,
2.417701404371287,
0.781939095183286,
3.4740233960507347,
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5.68320045249551,
2.637742248782143,
2.631411865991835,
2.2029206874955096,
3.1420985333987437,
2.002306017047936
] |
[
6.96055953,
0,
4.2621134743445525e-16,
-5.264184167565013e-16,
8.597065163980576,
-1.9156012717019353,
0,
0,
8.80789746
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[
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60,
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60,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003572306>
|
Nd3PbS6
|
Cmc2_1
|
Nd-Pb-S
| 20
|
# generated using pymatgen
data_Nd3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96055953
_cell_length_b 8.80789746
_cell_length_c 8.80789746
_cell_angle_alpha 102.56146234
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3PbS6
_chemical_formula_sum 'Nd6 Pb2 S12'
_cell_volume 527.06796541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.51586635 0.71056691 0.91377034 1
Nd Nd1 1 0.01586635 0.91377034 0.71056691 1
Nd Nd2 1 0.61233854 0.59590589 0.40409411 1
Nd Nd3 1 0.11233854 0.40409411 0.59590589 1
Nd Nd4 1 0.01586635 0.28943309 0.08622966 1
Nd Nd5 1 0.51586635 0.08622966 0.28943309 1
Pb Pb6 1 0.00430613 0.82501953 0.17498047 1
Pb Pb7 1 0.50430613 0.17498047 0.82501953 1
S S8 1 0.81648615 0.63451498 0.69318108 1
S S9 1 0.31648615 0.69318108 0.63451498 1
S S10 1 0.79744574 0.90351072 0.43387826 1
S S11 1 0.29744574 0.43387826 0.90351072 1
S S12 1 0.75864361 0.99101177 0.00898823 1
S S13 1 0.37975623 0.77064400 0.22935600 1
S S14 1 0.87975623 0.22935600 0.77064400 1
S S15 1 0.25864361 0.00898823 0.99101177 1
S S16 1 0.79744574 0.56612174 0.09648928 1
S S17 1 0.29744574 0.09648928 0.56612174 1
S S18 1 0.81648615 0.30681892 0.36548502 1
S S19 1 0.31648615 0.36548502 0.30681892 1
| 0.098781
| null | null | 0.000037
| 2,290.957521
| 67.107269
|
[
2.7431822287384513,
0,
1.2238971162149144,
2.1985460839417885,
3.9985915733794686,
2.444617530899317,
4.372392471797253,
1.3367074698294898,
4.944595730733877,
3.8571542154322658,
5.395919821317263,
6.099425177987365,
6.031000603287731,
2.7340357177672843,
8.599403377821924,
4.985628555184013,
4.160443260195907,
3.5701188971152624,
1.6951560969350434,
1.228962609564625,
3.572890925660746,
6.534390590294475,
5.503664681582128,
7.471129983060496,
3.2439181320455064,
2.572184030950845,
7.473902011605979,
0,
0,
0
] |
[
5.486364457476903,
0,
2.4477942324298287,
2.7431822297526165,
6.732627291146753,
1.2238971174593072,
0,
0,
7.372329558832106
] |
[
60,
82,
82,
82,
82,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003660112>
|
NdPb4S5
|
I4/m
|
Nd-Pb-S
| 10
|
# generated using pymatgen
data_NdPb4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00765275
_cell_length_b 7.37232956
_cell_length_c 7.37232956
_cell_angle_alpha 80.44395605
_cell_angle_beta 65.95550124
_cell_angle_gamma 65.95550124
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPb4S5
_chemical_formula_sum 'Nd1 Pb4 S5'
_cell_volume 272.31650748
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.00000000 1
Pb Pb1 1 0.69768539 0.40608749 0.19854173 1
Pb Pb2 1 0.89622712 0.80145827 0.40608749 1
Pb Pb3 1 0.10377288 0.19854173 0.59391251 1
Pb Pb4 1 0.30231461 0.59391251 0.80145827 1
S S5 1 0.21770703 0.38204759 0.18253834 1
S S6 1 0.40024537 0.81746166 0.38204759 1
S S7 1 0.59975463 0.18253834 0.61795241 1
S S8 1 0.78229297 0.61795241 0.81746166 1
S S9 1 0.00000000 0.00000000 0.00000000 1
| 0.083485
| null | null | -0.000067
| 1,852.281918
| 41.852921
|
[
3.9282838446535253,
2.3340242754073546,
2.8559918717326833,
2.480683788260295,
1.4739200145349176,
9.783923040891384,
0,
0,
0,
1.4303584593981367,
0.8498600149053058,
3.9825794812605233,
4.978609173515684,
2.9580842750369665,
8.657335431363542
] |
[
4.335745553591894,
0,
0.905959536312034,
2.073222079321926,
3.807944289942272,
0.905959536312034,
0,
0,
10.82799584
] |
[
57,
57,
32,
35,
35
] |
[
1,
1,
1
] |
alex<agm002277643>
|
La2GeBr2
|
R-3m
|
Br-Ge-La
| 5
|
# generated using pymatgen
data_La2GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42938508
_cell_length_b 4.42938508
_cell_length_c 10.82799584
_cell_angle_alpha 78.19778290
_cell_angle_beta 78.19778290
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeBr2
_chemical_formula_sum 'La2 Ge1 Br2'
_cell_volume 178.77321606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.38706449 0.38706449 0.83880652 1
La La1 1 0.61293551 0.61293551 0.16119348 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.77681921 0.77681921 0.66954236 1
Br Br4 1 0.22318079 0.22318079 0.33045764 1
| 0.003105
| null | null | 0
| 4,119.291107
| 17.969852
|
[
2.6816372589935873,
3.8156712242092037,
5.399816044511099,
3.7503021548954063,
5.744973334389851,
8.986310620714988,
1.6090437012948715,
1.8649194595624967,
1.8261197437699148,
1.0572054298315754,
5.772115886239859,
3.6238256375756674
] |
[
3.9655380843502166,
0,
1.2172935347050786,
1.1117228509689283,
6.069769363742217,
3.4462259842323095,
0,
0,
7.06784984
] |
[
38,
38,
38,
29
] |
[
1,
1,
1
] |
alex<agm003164122>
|
Sr3Cu
|
Imm2
|
Cu-Sr
| 4
|
# generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14816777
_cell_length_b 7.06784984
_cell_length_c 7.06784984
_cell_angle_alpha 60.81757657
_cell_angle_beta 72.93518618
_cell_angle_gamma 72.93518618
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Cu
_chemical_formula_sum 'Sr3 Cu1'
_cell_volume 170.12245000
_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 0.50000000 0.62863529 0.37136471 1
Sr Sr1 1 0.68037881 0.94648956 0.69275283 1
Sr Sr2 1 0.31962119 0.30724717 0.05351044 1
Cu Cu3 1 0.00000000 0.95096132 0.04903868 1
| 0.093302
| null | null | 0.000002
| 2,707.974118
| 15.917512
|
[
2.2178258999999994,
1.2804623803807236,
3.610873953576466,
-9.783156433111155e-16,
2.5609247607614476,
6.994474546423535,
0,
0,
5.30267425,
-9.783156433111155e-16,
2.5609247607614476,
1.832145751584347,
2.2178258999999994,
1.2804623803807236,
8.773202748415656
] |
[
4.4356518,
0,
1.2565178904661138e-15,
-2.217825900000001,
3.841387141142171,
2.7160533895010975e-16,
0,
0,
10.6053485
] |
[
57,
57,
32,
35,
35
] |
[
1,
1,
1
] |
alex<agm002152417>
|
La2GeBr2
|
P-3m1
|
Br-Ge-La
| 5
|
# generated using pymatgen
data_La2GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43565180
_cell_length_b 4.43565180
_cell_length_c 10.60534850
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeBr2
_chemical_formula_sum 'La2 Ge1 Br2'
_cell_volume 180.70512431
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.65952331 1
La La1 1 0.66666667 0.33333333 0.34047669 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
Br Br3 1 0.66666667 0.33333333 0.82724323 1
Br Br4 1 0.33333333 0.66666667 0.17275677 1
| 0
| null | null | 0
| 4,119.291107
| 17.594969
|
[
3.038710838587799,
4.205584421045063,
-0.1608392728980501,
3.0387108081225054,
4.388328777148746,
4.597182362319616,
3.03871081,
0,
1.8606737335004805e-16,
-8.673426083122905e-10,
2.0272678392324748,
2.0294325774751987,
-3.133263568200888e-8,
2.210012195336158,
6.787454212692864,
0,
0,
0,
3.0387108091218833,
2.0524513655665526,
2.3603098513856633,
3.0387108395562406,
1.9420132212562002,
6.377618848438991,
0,
0,
4.377689155,
-3.230107767403383e-8,
4.47358339512502,
0.24899609135582335,
-1.8667201695494927e-9,
4.363145250814667,
4.266305088409151
] |
[
6.07742162,
0,
3.721347467000961e-16,
-3.0387108127448372,
6.415596616381221,
-2.1287633702051854,
0,
0,
8.75537831
] |
[
57,
57,
57,
57,
57,
32,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
alex<agm003672461>
|
La5GeBr5
|
C2/m
|
Br-Ge-La
| 11
|
# generated using pymatgen
data_La5GeBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07742162
_cell_length_b 7.41115894
_cell_length_c 8.75537831
_cell_angle_alpha 106.69264612
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.20598458
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5GeBr5
_chemical_formula_sum 'La5 Ge1 Br5'
_cell_volume 341.37470118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.82776254 0.65552507 0.14101258 1
La La1 1 0.84200473 0.68400946 0.69137808 1
La La2 1 0.50000000 0.00000000 0.00000000 1
La La3 1 0.15799527 0.31599054 0.30862192 1
La La4 1 0.17223746 0.34447493 0.85898742 1
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1
Br Br6 1 0.65995795 0.31991590 0.34736764 1
Br Br7 1 0.65135095 0.30270189 0.80202126 1
Br Br8 1 0.00000000 0.00000000 0.50000000 1
Br Br9 1 0.34864905 0.69729811 0.19797874 1
Br Br10 1 0.34004205 0.68008410 0.65263236 1
| 0.046562
| null | null | 0.000013
| 4,326.556541
| 32.775581
|
[
1.6045561445560705,
0.981923692223373,
2.352009032494142,
4.5625000236028885,
2.7920661325221845,
7.894002015683456,
0,
0,
0,
3.0835280840794796,
1.8869949123727785,
5.123005524088798
] |
[
4.2382929191089405,
0,
1.2703541340887983,
1.9287632490500188,
3.773989824745557,
1.2703541340887983,
0,
0,
7.70530278
] |
[
57,
57,
32,
35
] |
[
1,
1,
1
] |
alex<agm001924075>
|
La2GeBr
|
R-3m
|
Br-Ge-La
| 4
|
# generated using pymatgen
data_La2GeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42458207
_cell_length_b 4.42458207
_cell_length_c 7.70530278
_cell_angle_alpha 73.31481790
_cell_angle_beta 73.31481790
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeBr
_chemical_formula_sum 'La2 Ge1 Br1'
_cell_volume 123.24843163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.73981814 0.73981814 0.78054557 1
La La1 1 0.26018186 0.26018186 0.21945443 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.50000000 0.50000000 0.50000000 1
| 0
| null | null | -0.000007
| 3,602.996898
| 40.404465
|
[
4.709754637946103,
4.813388518431835,
5.309288626311974,
2.657272579952995,
1.0418388216958734,
7.460453561987273,
-0.5275728361419226,
1.8806445414309023,
0.5733321181981583,
1.524909221851185,
5.652194238166865,
-1.5778328174771403,
-1.7546772828371826,
6.354341406865457,
1.4615690707415003,
0.3824506437973842,
3.8385510769160955,
4.408847287833027,
5.936859084641363,
0.339691652997281,
4.421051673768631,
3.7997311580067956,
2.8554819829466425,
1.4737734566771044,
2.0507003205348835,
6.250614151467015,
5.334020963947921,
2.131481481269297,
0.4434189083957228,
0.5485997805622117,
6.363891263723902,
1.2813530650263578,
1.5309069713305632,
-2.181709461919722,
5.41267999483638,
4.351713773179569,
3.1709375913732796,
2.107180527345586,
4.457377067988803,
4.198768030682788,
3.752334006255312,
-1.521644968526045,
1.0112442104309014,
4.586852532517152,
1.4252436765213288,
-0.016586228878607764,
2.941699053607426,
7.404265713036177
] |
[
7.4177996444421215,
0,
-1.972605905903384,
-3.235617842637941,
6.694033059862738,
-1.988855329586484,
0,
0,
9.84408198
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
32,
32,
32,
32,
35,
35,
35,
35
] |
[
1,
1,
1
] |
alex<agm003613464>
|
La2GeBr
|
C2/c
|
Br-Ge-La
| 16
|
# generated using pymatgen
data_La2GeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67560588
_cell_length_b 7.69641780
_cell_length_c 9.84408198
_cell_angle_alpha 104.97592306
_cell_angle_beta 104.89193533
_cell_angle_gamma 109.86919025
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeBr
_chemical_formula_sum 'La8 Ge4 Br4'
_cell_volume 488.80785126
_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 1 0.94857603 0.71905658 0.87469353 1
La La1 1 0.42611750 0.15563694 0.87469353 1
La La2 1 0.05142397 0.28094342 0.12530647 1
La La3 1 0.57388250 0.84436306 0.12530647 1
La La4 1 0.17751190 0.94925456 0.37582581 1
La La5 1 0.30168609 0.57342876 0.62417419 1
La La6 1 0.82248810 0.05074544 0.62417419 1
La La7 1 0.69831391 0.42657124 0.37582581 1
Ge Ge8 1 0.68375908 0.93375908 0.86751816 1
Ge Ge9 1 0.31624092 0.06624092 0.13248184 1
Ge Ge10 1 0.94141720 0.19141720 0.38283440 1
Ge Ge11 1 0.05858280 0.80858280 0.61716560 1
Br Br12 1 0.56478490 0.31478490 0.62956980 1
Br Br13 1 0.81054907 0.56054907 0.12109813 1
Br Br14 1 0.43521510 0.68521510 0.37043020 1
Br Br15 1 0.18945093 0.43945093 0.87890187 1
| 0.004206
| null | null | -0.000002
| 3,602.996898
| 41.253712
|
[
0.42831784133223216,
0.25971773044956237,
6.638727776094025,
1.617919475575624,
0.9810526989481861,
2.3047528940520143,
4.088326259510668,
2.479025422230421,
9.702892816786102,
3.046770551948029,
1.8474605925619538,
5.298322742942311
] |
[
4.185713986073179,
0,
1.1489065873844313,
1.9351794318215558,
3.711506720977806,
1.1489065873844313,
0,
0,
8.19918178
] |
[
57,
57,
32,
35
] |
[
1,
1,
1
] |
alex<agm005102500>
|
La2GeBr
|
R3m
|
Br-Ge-La
| 4
|
# generated using pymatgen
data_La2GeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34052853
_cell_length_b 4.34052853
_cell_length_c 8.19918178
_cell_angle_alpha 74.65130113
_cell_angle_beta 74.65130113
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeBr
_chemical_formula_sum 'La2 Ge1 Br1'
_cell_volume 127.37679434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.93002364 0.93002364 0.20992907 1
La La1 1 0.73567266 0.73567266 0.79298202 1
Ge Ge2 1 0.33207034 0.33207034 0.00378898 1
Br Br3 1 0.50223434 0.50223434 0.49329697 1
| 0.047959
| null | null | 0.001322
| 3,602.996898
| 35.896118
|
[
-1.8729295547318825e-16,
3.058726085,
3.058726085,
3.058726085,
0,
3.058726085,
3.058726085,
3.058726085,
3.745859109463765e-16,
3.058726085,
3.058726085,
3.0587260850000004,
0,
0,
3.058726085,
3.058726085,
0,
1.8729295547318825e-16,
-1.8729295547318825e-16,
3.058726085,
1.8729295547318825e-16
] |
[
6.11745217,
0,
3.745859109463765e-16,
-3.745859109463765e-16,
6.11745217,
3.745859109463765e-16,
0,
0,
6.11745217
] |
[
57,
57,
57,
32,
35,
35,
35
] |
[
1,
1,
1
] |
alex<agm002338902>
|
La3GeBr3
|
Pm-3m
|
Br-Ge-La
| 7
|
# generated using pymatgen
data_La3GeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11745217
_cell_length_b 6.11745217
_cell_length_c 6.11745217
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3GeBr3
_chemical_formula_sum 'La3 Ge1 Br3'
_cell_volume 228.93476475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1
La La1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.00000000 0.00000000 0.50000000 1
Br Br5 1 0.50000000 0.00000000 0.00000000 1
Br Br6 1 0.00000000 0.50000000 0.00000000 1
| 0.024702
| null | null | -0.000044
| 4,229.849529
| 38.054691
|
[
0,
0,
3.484933,
-9.087749560284428e-16,
2.6307261311783443,
6.189533742372,
2.27827566,
1.315363065589172,
0.7803322576280002,
0,
0,
0,
-1.1886572906079313,
3.316997737885044,
0.9508291197200003,
1.1886572906079287,
3.3169977378850435,
0.950829119720001,
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1.258182917764945,
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2.6307261311783443,
4.246021457602001,
2.27827566,
1.315363065589172,
2.723844542398001
] |
[
4.55655132,
0,
1.2907659371294622e-15,
-2.278275660000001,
3.946089196767516,
2.7900829945943236e-16,
0,
0,
6.969866
] |
[
56,
12,
12,
26,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
mp-643264
|
BaMg2FeH8
|
P-3m1
|
Ba-Fe-H-Mg
| 12
|
# generated using pymatgen
data_BaMg2FeH8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55655132
_cell_length_b 4.55655132
_cell_length_c 6.96986600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg2FeH8
_chemical_formula_sum 'Ba1 Mg2 Fe1 H8'
_cell_volume 125.32207941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Mg Mg1 1 0.66666667 0.33333333 0.11195800 1
Mg Mg2 1 0.33333333 0.66666667 0.88804200 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.84057850 0.68115700 0.86358000 1
H H5 1 0.31884300 0.15942150 0.86358000 1
H H6 1 0.84057850 0.15942150 0.86358000 1
H H7 1 0.15942150 0.31884300 0.13642000 1
H H8 1 0.68115700 0.84057850 0.13642000 1
H H9 1 0.15942150 0.84057850 0.13642000 1
H H10 1 0.66666667 0.33333333 0.39080300 1
H H11 1 0.33333333 0.66666667 0.60919700 1
| 0
| 1.4471
| null | -0.000005
| 1,730.236742
| 56.810841
|
[
-1.6030835061416545e-16,
2.6180340441959,
2.2705650717369124,
2.2549113749999994,
5.062758999487992,
0.29060003308342885,
2.254911375,
0.17330908890380814,
4.250530110390396,
0,
0,
0,
-1.0295925652541244e-17,
0.1681452261943553,
3.9920235442692737,
1.0617821152747648,
1.1782021338970605,
0.10455288562999862,
1.0617821152747646,
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3.9494837957229043,
1.8360416216217097,
2.254911375,
1.2865842926688957,
2.7050885218521152
] |
[
4.50982275,
0,
2.7614699977547067e-16,
-3.206167012283309e-16,
5.2360680883918,
-1.0475382165261753,
0,
0,
5.58866836
] |
[
56,
12,
12,
26,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm004913107>
|
BaMg2FeH8
|
P2/m
|
Ba-Fe-H-Mg
| 12
|
# generated using pymatgen
data_BaMg2FeH8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50982275
_cell_length_b 5.33982634
_cell_length_c 5.58866836
_cell_angle_alpha 101.31334775
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg2FeH8
_chemical_formula_sum 'Ba1 Mg2 Fe1 H8'
_cell_volume 131.96935592
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.50000000 1
Mg Mg1 1 0.50000000 0.96690091 0.23323368 1
Mg Mg2 1 0.50000000 0.03309909 0.76676632 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.00000000 0.03211288 0.72032598 1
H H5 1 0.23543766 0.22501658 0.06088505 1
H H6 1 0.23543766 0.77498342 0.93911495 1
H H7 1 0.00000000 0.96788712 0.27967402 1
H H8 1 0.76456234 0.77498342 0.93911495 1
H H9 1 0.76456234 0.22501658 0.06088505 1
H H10 1 0.50000000 0.75428427 0.46991216 1
H H11 1 0.50000000 0.24571573 0.53008784 1
| 0.055102
| null | null | -0.00001
| 1,730.236742
| 48.762375
|
[
0,
0,
0,
2.4079986250000003,
1.3902586543519986,
2.6267095550000006,
2.658615087340148e-16,
2.7805173087039976,
2.626709555,
-0.43913592140740937,
3.941029770117287,
1.5948113293270672,
-1.224601233696022,
2.580563941650456,
3.6586077806729334,
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2.580563941650456,
1.594811329327068,
-0.7854653122886126,
1.8199582143442476,
1.5948113293270667
] |
[
4.81599725,
0,
1.364260987542035e-15,
-2.4079986249999994,
4.170775963055996,
2.9489478084574776e-16,
0,
0,
5.25341911
] |
[
56,
12,
26,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm005098909>
|
BaMgFeH6
|
P312
|
Ba-Fe-H-Mg
| 9
|
# generated using pymatgen
data_BaMgFeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81599725
_cell_length_b 4.81599725
_cell_length_c 5.25341911
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMgFeH6
_chemical_formula_sum 'Ba1 Mg1 Fe1 H6'
_cell_volume 105.52251697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.33333333 0.66666667 0.50000000 1
Fe Fe2 1 0.66666667 0.33333333 0.50000000 1
H H3 1 0.61872514 0.56364038 0.69642412 1
H H4 1 0.94491524 0.56364038 0.30357588 1
H H5 1 0.61872514 0.05508476 0.30357588 1
H H6 1 0.43635962 0.38127486 0.30357588 1
H H7 1 0.43635962 0.05508476 0.69642412 1
H H8 1 0.94491524 0.38127486 0.69642412 1
| 0.098295
| null | null | -0
| 1,867.726702
| 30.458775
|
[
5.782868067144634,
3.1601127767259998,
2.1074545209185267,
2.966521293061607,
0.21466977672600002,
2.0998298834813225,
2.8664049470758868,
5.676216223274,
6.225735052785244,
0.050058172992859806,
2.730773223274,
6.21811041534804,
2.916463120068747,
2.945443,
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0,
0,
4.1405315,
0,
0,
0,
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0.4298983297506133,
5.781633628244,
1.9427545226847187,
3.3463614498193612,
3.054695371756,
6.105536990818002,
5.40302791038688,
0.109252371756,
6.382810413581847
] |
[
5.832926240137494,
0,
0.04450193626656619,
-3.6071273420209776e-16,
5.890886,
3.6071273420209776e-16,
0,
0,
8.281063
] |
[
38,
38,
38,
38,
65,
65,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6362
|
Sr2TbIrO6
|
P2_1/c
|
Ir-O-Sr-Tb
| 20
|
# generated using pymatgen
data_Sr2TbIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83309600
_cell_length_b 5.89088600
_cell_length_c 8.28106300
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.56287401
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TbIrO6
_chemical_formula_sum 'Sr4 Tb2 Ir2 O12'
_cell_volume 284.54646315
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.99141800 0.53644100 0.24916300 1
Sr Sr1 1 0.50858200 0.03644100 0.25083700 1
Sr Sr2 1 0.49141800 0.96355900 0.74916300 1
Sr Sr3 1 0.00858200 0.46355900 0.75083700 1
Tb Tb4 1 0.50000000 0.50000000 0.00000000 1
Tb Tb5 1 0.00000000 0.00000000 0.50000000 1
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1
Ir Ir7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.72952600 0.80027300 0.03823200 1
O O9 1 0.77047400 0.30027300 0.46176800 1
O O10 1 0.27047400 0.19972700 0.96176800 1
O O11 1 0.22952600 0.69972700 0.53823200 1
O O12 1 0.80356900 0.27144600 0.04027400 1
O O13 1 0.69643100 0.77144600 0.45972600 1
O O14 1 0.19643100 0.72855400 0.95972600 1
O O15 1 0.30356900 0.22855400 0.54027400 1
O O16 1 0.42629800 0.48145400 0.26579400 1
O O17 1 0.07370200 0.98145400 0.23420600 1
O O18 1 0.57370200 0.51854600 0.73420600 1
O O19 1 0.92629800 0.01854600 0.76579400 1
| 0
| 0
| null | 0.014065
| 4,523.871493
| 121.005905
|
[
1.9675657399999997,
1.96756574,
1.8192007295108708,
0,
0,
5.11385183,
1.9675657399999997,
1.96756574,
8.40850293048913,
0,
0,
0
] |
[
3.93513148,
0,
2.4095730856029933e-16,
-2.4095730856029933e-16,
3.93513148,
2.4095730856029933e-16,
0,
0,
10.22770366
] |
[
38,
38,
38,
29
] |
[
1,
1,
1
] |
alex<agm003164120>
|
Sr3Cu
|
P4/mmm
|
Cu-Sr
| 4
|
# generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93513148
_cell_length_b 3.93513148
_cell_length_c 10.22770366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Cu
_chemical_formula_sum 'Sr3 Cu1'
_cell_volume 158.37864820
_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 0.50000000 0.50000000 0.17786991 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Sr Sr2 1 0.50000000 0.50000000 0.82213009 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
| 0.075438
| null | null | 0.00098
| 2,707.974118
| 20.507334
|
[
4.827209385284068,
3.5858494870989834,
7.427621885172938,
3.053619150972208,
2.268353782143834,
4.698600500713448,
0,
0,
0,
0,
0,
3.34570289,
4.823435716069736,
5.854203269242818,
4.07611245441479,
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1.3587041514715967,
3.318237589636066,
5.098626953234,
5.105768607452682,
6.0029217865940225,
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2.889533094343806,
1.0777559462676671,
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4.690054067740006,
5.586569850034741,
4.149933643330216,
4.716268762195072,
3.8482156299682333,
0.8006014031467937,
2.8895330943438053,
2.0411228457518553,
4.149933643330216,
7.020453778433705
] |
[
6.114785640373079,
0,
2.7174083029431935,
1.7660428958831964,
5.854203269242818,
2.7174083029431935,
0,
0,
6.69140578
] |
[
38,
38,
65,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004493396>
|
Sr2Tb(IrO4)3
|
R-3m
|
Ir-O-Sr-Tb
| 18
|
# generated using pymatgen
data_Sr2Tb(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69140578
_cell_length_b 6.69140578
_cell_length_c 6.69140578
_cell_angle_alpha 66.03965656
_cell_angle_beta 66.03965656
_cell_angle_gamma 66.03965656
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Tb(IrO4)3
_chemical_formula_sum 'Sr2 Tb1 Ir3 O12'
_cell_volume 239.53357795
_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 0.38747438 0.38747438 0.38747438 1
Sr Sr1 1 0.61252562 0.61252562 0.61252562 1
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 1.00000000 1.00000000 0.50000000 1
Ir Ir4 1 1.00000000 0.50000000 0.00000000 1
Ir Ir5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.12906561 0.70888103 0.70888103 1
O O7 1 0.58983220 0.13675668 0.13675668 1
O O8 1 0.13675668 0.13675668 0.58983220 1
O O9 1 0.70888103 0.70888103 0.12906561 1
O O10 1 0.13675668 0.58983220 0.13675668 1
O O11 1 0.70888103 0.12906561 0.70888103 1
O O12 1 0.87093439 0.29111897 0.29111897 1
O O13 1 0.41016780 0.86324332 0.86324332 1
O O14 1 0.86324332 0.86324332 0.41016780 1
O O15 1 0.29111897 0.29111897 0.87093439 1
O O16 1 0.86324332 0.41016780 0.86324332 1
O O17 1 0.29111897 0.87093439 0.29111897 1
| 0.063406
| null | null | 0.000015
| 5,768.821455
| 132.585968
|
[
0,
0,
0,
0,
0,
5.16683438,
2.808807465,
1.6216657460195802,
2.5834171900000014,
-8.74027329400562e-16,
3.2433314920391605,
7.7502515700000005,
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3.2433314920391605,
2.583417190000001,
2.808807465,
1.6216657460195802,
7.750251570000001,
0.7511648294514308,
4.64323159315885,
1.4896286294034677,
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6.656463009403468,
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8.844040130596536,
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1.8928536653949435,
3.677205750596534,
1.2208760280323023,
1.671087923195107,
6.656463009403467,
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3.1939093148636335,
1.4896286294034666,
3.559972294451433,
0.22176564489989065,
6.656463009403468,
2.057642635548568,
0.22176564489989048,
8.844040130596534
] |
[
5.617614930000001,
0,
1.591340794896152e-15,
-2.808807465000002,
4.8649972380587405,
3.4397970714334413e-16,
0,
0,
10.33366876
] |
[
38,
38,
65,
65,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005080244>
|
SrTbIrO6
|
P-31c
|
Ir-O-Sr-Tb
| 18
|
# generated using pymatgen
data_SrTbIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61761493
_cell_length_b 5.61761493
_cell_length_c 10.33366876
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTbIrO6
_chemical_formula_sum 'Sr2 Tb2 Ir2 O12'
_cell_volume 282.41587201
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Tb Tb2 1 0.33333333 0.66666667 0.75000000 1
Tb Tb3 1 0.66666667 0.33333333 0.25000000 1
Ir Ir4 1 0.66666667 0.33333333 0.75000000 1
Ir Ir5 1 0.33333333 0.66666667 0.25000000 1
O O6 1 0.38907599 0.34349207 0.85584707 1
O O7 1 0.65650793 0.04558393 0.85584707 1
O O8 1 0.04558393 0.65650793 0.35584707 1
O O9 1 0.34349207 0.95441607 0.14415293 1
O O10 1 0.65650793 0.61092401 0.64415293 1
O O11 1 0.38907599 0.04558393 0.64415293 1
O O12 1 0.04558393 0.38907599 0.14415293 1
O O13 1 0.95441607 0.34349207 0.64415293 1
O O14 1 0.61092401 0.95441607 0.35584707 1
O O15 1 0.95441607 0.61092401 0.85584707 1
O O16 1 0.34349207 0.38907599 0.35584707 1
O O17 1 0.61092401 0.65650793 0.14415293 1
| 0
| null | null | 0.014114
| 4,773.557207
| 109.777672
|
[
0,
0,
0,
2.4145884510077686,
0.8284316547017164,
1.8440148213695324,
0.5829625516493039,
2.4852949641051496,
1.8440148218349104,
1.073150236910256,
1.1863439530724273,
3.3945661466835593,
1.9244007657468172,
2.127382665734439,
0.2934634965208839,
1.4987755013285362,
1.6568633094034328,
4.740894986834911
] |
[
3.330401400687001,
0,
-1.0528653440958458,
-0.3328503980299285,
3.3137266188068657,
-1.0528653431650896,
0,
0,
5.793760330465378
] |
[
69,
28,
28,
5,
5,
6
] |
[
1,
1,
1
] |
mp-6754
|
TmNi2B2C
|
I4/mmm
|
B-C-Ni-Tm
| 6
|
# generated using pymatgen
data_TmNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49286400
_cell_length_b 3.49286400
_cell_length_c 5.79376033
_cell_angle_alpha 107.54370772
_cell_angle_beta 107.54370772
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNi2B2C
_chemical_formula_sum 'Tm1 Ni2 B2 C1'
_cell_volume 63.94016945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
B B3 1 0.35800900 0.35800900 0.71601800 1
B B4 1 0.64199100 0.64199100 0.28398200 1
C C5 1 0.50000000 0.50000000 0.00000000 1
| 0
| 0
| null | -0.000044
| 2,341.04365
| 174.886627
|
[
-1.2527288687369013e-16,
2.0458615,
7.873913614770001,
2.0458615,
0,
1.2285083852300003,
2.0458615,
2.0458615,
4.551211,
0,
0,
4.551211,
-1.2527288687369013e-16,
2.0458615,
2.7940703546980004,
2.0458615,
0,
6.308351645302,
0,
0,
0,
2.0458615,
2.0458615,
2.5054577374738026e-16
] |
[
4.091723,
0,
2.5054577374738026e-16,
-2.5054577374738026e-16,
4.091723,
2.5054577374738026e-16,
0,
0,
9.102422
] |
[
57,
57,
47,
47,
16,
16,
8,
8
] |
[
1,
1,
1
] |
mp-6625
|
LaAgSO
|
P4/nmm
|
Ag-La-O-S
| 8
|
# generated using pymatgen
data_LaAgSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09172300
_cell_length_b 4.09172300
_cell_length_c 9.10242200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAgSO
_chemical_formula_sum 'La2 Ag2 S2 O2'
_cell_volume 152.39454329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.86503500 1
La La1 1 0.50000000 0.00000000 0.13496500 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.50000000 1
S S4 1 0.00000000 0.50000000 0.30695900 1
S S5 1 0.50000000 0.00000000 0.69304100 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.50000000 0.50000000 0.00000000 1
| 0.002628
| 1.3631
| null | 0
| 2,108.571451
| 67.637802
|
[
0,
0,
3.88703772,
0,
0,
0,
2.62721105,
1.516821006935459,
5.382999558585253,
-7.953325331655489e-16,
3.0336420138709177,
2.391075881414749,
1.4031667030686217,
0.8101187040710085,
5.847567734137054,
2.6272110499999997,
2.9302257036736212,
5.847567734137055,
3.851255396931379,
0.8101187040710084,
5.847567734137055,
-1.2240443469313795,
3.7403443167353694,
1.9265077058629474,
-7.953325331655489e-16,
3.0336420138709177,
3.8954715812225937,
2.62721105,
1.516821006935459,
3.878603858777408,
1.2240443469313775,
3.7403443167353694,
1.9265077058629474,
-7.138912091639185e-16,
1.6202373171327562,
1.9265077058629465
] |
[
5.254422100000001,
0,
1.4884566396105594e-15,
-2.627211050000002,
4.550463020806378,
3.217405603067057e-16,
0,
0,
7.77407544
] |
[
57,
47,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004877602>
|
LaAg(SO4)2
|
P-3m1
|
Ag-La-O-S
| 12
|
# generated using pymatgen
data_LaAg(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25442210
_cell_length_b 5.25442210
_cell_length_c 7.77407544
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAg(SO4)2
_chemical_formula_sum 'La1 Ag1 S2 O8'
_cell_volume 185.87855936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.33333333 0.66666667 0.30757045 1
S S3 1 0.66666667 0.33333333 0.69242955 1
O O4 1 0.64394011 0.82197006 0.24781181 1
O O5 1 0.17802994 0.82197006 0.24781181 1
O O6 1 0.17802994 0.35605989 0.24781181 1
O O7 1 0.82197006 0.64394011 0.75218819 1
O O8 1 0.66666667 0.33333333 0.49891513 1
O O9 1 0.33333333 0.66666667 0.50108487 1
O O10 1 0.35605989 0.17802994 0.75218819 1
O O11 1 0.82197006 0.17802994 0.75218819 1
| 0.027456
| null | null | 0
| 1,617.115207
| 48.638096
|
[
2.43639803128496,
1.94839775,
2.9617746955635864,
0.418783614310845,
5.84519325,
6.219813849274747,
3.344587720148915,
5.84519325,
1.1912669841158954,
2.147711022772491,
1.94839775,
7.204860082933579,
0.5845153057529945,
5.84519325,
1.9642438824787785,
4.903584293527394,
1.94839775,
6.433133893374286,
2.8338456046381117,
3.8967955,
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2.833845604638112,
0,
-0.8440567765086571,
1.4093149420753297,
5.84519325,
-0.35948010880457854,
3.5261938212771073,
3.940509751919,
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0.20629047884538992,
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5.74335291110209,
1.3763310804558857,
1.94839775,
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2.5192336870844323,
5.84519325,
3.476853924781456,
3.5261938212771073,
7.749876748081,
6.8388932987236775,
4.6986605947690805,
0.043714251919000004,
0.74334605005588,
4.6986605947690805,
3.853081248081,
0.7433460500558802
] |
[
5.489076654924966,
0,
-1.6349134687443723,
-4.77219813600681e-16,
7.793591,
4.77219813600681e-16,
0,
0,
10.03200023
] |
[
19,
19,
41,
41,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-6599
|
KNb(CuSe2)2
|
Ama2
|
Cu-K-Nb-Se
| 16
|
# generated using pymatgen
data_KNb(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72738200
_cell_length_b 7.79359100
_cell_length_c 10.03200023
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.58608603
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNb(CuSe2)2
_chemical_formula_sum 'K2 Nb2 Cu4 Se8'
_cell_volume 429.16514166
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.44386300 0.25000000 0.36756900 1
K K1 1 0.07629400 0.75000000 0.63243100 1
Nb Nb2 1 0.60931700 0.75000000 0.21804700 1
Nb Nb3 1 0.39127000 0.25000000 0.78195300 1
Cu Cu4 1 0.10648700 0.75000000 0.21315200 1
Cu Cu5 1 0.89333500 0.25000000 0.78684800 1
Cu Cu6 1 0.51627000 0.50000000 0.00000000 1
Cu Cu7 1 0.51627000 0.00000000 0.00000000 1
Se Se8 1 0.25674900 0.75000000 0.00600900 1
Se Se9 1 0.64240200 0.50560900 0.78640000 1
Se Se10 1 0.03758200 0.25000000 0.57862800 1
Se Se11 1 0.25074000 0.25000000 0.99399100 1
Se Se12 1 0.45895400 0.75000000 0.42137200 1
Se Se13 1 0.64240200 0.99439100 0.78640000 1
Se Se14 1 0.85600200 0.00560900 0.21360000 1
Se Se15 1 0.85600200 0.49439100 0.21360000 1
| 0
| 1.4228
| null | 0.000005
| 3,287.001803
| 20.494993
|
[
2.231580140157828,
4.29030248795989,
2.9464389900000003,
-0.0014219474971707915,
4.38314901074909,
8.83931697,
0,
0,
0,
0,
0,
5.89287798,
0.004582527889467213,
8.050792655395586,
2.9464389900000003,
2.2255756647711893,
0.6226588433133938,
8.83931697,
0.0027634796842575197,
6.612902575134197,
0.7006517596387193,
2.2273947129763996,
2.0605489235747827,
11.08510420036128,
2.2273947129763996,
2.0605489235747827,
6.593529739638719,
0.0027634796842575197,
6.612902575134197,
5.192226220361281,
0.0016887186384385907,
1.0403706195354336,
2.94643899,
2.2284694740222184,
7.633080879173546,
8.83931697
] |
[
4.45573252,
0,
2.728349284237385e-16,
-2.2255743273393427,
8.67345149870898,
5.483011305108315e-16,
0,
0,
11.78575596
] |
[
55,
55,
65,
65,
30,
30,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] |
mp-638078
|
CsTbZnTe3
|
Cmcm
|
Cs-Tb-Te-Zn
| 12
|
# generated using pymatgen
data_CsTbZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45573252
_cell_length_b 8.95443700
_cell_length_c 11.78575596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.39138841
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTbZnTe3
_chemical_formula_sum 'Cs2 Tb2 Zn2 Te6'
_cell_volume 455.47915936
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.74790290 0.49464766 0.25000000 1
Cs Cs1 1 0.25209710 0.50535234 0.75000000 1
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
Tb Tb3 1 0.00000000 0.00000000 0.50000000 1
Zn Zn4 1 0.46465648 0.92821095 0.25000000 1
Zn Zn5 1 0.53534352 0.07178905 0.75000000 1
Te Te6 1 0.38144320 0.76243034 0.05944903 1
Te Te7 1 0.61855680 0.23756966 0.94055097 1
Te Te8 1 0.61855680 0.23756966 0.55944903 1
Te Te9 1 0.38144320 0.76243034 0.44055097 1
Te Te10 1 0.06029173 0.11994886 0.25000000 1
Te Te11 1 0.93970827 0.88005114 0.75000000 1
| 0
| 1.3573
| null | null | 4,445.839789
| 17.6243
|
[
3.3417745575,
2.084476010945692,
1.8482323977719988,
1.1139248524999996,
7.525753627757113,
5.227843945162119,
3.3417745574999995,
6.445445418337769,
-1.0984037863304077,
1.1139248524999998,
3.1647842203650356,
8.174480129264525,
3.3417745575,
0.8002057655054133,
6.354875979885376,
1.1139248524999996,
8.810023873197391,
0.7212003630487414,
1.1139248524999996,
8.481737275511747,
-1.9002189810892278,
3.3417745575,
1.1284923631910577,
8.976295324023345,
3.3417745574999995,
7.705458675351591,
1.8933991348070218,
1.1139248524999998,
1.9047709633512144,
5.182677208127096,
1.1139248524999998,
4.5686753966756575,
-0.06174179124390378,
3.3417745574999995,
5.041554242027147,
7.137818134178022
] |
[
4.45569941,
0,
2.7283290102096253e-16,
-5.884568483054207e-16,
9.610229638702805,
-3.8786652770658825,
0,
0,
10.95474162
] |
[
55,
55,
65,
65,
30,
30,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm005026570>
|
CsTbZnTe3
|
P2_1/m
|
Cs-Tb-Te-Zn
| 12
|
# generated using pymatgen
data_CsTbZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45569941
_cell_length_b 10.36342405
_cell_length_c 10.95474162
_cell_angle_alpha 111.97888295
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTbZnTe3
_chemical_formula_sum 'Cs2 Tb2 Zn2 Te6'
_cell_volume 469.08526254
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.21690179 0.24551212 1
Cs Cs1 1 0.25000000 0.78309821 0.75448788 1
Tb Tb2 1 0.75000000 0.67068589 0.13719742 1
Tb Tb3 1 0.25000000 0.32931411 0.86280258 1
Zn Zn4 1 0.75000000 0.08326604 0.60958417 1
Zn Zn5 1 0.25000000 0.91673396 0.39041583 1
Te Te6 1 0.25000000 0.88257384 0.13902560 1
Te Te7 1 0.75000000 0.11742616 0.86097440 1
Te Te8 1 0.75000000 0.80179756 0.45672492 1
Te Te9 1 0.25000000 0.19820244 0.54327508 1
Te Te10 1 0.25000000 0.47539711 0.16268430 1
Te Te11 1 0.75000000 0.52460289 0.83731570 1
| 0.019556
| null | null | 0.000007
| 4,445.839789
| 21.414728
|
[
4.275394778926376,
0.8342214253605481,
0.43993339726873193,
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4.287409113069408,
4.120578385801764,
4.120541863028486,
0.9293249828286541,
4.10091514354362,
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4.192305555601302,
0.45959663952687635,
1.765109027570938,
2.560815269214978,
2.280255891535248,
1.765109027570938,
2.560815269214978,
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1.1043440844282413,
3.0206198940636044,
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0.46295910213365166,
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3.0861870082165845,
1.63383499040931,
3.732823920654476,
2.0354435302133718,
2.9266767926611865,
0.5845262879423746,
4.221980282940966,
-0.715372512763158,
2.9456917671995013,
0.8996502554889909,
5.275884295833654
] |
[
5.471563848960299,
0,
-1.3400069182178704,
-1.941345793818423,
5.121630538429956,
-1.3636431587116329,
0,
0,
7.26416186
] |
[
20,
20,
14,
14,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-644103
|
CaSiSnO5
|
P-1
|
Ca-O-Si-Sn
| 16
|
# generated using pymatgen
data_CaSiSnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63326100
_cell_length_b 5.64441720
_cell_length_c 7.26416186
_cell_angle_alpha 103.98049041
_cell_angle_beta 103.76110221
_cell_angle_gamma 106.05738856
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSiSnO5
_chemical_formula_sum 'Ca2 Si2 Sn2 O10'
_cell_volume 203.56599419
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.83917600 0.16288200 0.24594000 1
Ca Ca1 1 0.16082400 0.83711800 0.75406000 1
Si Si2 1 0.81746300 0.18145100 0.74939900 1
Si Si3 1 0.18253700 0.81854900 0.25060100 1
Sn Sn4 1 0.50000000 0.50000000 0.50000000 1
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.41109000 0.58977700 0.75062500 1
O O7 1 0.58891000 0.41022300 0.24937500 1
O O8 1 0.10587900 0.24184800 0.91289200 1
O O9 1 0.89412100 0.75815200 0.08710800 1
O O10 1 0.75977100 0.89242900 0.58862400 1
O O11 1 0.24022900 0.10757100 0.41137600 1
O O12 1 0.17677000 0.60257900 0.37064300 1
O O13 1 0.82323000 0.39742100 0.62935700 1
O O14 1 0.39931200 0.82434300 0.12992800 1
O O15 1 0.60068800 0.17565700 0.87007200 1
| 0.008614
| 3.2022
| null | -0.000002
| 1,192.102537
| 119.538475
|
[
4.264944740477901,
0.8340755821264496,
0.4550725497003425,
-0.722011858161258,
4.2853394956180795,
4.088360734700343,
4.131362903951087,
0.926521979600361,
4.088360734700342,
-0.5884300216344417,
4.19289309814417,
0.4550725497003431,
1.771466441158322,
2.559707538872265,
2.2717166422003423,
1.771466441158322,
2.559707538872265,
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2.439664209972212,
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2.1060608105880885,
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3.0133542671564415,
4.088360734700343,
1.1032686723444323,
0.5574326301552911,
2.5107480741558557,
3.4099411835041527,
3.890494368916878,
-1.6006029747551709
] |
[
5.4701550148324785,
0,
-1.3615715427996575,
-1.9272221325158345,
5.11941507774453,
-1.3615715427996575,
0,
0,
7.26657637
] |
[
20,
20,
14,
14,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6809
|
CaSiSnO5
|
C2/c
|
Ca-O-Si-Sn
| 16
|
# generated using pymatgen
data_CaSiSnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63706244
_cell_length_b 5.63706244
_cell_length_c 7.26657637
_cell_angle_alpha 103.97740291
_cell_angle_beta 103.97740291
_cell_angle_gamma 105.86788517
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSiSnO5
_chemical_formula_sum 'Ca2 Si2 Sn2 O10'
_cell_volume 203.49316119
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.83707600 0.16292400 0.75000000 1
Ca Ca1 1 0.16292400 0.83707600 0.25000000 1
Si Si2 1 0.81901800 0.18098200 0.25000000 1
Si Si3 1 0.18098200 0.81901800 0.75000000 1
Sn Sn4 1 0.50000000 0.50000000 0.50000000 1
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.39503200 0.82281800 0.62802600 1
O O7 1 0.17718200 0.60496800 0.87197400 1
O O8 1 0.60496800 0.17718200 0.37197400 1
O O9 1 0.82281800 0.39503200 0.12802600 1
O O10 1 0.75994900 0.89111400 0.08909800 1
O O11 1 0.10888600 0.24005100 0.41090200 1
O O12 1 0.58861300 0.41138700 0.75000000 1
O O13 1 0.41138700 0.58861300 0.25000000 1
O O14 1 0.89111400 0.75994900 0.58909800 1
O O15 1 0.24005100 0.10888600 0.91090200 1
| 0.008415
| 3.2313
| null | -0.000002
| 1,192.102537
| 121.787704
|
[
0,
0,
0,
1.6243878099999998,
2.853963878194968,
-4.831982799065789e-16,
1.62438781,
1.4269819390974843,
2.47160522
] |
[
3.24877562,
0,
1.989301332090479e-16,
-2.621323296235226e-16,
4.280945817292452,
-2.471605220000001,
0,
0,
4.94321044
] |
[
12,
48,
48
] |
[
1,
1,
1
] |
alex<agm002220243>
|
MgCd2
|
P6/mmm
|
Cd-Mg
| 3
|
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24877562
_cell_length_b 4.94321044
_cell_length_c 4.94321044
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg1 Cd2'
_cell_volume 68.74934232
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.33333333 0.66666667 1
Cd Cd2 1 0.50000000 0.66666667 0.33333333 1
| 0.084867
| null | null | -0
| 1,221.951454
| 45.660339
|
[
7.160389385154938e-10,
3.7039783188625965,
5.095308643496043,
2.098127581409385,
2.2145544647879167,
1.816727726983509,
2.098127560181115,
0.936886761739825,
7.686506526844567,
2.0981275612449344,
6.439888086357449,
2.604586916297359,
9.326126694761648e-10,
4.824285854591835,
-0.6519533743709358,
2.103534100052044e-8,
0.27967338800874647,
0.5403570810781052
] |
[
4.19625512,
0,
2.569465200556846e-16,
-2.0981275586661714,
6.899725095129951,
-1.398836842061065,
0,
0,
9.6100455
] |
[
38,
38,
38,
38,
38,
29
] |
[
1,
1,
1
] |
alex<agm003197226>
|
Sr5Cu
|
Cm
|
Cu-Sr
| 6
|
# generated using pymatgen
data_Sr5Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19625512
_cell_length_b 7.34609353
_cell_length_c 9.61004550
_cell_angle_alpha 100.97724597
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.59539430
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Cu
_chemical_formula_sum 'Sr5 Cu1'
_cell_volume 278.23971204
_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 0.26841492 0.53682984 0.60834738 1
Sr Sr1 1 0.66048136 0.32096271 0.23576394 1
Sr Sr2 1 0.56789305 0.13578610 0.81960581 1
Sr Sr3 1 0.96667715 0.93335430 0.40688645 1
Sr Sr4 1 0.34959986 0.69919972 0.03393459 1
Cu Cu5 1 0.02026700 0.04053399 0.06212848 1
| 0.059329
| null | null | 0.000101
| 2,809.987521
| 14.413845
|
[
1.1371732663748324,
1.4735962627116796,
2.2585471266521404,
3.4115197991244983,
4.420788788135039,
-0.8094862496282174,
3.838511397123442,
1.0260356058008884,
-2.602121827550742,
3.991487453094915,
3.9732281312242472,
-4.60205006435746,
0.557205612404416,
1.921156919622471,
-1.5340166882032555,
0.7101816683758888,
4.868349445045831,
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4.183893661586807,
1.4735962627116794,
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0.364799403912524,
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2.5354766466548786,
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1.349618718400006,
0.08374742280243018,
4.873490918412865,
2.013216418844451,
4.273953762133397,
1.805457541957323,
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3.0309399482257895,
3.986464176400791,
4.070581168632152,
1.326761236710037,
2.6924842839693968,
5.256439096887025,
2.863445102620929,
-2.53740329937687,
0.47811189686717764,
4.567623814136682,
-1.2434234069454746,
3.199074347099324,
5.8106376280442875,
-3.4244300413889426,
2.2743465327496657,
2.9471925254233593,
-3.0680333762803573,
0,
0,
0
] |
[
6.093440790423948,
0,
-3.068033375864997,
-1.5447477249246166,
5.894385050846719,
-3.068033376695719,
0,
0,
7.585127629584639
] |
[
56,
56,
60,
60,
60,
60,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6468
|
BaNd2ZnO5
|
I4/mcm
|
Ba-Nd-O-Zn
| 18
|
# generated using pymatgen
data_BaNd2ZnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82223200
_cell_length_b 6.82223200
_cell_length_c 7.58512763
_cell_angle_alpha 116.72514918
_cell_angle_beta 116.72514918
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNd2ZnO5
_chemical_formula_sum 'Ba2 Nd4 Zn2 O10'
_cell_volume 272.43568367
_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 1 0.25000000 0.25000000 0.50000000 1
Ba Ba1 1 0.75000000 0.75000000 0.50000000 1
Nd Nd2 1 0.17407000 0.32593000 0.00000000 1
Nd Nd3 1 0.67407000 0.17407000 0.00000000 1
Nd Nd4 1 0.32593000 0.82593000 0.00000000 1
Nd Nd5 1 0.82593000 0.67407000 0.00000000 1
Zn Zn6 1 0.25000000 0.75000000 0.50000000 1
Zn Zn7 1 0.75000000 0.25000000 0.50000000 1
O O8 1 0.27491100 0.77491100 0.26070300 1
O O9 1 0.01420800 0.51420800 0.73929700 1
O O10 1 0.72508900 0.22508900 0.73929700 1
O O11 1 0.51420800 0.72508900 0.73929700 1
O O12 1 0.22508900 0.01420800 0.73929700 1
O O13 1 0.48579200 0.27491100 0.26070300 1
O O14 1 0.77491100 0.98579200 0.26070300 1
O O15 1 0.98579200 0.48579200 0.26070300 1
O O16 1 0.50000000 0.50000000 0.00000000 1
O O17 1 0.00000000 0.00000000 0.00000000 1
| 0.01254
| 3.056
| null | -0.000004
| 2,406.140048
| 103.694603
|
[
1.8672219999999997,
1.867222,
7.5070825,
1.8672219999999997,
1.867222,
11.14495462284,
1.8672219999999997,
1.867222,
3.86921037716,
0,
0,
13.195484179385,
0,
0,
1.818680820615,
0,
0,
5.24964273559,
0,
0,
9.76452226441,
1.867222,
0,
12.51184420444,
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1.867222,
12.51184420444,
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1.867222,
2.50232079556,
0,
0,
0,
1.867222,
0,
2.50232079556
] |
[
3.734444,
0,
2.286687445597519e-16,
-2.286687445597519e-16,
3.734444,
2.286687445597519e-16,
0,
0,
15.014165
] |
[
19,
39,
39,
22,
22,
16,
16,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6847
|
KY2Ti2S2O5
|
P4/mmm
|
K-O-S-Ti-Y
| 12
|
# generated using pymatgen
data_KY2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73444400
_cell_length_b 3.73444400
_cell_length_c 15.01416500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KY2Ti2S2O5
_chemical_formula_sum 'K1 Y2 Ti2 S2 O5'
_cell_volume 209.38862595
_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 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.50000000 0.50000000 0.74229600 1
Y Y2 1 0.50000000 0.50000000 0.25770400 1
Ti Ti3 1 0.00000000 0.00000000 0.87886900 1
Ti Ti4 1 0.00000000 0.00000000 0.12113100 1
S S5 1 0.00000000 0.00000000 0.34964600 1
S S6 1 0.00000000 0.00000000 0.65035400 1
O O7 1 0.50000000 0.00000000 0.83333600 1
O O8 1 0.00000000 0.50000000 0.83333600 1
O O9 1 0.00000000 0.50000000 0.16666400 1
O O10 1 0.00000000 0.00000000 0.00000000 1
O O11 1 0.50000000 0.00000000 0.16666400 1
| 0.034
| 0
| null | null | 2,191.735202
| 96.119217
|
[
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1.4321713229408748,
2.2466078033944017,
5.680060020195603,
3.4753148711039374,
11.22515531604278,
6.9679384060275895,
4.263296492872278,
6.921254838668744,
0.8935744113647296,
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5.100218360110316,
1.5336707200643018,
3.093873660681759,
3.687309115860458,
3.842931782178976,
3.093873660681759,
6.280893670322344,
3.842931782178976,
3.8699653719778095
] |
[
5.530778926356921,
0,
1.6550035642262129,
2.517771827934662,
4.924463478866745,
1.6550035642262129,
0,
0,
10.06902735
] |
[
56,
56,
56,
57,
30,
75,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-684996
|
Ba3LaZnReWO12
|
R3m
|
Ba-La-O-Re-W-Zn
| 19
|
# generated using pymatgen
data_Ba3LaZnReWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77308863
_cell_length_b 5.77308863
_cell_length_c 10.06902735
_cell_angle_alpha 73.34096754
_cell_angle_beta 73.34096754
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3LaZnReWO12
_chemical_formula_sum 'Ba3 La1 Zn1 Re1 W1 O12'
_cell_volume 274.24122555
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.70917211 0.70917211 0.87248367 1
Ba Ba1 1 0.29427543 0.29427543 0.11717372 1
Ba Ba2 1 0.13426173 0.13426173 0.59721482 1
La La3 1 0.88897698 0.88897698 0.33306906 1
Zn Zn4 1 0.00526717 0.00526717 0.98419850 1
Re Re5 1 0.41959899 0.41959899 0.74120303 1
W W6 1 0.57698923 0.57698923 0.26903232 1
O O7 1 0.78501789 0.78501789 0.14433639 1
O O8 1 0.78501789 0.28562782 0.14433639 1
O O9 1 0.28562782 0.78501789 0.14433639 1
O O10 1 0.86806565 0.38089943 0.37013550 1
O O11 1 0.38089943 0.86806565 0.37013550 1
O O12 1 0.38089943 0.38089943 0.37013550 1
O O13 1 0.60976545 0.60976545 0.64187909 1
O O14 1 0.60976545 0.13859000 0.64187909 1
O O15 1 0.13859000 0.60976545 0.64187909 1
O O16 1 0.68856085 0.21962427 0.87219062 1
O O17 1 0.21962427 0.68856085 0.87219062 1
O O18 1 0.21962427 0.21962427 0.87219062 1
| 0.053611
| 2.0438
| null | null | 2,548.87716
| 96.227135
|
[
1.9391139999999998,
1.939114,
2.6495157241860006,
1.9391139999999998,
1.939114,
10.160845275814001,
1.9391139999999998,
1.939114,
6.4051805,
0,
0,
0,
0,
0,
4.801643561825,
0,
0,
8.008717438175001,
0,
0,
2.108777576015,
-1.1873648766409103e-16,
1.939114,
4.965859579484,
1.939114,
0,
4.965859579484,
1.939114,
0,
7.844501420516001,
1.9391139999999998,
1.939114,
2.3747297532818206e-16,
-1.1873648766409103e-16,
1.939114,
7.844501420516001,
0,
0,
10.701583423985001
] |
[
3.878228,
0,
2.3747297532818206e-16,
-2.3747297532818206e-16,
3.878228,
2.3747297532818206e-16,
0,
0,
12.810361
] |
[
56,
56,
39,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-654374
|
Ba2YTlCu2O7
|
P4/mmm
|
Ba-Cu-O-Tl-Y
| 13
|
# generated using pymatgen
data_Ba2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87822800
_cell_length_b 3.87822800
_cell_length_c 12.81036100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YTlCu2O7
_chemical_formula_sum 'Ba2 Y1 Tl1 Cu2 O7'
_cell_volume 192.67618718
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.20682600 1
Ba Ba1 1 0.50000000 0.50000000 0.79317400 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.37482500 1
Cu Cu5 1 0.00000000 0.00000000 0.62517500 1
O O6 1 0.00000000 0.00000000 0.16461500 1
O O7 1 0.00000000 0.50000000 0.38764400 1
O O8 1 0.50000000 0.00000000 0.38764400 1
O O9 1 0.50000000 0.00000000 0.61235600 1
O O10 1 0.50000000 0.50000000 0.00000000 1
O O11 1 0.00000000 0.50000000 0.61235600 1
O O12 1 0.00000000 0.00000000 0.83538500 1
| 0.01854
| 0
| null | null | 3,020.93341
| 89.634766
|
[
0,
0,
0,
1.9163030758080175,
1.3550308997124878,
3.3191342900000005
] |
[
2.874454613712026,
0,
1.6595671450000007,
0.9581515379040089,
2.7100617994249756,
1.6595671450000005,
0,
0,
3.31913429
] |
[
11,
9
] |
[
1,
1,
1
] |
mp-682
|
NaF
|
Fm-3m
|
F-Na
| 2
|
# generated using pymatgen
data_NaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31913429
_cell_length_b 3.31913429
_cell_length_c 3.31913429
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF
_chemical_formula_sum 'Na1 F1'
_cell_volume 25.85588902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.50000000 0.50000000 0.50000000 1
| 0
| 6.204
| 47.576783
| null | 952.470352
| 44.370991
|
[
0,
0,
0,
1.0487945515580734,
0.7416097394782172,
1.8165654499999997
] |
[
3.1463836546742208,
0,
1.8165654500000004,
1.0487945515580737,
2.9664389579128714,
1.8165654500000001,
0,
0,
3.6331308999999994
] |
[
11,
9
] |
[
1,
1,
1
] |
alex<agm004444934>
|
NaF
|
F-43m
|
F-Na
| 2
|
# generated using pymatgen
data_NaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63313090
_cell_length_b 3.63313090
_cell_length_c 3.63313090
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF
_chemical_formula_sum 'Na1 F1'
_cell_volume 33.91002738
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.75000000 0.75000000 0.75000000 1
| 0.086848
| null | null | 0
| 952.470352
| 36.194942
|
[
1.5737910475,
0,
3.147582095,
4.7213731425,
0,
3.1475820950000006,
-1.9273381688476352e-16,
3.147582095,
1.5737910475000003,
-1.9273381688476352e-16,
3.147582095,
4.7213731425,
3.147582095,
1.5737910475,
2.8910072532714527e-16,
3.1475820949999997,
4.7213731425,
4.818345422119087e-16,
1.5737910474999999,
3.147582095,
2.8910072532714527e-16,
4.7213731425,
3.147582095,
4.818345422119087e-16,
3.147582095,
0,
1.5737910475000003,
3.147582095,
0,
4.7213731425,
-9.636690844238176e-17,
1.5737910475,
3.147582095,
-2.8910072532714527e-16,
4.7213731425,
3.1475820950000006
] |
[
6.29516419,
0,
3.8546763376952703e-16,
-3.8546763376952703e-16,
6.29516419,
3.8546763376952703e-16,
0,
0,
6.29516419
] |
[
11,
11,
11,
11,
11,
11,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm004444931>
|
NaF
|
Pm-3n
|
F-Na
| 12
|
# generated using pymatgen
data_NaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29516419
_cell_length_b 6.29516419
_cell_length_c 6.29516419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF
_chemical_formula_sum 'Na6 F6'
_cell_volume 249.47164222
_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 1 0.25000000 0.00000000 0.50000000 1
Na Na1 1 0.75000000 0.00000000 0.50000000 1
Na Na2 1 0.00000000 0.50000000 0.25000000 1
Na Na3 1 0.00000000 0.50000000 0.75000000 1
Na Na4 1 0.50000000 0.25000000 0.00000000 1
Na Na5 1 0.50000000 0.75000000 0.00000000 1
F F6 1 0.25000000 0.50000000 0.00000000 1
F F7 1 0.75000000 0.50000000 0.00000000 1
F F8 1 0.50000000 0.00000000 0.25000000 1
F F9 1 0.50000000 0.00000000 0.75000000 1
F F10 1 0.00000000 0.25000000 0.50000000 1
F F11 1 0.00000000 0.75000000 0.50000000 1
| 0.094493
| null | null | 0.000008
| 952.470352
| 31.080976
|
[
1.9606004295863568,
1.1376196262851928,
1.1608104000000001,
-8.265925474765534e-10,
2.273330348526482,
3.4824312,
-8.290415903856033e-10,
2.2800655421277454,
1.1608104000000001,
1.9606004295888053,
1.1308844326839291,
3.4824312
] |
[
3.92120086,
0,
2.401043041006424e-16,
-1.9606004312402359,
3.410949974811675,
2.4090497327933775e-16,
0,
0,
4.6432416
] |
[
11,
11,
9,
9
] |
[
1,
1,
1
] |
alex<agm001416813>
|
NaF
|
P6_3/mmc
|
F-Na
| 4
|
# generated using pymatgen
data_NaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92120086
_cell_length_b 3.93427678
_cell_length_c 4.64324160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.89011734
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF
_chemical_formula_sum 'Na2 F2'
_cell_volume 62.10344903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66675994 0.33351988 0.25000000 1
Na Na1 1 0.33324006 0.66648012 0.75000000 1
F F2 1 0.33422735 0.66845470 0.25000000 1
F F3 1 0.66577265 0.33154530 0.75000000 1
| 0.035917
| null | null | 0.000001
| 952.470352
| 39.598969
|
[
1.9720778449396006,
3.619223079930938,
0.06622758851347868,
0.6908269531926381,
1.267828681128833,
3.8576956793351553,
2.236705415704156,
0.4157959350699724,
0.9898115235350551,
3.5261065536505702,
2.7821479377150835,
2.9341117443135785,
0.42619938242808303,
4.4712558259897985,
2.9341117443135785,
-0.8632017555183311,
2.1049038233446873,
0.9898115235350552,
1.3314523990661196,
2.4435258805298856,
1.9619616339243167,
-0.16336101747241213,
3.258034507373181,
-0.9908069110756834,
2.8262658156046516,
1.6290172536865901,
4.914730178924317,
-1.6629689882519545,
4.075155638056731,
1.9619616339243167,
4.325873786384193,
0.8118961230030401,
1.9619616339243167
] |
[
5.815892648681714,
0,
-0.9908069110756834,
-3.1529878505494753,
4.887051761059771,
-0.9908069110756834,
0,
0,
5.90553709
] |
[
11,
11,
11,
11,
11,
11,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003292743>
|
Na6F5
|
C2/m
|
F-Na
| 11
|
# generated using pymatgen
data_Na6F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89968691
_cell_length_b 5.89968691
_cell_length_c 5.90553709
_cell_angle_alpha 99.66820076
_cell_angle_beta 99.66820076
_cell_angle_gamma 119.90992005
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6F5
_chemical_formula_sum 'Na6 F5'
_cell_volume 167.85053217
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25942608 0.25942608 0.74028457 1
Na Na1 1 0.74057392 0.74057392 0.25971543 1
Na Na2 1 0.91491886 0.56928964 0.74585524 1
Na Na3 1 0.43071036 0.08508114 0.25414476 1
Na Na4 1 0.08508114 0.43071036 0.25414476 1
Na Na5 1 0.56928964 0.91491886 0.74585524 1
F F6 1 0.50000000 0.50000000 0.50000000 1
F F7 1 0.33330021 0.66669979 0.00000000 1
F F8 1 0.66669979 0.33330021 0.00000000 1
F F9 1 0.16613209 0.83386791 0.50000000 1
F F10 1 0.83386791 0.16613209 0.50000000 1
| 0.084679
| null | null | 0.005129
| 907.812469
| 30.167835
|
[
1.846341264088927,
1.0815387109420516,
10.485909812309691,
0.5929533149262458,
0.3473366361611362,
7.475154653898428,
4.357863708727547,
2.552723263932498,
4.991938990591235,
3.104475759564866,
1.8185211891515827,
1.981183832179971,
3.693530306084985,
2.1635740281413955,
9.482693688648215,
1.2572867175688085,
0.7364858719522395,
2.9843999558414467,
0,
0,
0
] |
[
3.3247983583864156,
0,
0.49184931224483164,
1.6260186652673776,
2.9000599000936345,
0.4918493122448317,
0,
0,
11.48339502
] |
[
11,
11,
11,
11,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003289809>
|
Na4F3
|
R-3m
|
F-Na
| 7
|
# generated using pymatgen
data_Na4F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36098198
_cell_length_b 3.36098198
_cell_length_c 11.48339502
_cell_angle_alpha 81.58506137
_cell_angle_beta 81.58506137
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4F3
_chemical_formula_sum 'Na4 F3'
_cell_volume 110.72420873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.62706332 0.62706332 0.11881003 1
Na Na1 1 0.88023122 0.88023122 0.35930635 1
Na Na2 1 0.11976878 0.11976878 0.64069365 1
Na Na3 1 0.37293668 0.37293668 0.88118997 1
F F4 1 0.25395540 0.25395540 0.23813379 1
F F5 1 0.74604460 0.74604460 0.76186621 1
F F6 1 0.00000000 0.00000000 0.00000000 1
| 0.044302
| null | null | 0.000078
| 882.635578
| 32.556187
|
[
1.0687129613167843,
0.6570450952093401,
5.678459001232724,
0,
0,
0,
6.445222392039434,
3.9625249374772524,
6.583868497225233,
4.330700669580797,
4.219238601806676,
4.266563133610477,
3.204527670792532,
1.9701447112259103,
3.4979306578760037,
1.7941378822478562,
2.6597589300581994,
7.99576436484748,
3.18323468377542,
0.4003314308799158,
7.9957643648474805,
5.719797471108361,
1.959811102628393,
4.266563133610478,
4.309407682563686,
2.649425321460682,
8.764396840581954,
2.4846989756467024,
1.5275937825333623,
1.114269802790326,
5.029236377709515,
3.0919762501532304,
11.148057695667632,
3.7569676766781086,
2.3097850163432962,
6.131163749228979
] |
[
5.177024297032446,
0,
1.5893751942289789,
2.3369110563237716,
4.6195700326865925,
1.5893751942289789,
0,
0,
9.08357711
] |
[
38,
38,
38,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] |
alex<agm002268292>
|
SrCu3
|
R-3m
|
Cu-Sr
| 12
|
# generated using pymatgen
data_SrCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41550497
_cell_length_b 5.41550497
_cell_length_c 9.08357711
_cell_angle_alpha 72.93322316
_cell_angle_beta 72.93322316
_cell_angle_gamma 60.08904037
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu3
_chemical_formula_sum 'Sr3 Cu9'
_cell_volume 217.23943580
_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
Sr Sr0 1 0.85776921 0.85776921 0.42463825 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 0.14223079 0.14223079 0.57536175 1
Cu Cu3 1 0.08665989 0.57575898 0.76433900 1
Cu Cu4 1 0.57352206 0.57352206 0.76416078 1
Cu Cu5 1 0.42424102 0.91334011 0.23566100 1
Cu Cu6 1 0.91334011 0.42424102 0.23566100 1
Cu Cu7 1 0.57575898 0.08665989 0.76433900 1
Cu Cu8 1 0.42647794 0.42647794 0.23583922 1
Cu Cu9 1 0.66932122 0.66932122 0.99305070 1
Cu Cu10 1 0.33067878 0.33067878 0.00694930 1
Cu Cu11 1 0.50000000 0.50000000 0.50000000 1
| 0.066279
| null | null | 0.000002
| 1,972.331433
| 69.60994
|
[
0.8067642329544862,
1.2971870214973265,
2.6955539588119044,
1.5895997563196194,
2.555899204607333,
0.022078195611620027,
0,
0,
0,
2.3993329415926925,
0.28319197371795357,
2.7275519932405583,
0.2671002271618894,
1.5268402850418306,
0.8924330444353017,
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3.569894252386705,
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1.3382054029832495,
0.8672760745358913,
4.471200697352165,
2.1292637621122164,
2.326245941062828,
1.8251991099882232,
1.0581585862908562,
2.9858101515687676,
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] |
[
2.9056994508840406,
0,
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-0.5093354616099347,
3.853086226104659,
-1.7017873835529944,
0,
0,
5.289079159042612
] |
[
22,
22,
26,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003487187>
|
Ti2FeH6
|
Immm
|
Fe-H-Ti
| 9
|
# generated using pymatgen
data_Ti2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03305080
_cell_length_b 4.24285003
_cell_length_c 5.28907916
_cell_angle_alpha 113.64667149
_cell_angle_beta 106.66214807
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeH6
_chemical_formula_sum 'Ti2 Fe1 H6'
_cell_volume 59.21605719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66333819 0.66333819 0.32667637 1
Ti Ti1 1 0.33666181 0.33666181 0.67332363 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.16138340 0.39626424 0.32276680 1
H H4 1 0.83861660 0.07349744 0.67723320 1
H H5 1 0.83861660 0.60373576 0.67723320 1
H H6 1 0.50000000 0.22508608 0.00000000 1
H H7 1 0.16138340 0.92650256 0.32276680 1
H H8 1 0.50000000 0.77491392 0.00000000 1
| 0.026134
| null | null | 0.025215
| 1,526.315651
| 158.195618
|
[
3.804257531710988,
2.6900162980528375,
6.58916733,
1.2680858439036626,
0.8966720993509454,
2.1963891099999997,
0,
0,
0,
1.9222128108981074,
2.661613169166261,
5.456186188564691,
1.3082539339888901,
0.9250752282375226,
4.39277822,
1.9222128108981074,
2.661613169166261,
3.329370251435308,
3.1501305647165427,
0.9250752282375226,
3.329370251435308,
3.7640894416257606,
2.661613169166261,
4.3927782199999985,
3.1501305647165427,
0.9250752282375226,
5.456186188564691
] |
[
3.804257531710989,
0,
2.19638911,
1.268085843903662,
3.5866883974037833,
2.1963891099999997,
0,
0,
4.39277822
] |
[
22,
22,
26,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm002374323>
|
Ti2FeH6
|
Fm-3m
|
Fe-H-Ti
| 9
|
# generated using pymatgen
data_Ti2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39277822
_cell_length_b 4.39277822
_cell_length_c 4.39277822
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeH6
_chemical_formula_sum 'Ti2 Fe1 H6'
_cell_volume 59.93808117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.25791904 0.74208096 0.25791904 1
H H4 1 0.25791904 0.25791904 0.74208096 1
H H5 1 0.74208096 0.25791904 0.25791904 1
H H6 1 0.74208096 0.25791904 0.74208096 1
H H7 1 0.74208096 0.74208096 0.25791904 1
H H8 1 0.25791904 0.74208096 0.74208096 1
| 0.040648
| null | null | 0.046594
| 1,526.315651
| 134.04892
|
[
0.40061737898879257,
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1.1755655149910458,
2.762134839667689,
3.1354691700000004,
2.925887815902029,
1.3390691540534994,
1.04515639,
3.9293439417478115,
1.8236830646029816,
3.1354691700000004,
0.1721093891452633,
0.9722499573539797,
4.125856522338619,
2.8529552402273874,
2.1905022613025014,
0.054769037661380804,
1.2484980906656873,
2.1905022613025014,
2.0355437423386196,
1.2484980906656875,
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1.04515639,
3.359247164307603,
0.25293418225969305,
3.1354691700000004,
0.7422061665854716
] |
[
3.162752218656481,
0,
-1.0778247091069253,
-2.559894855243806e-16,
4.18062556,
2.559894855243806e-16,
0,
0,
5.17927804
] |
[
22,
22,
26,
26,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm002215918>
|
TiFeH3
|
Cmcm
|
Fe-H-Ti
| 10
|
# generated using pymatgen
data_TiFeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34136315
_cell_length_b 4.18062556
_cell_length_c 5.17927804
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.81844070
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeH3
_chemical_formula_sum 'Ti2 Fe2 H6'
_cell_volume 68.48187864
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.12666733 0.25000000 0.25333467 1
Ti Ti1 1 0.87333267 0.75000000 0.74666533 1
Fe Fe2 1 0.42338731 0.25000000 0.84677463 1
Fe Fe3 1 0.57661269 0.75000000 0.15322537 1
H H4 1 0.30740630 0.98689932 0.61481259 1
H H5 1 0.69259370 0.01310068 0.38518741 1
H H6 1 0.69259370 0.48689932 0.38518741 1
H H7 1 0.30740630 0.51310068 0.61481259 1
H H8 1 0.92002719 0.25000000 0.84005438 1
H H9 1 0.07997281 0.75000000 0.15994562 1
| 0.026361
| null | null | 0
| 1,492.307544
| 130.414886
|
[
1.6810874054624314,
1.794006431931696,
0.697011542651772,
0.9592799368130761,
1.0237150374436783,
3.764949652827383,
0,
0,
0,
2.071930800553217,
0.7044303673438437,
2.230980598026753,
0.568436541722291,
2.1132911020315306,
2.230980597452402
] |
[
2.8236779299686794,
0,
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-0.1833105876931719,
2.8177214693753743,
-0.7194512225475981,
0,
0,
5.900863639425649
] |
[
22,
22,
26,
1,
1
] |
[
1,
1,
1
] |
alex<agm002925051>
|
Ti2FeH2
|
I4/mmm
|
Fe-H-Ti
| 5
|
# generated using pymatgen
data_Ti2FeH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91389209
_cell_length_b 2.91389209
_cell_length_c 5.90086364
_cell_angle_alpha 104.29437426
_cell_angle_beta 104.29437426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeH2
_chemical_formula_sum 'Ti2 Fe1 H2'
_cell_volume 46.94926524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.63668693 0.63668693 0.27337387 1
Ti Ti1 1 0.36331307 0.36331307 0.72662613 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.25000000 0.75000000 0.50000000 1
H H4 1 0.75000000 0.25000000 0.50000000 1
| 0.053613
| null | null | 0.000001
| 1,526.315651
| 172.485458
|
[
0.251994331298219,
2.302666555774242,
2.8745206155405016,
1.837922475413384,
1.4098990688903885,
0.29657455554050116,
4.052954290817912,
0.16298987281846442,
0.29657455554050094,
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3.549575751846166,
2.8745206155405016,
2.036531509770821,
2.0003389717215523,
2.1177693247150073,
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3.290072686525296,
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1.4361566571839812,
0.9338223369593631,
3.6312719063659955,
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0.42249293813933436,
3.941338544209155,
0.05338529694078218,
1.7122266529430785,
1.0533258463659956
] |
[
4.342492418388839,
0,
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-2.2525756116772353,
3.7125656246646304,
-0.9923984744594984,
0,
0,
5.15589212
] |
[
22,
22,
26,
26,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003754395>
|
TiFeH4
|
C2/c
|
Fe-H-Ti
| 12
|
# generated using pymatgen
data_TiFeH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45444667
_cell_length_b 4.45444667
_cell_length_c 5.15589212
_cell_angle_alpha 102.87285458
_cell_angle_beta 102.87285458
_cell_angle_gamma 116.31764299
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeH4
_chemical_formula_sum 'Ti2 Fe2 H8'
_cell_volume 83.12220000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.37976408 0.62023592 0.25000000 1
Ti Ti1 1 0.62023592 0.37976408 0.75000000 1
Fe Fe2 1 0.95609778 0.04390222 0.75000000 1
Fe Fe3 1 0.04390222 0.95609778 0.25000000 1
H H4 1 0.46119768 0.25153019 0.34148036 1
H H5 1 0.11380080 0.84014095 0.94804716 1
H H6 1 0.74846981 0.53880232 0.15851964 1
H H7 1 0.15985905 0.88619920 0.55195284 1
H H8 1 0.84014095 0.11380080 0.44804716 1
H H9 1 0.25153019 0.46119768 0.84148036 1
H H10 1 0.88619920 0.15985905 0.05195284 1
H H11 1 0.53880232 0.74846981 0.65851964 1
| 0.072423
| null | null | -0.000018
| 1,492.307544
| 116.628296
|
[
1.726584226421478,
1.8300016097607397,
0.8545456153952599,
0.9805876580033935,
1.0393220123277516,
4.067942667394312,
0,
0,
0,
0.36196929302361386,
0.38365020297334185,
1.5016202981541267,
2.3452025914012578,
2.4856734191151495,
3.420867984635444,
2.1138828865995807,
0.7173309055221226,
2.4612441410990877,
0.5932889978252904,
2.1519927165663684,
2.4612441416904827
] |
[
2.874179830986726,
0,
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2.869323622088491,
-0.6928281683095172,
0,
0,
6.308144620591395
] |
[
22,
22,
26,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm002153517>
|
Ti2FeH4
|
I4/mmm
|
Fe-H-Ti
| 7
|
# generated using pymatgen
data_Ti2FeH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95650479
_cell_length_b 2.95650479
_cell_length_c 6.30814462
_cell_angle_alpha 103.55273790
_cell_angle_beta 103.55273790
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeH4
_chemical_formula_sum 'Ti2 Fe1 H4'
_cell_volume 52.02296632
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.63778153 0.63778153 0.27556306 1
Ti Ti1 1 0.36221847 0.36221847 0.72443694 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.13370754 0.13370754 0.26741508 1
H H4 1 0.86629246 0.86629246 0.73258492 1
H H5 1 0.25000000 0.75000000 0.50000000 1
H H6 1 0.75000000 0.25000000 0.50000000 1
| 0.094697
| null | null | 0.019682
| 1,526.315651
| 144.662369
|
[
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2.137472593312765,
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3.3390006830517107
] |
[
6.847175782671104,
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5.954805005026976,
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[
63,
63,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-676200
|
Eu(ErS2)2
|
I-42d
|
Er-Eu-S
| 14
|
# generated using pymatgen
data_Eu(ErS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27790159
_cell_length_b 7.27790159
_cell_length_c 7.27790159
_cell_angle_alpha 109.81073129
_cell_angle_beta 109.30173250
_cell_angle_gamma 109.30173250
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(ErS2)2
_chemical_formula_sum 'Eu2 Er4 S8'
_cell_volume 296.74622372
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.50000000 1
Eu Eu1 1 0.50000000 0.75000000 0.25000000 1
Er Er2 1 0.62703600 0.00203600 0.87500000 1
Er Er3 1 0.37296400 0.24796400 0.37500000 1
Er Er4 1 0.12703600 0.12500000 0.75203600 1
Er Er5 1 0.87296400 0.62500000 0.99796400 1
S S6 1 0.90248900 0.01582900 0.26341300 1
S S7 1 0.74758400 0.23417100 0.63666000 1
S S8 1 0.09751100 0.36092400 0.11334000 1
S S9 1 0.40248900 0.51341300 0.76582900 1
S S10 1 0.75241600 0.73658700 0.63907600 1
S S11 1 0.24758400 0.88666000 0.98417100 1
S S12 1 0.59751100 0.36334000 0.11092400 1
S S13 1 0.25241600 0.88907600 0.48658700 1
| 0.065669
| 0.466
| null | 0.047183
| 2,661.855217
| 54.606682
|
[
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0,
4.75146266
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[
6.012906,
0,
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6.70686228193295,
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0,
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[
50,
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83,
83,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-675477
|
Sn4Bi2Se7
|
C2/m
|
Bi-Se-Sn
| 13
|
# generated using pymatgen
data_Sn4Bi2Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01290600
_cell_length_b 7.42966350
_cell_length_c 9.50292532
_cell_angle_alpha 98.40416005
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.86953070
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Bi2Se7
_chemical_formula_sum 'Sn4 Bi2 Se7'
_cell_volume 383.23142963
_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
Sn Sn0 1 0.57400600 0.14801200 0.23358200 1
Sn Sn1 1 0.85833400 0.71666800 0.06092000 1
Sn Sn2 1 0.14166600 0.28333200 0.93908000 1
Sn Sn3 1 0.42599400 0.85198800 0.76641800 1
Bi Bi4 1 0.28786200 0.57572400 0.35517300 1
Bi Bi5 1 0.71213800 0.42427600 0.64482700 1
Se Se6 1 0.78061100 0.56122200 0.36573400 1
Se Se7 1 0.08076100 0.16152200 0.21095800 1
Se Se8 1 0.35249600 0.70499200 0.07096300 1
Se Se9 1 0.64750400 0.29500800 0.92903700 1
Se Se10 1 0.91923900 0.83847800 0.78904200 1
Se Se11 1 0.21938900 0.43877800 0.63426600 1
Se Se12 1 0.50000000 1.00000000 0.50000000 1
| 0.035016
| 0
| 31.172172
| 0.000011
| 2,986.935089
| 30.931639
|
[
0,
0,
0,
-5.255522432060882e-16,
2.4255993540379626,
3.7505484800259756,
2.1006306599999998,
1.2127996770189813,
14.06100239799233,
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2.4255993540379626,
10.177551262007672,
2.1006306599999998,
1.2127996770189813,
20.488005179974024,
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0,
0,
12.11927683,
0,
0,
5.3003860819855735,
0,
0,
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2.4255993540379626,
15.621234703689018,
2.1006306599999998,
1.2127996770189813,
8.617318956310982
] |
[
4.20126132,
0,
1.190120471382195e-15,
-2.1006306600000015,
3.6383990310569434,
2.5725306139597923e-16,
0,
0,
24.23855366
] |
[
50,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002239667>
|
SnBi4Se7
|
P-3m1
|
Bi-Se-Sn
| 12
|
# generated using pymatgen
data_SnBi4Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20126132
_cell_length_b 4.20126132
_cell_length_c 24.23855366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnBi4Se7
_chemical_formula_sum 'Sn1 Bi4 Se7'
_cell_volume 370.50726177
_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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.66666667 0.33333333 0.84526517 1
Bi Bi2 1 0.33333333 0.66666667 0.41989103 1
Bi Bi3 1 0.66666667 0.33333333 0.58010897 1
Bi Bi4 1 0.33333333 0.66666667 0.15473483 1
Se Se5 1 0.33333333 0.66666667 0.92621930 1
Se Se6 1 0.00000000 0.00000000 0.50000000 1
Se Se7 1 0.00000000 0.00000000 0.78132416 1
Se Se8 1 0.00000000 0.00000000 0.21867584 1
Se Se9 1 0.66666667 0.33333333 0.07378070 1
Se Se10 1 0.66666667 0.33333333 0.35552117 1
Se Se11 1 0.33333333 0.66666667 0.64447883 1
| 0.001122
| null | null | 0
| 4,150.082569
| 15.358141
|
[
3.0978993299999993,
3.745537400827261,
-0.6692656283781051,
1.0326331099999995,
7.610002162387843,
10.287310316916141,
3.0978993299999997,
1.7153816601775407,
6.684320508435243,
1.0326331099999992,
9.640157903037563,
2.9337241801027942,
3.0978993299999993,
6.173822105891358,
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1.0326331099999997,
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11.665140063535492,
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4.860287090023065,
1.03263311,
0.8497831730031342,
4.757757598514972,
3.0978993299999993,
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2.8237837265156345,
1.9894420541959184,
1.0326331099999995,
8.53175583669947,
7.628602634342117
] |
[
4.13053244,
0,
2.5292216657101534e-16,
-6.953262589341254e-16,
11.355539563215103,
-3.194239491461965,
0,
0,
12.81228418
] |
[
50,
50,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003574757>
|
Sn(BiSe2)3
|
P2_1/m
|
Bi-Se-Sn
| 20
|
# generated using pymatgen
data_Sn(BiSe2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13053244
_cell_length_b 11.79624706
_cell_length_c 12.81228418
_cell_angle_alpha 105.71094758
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(BiSe2)3
_chemical_formula_sum 'Sn2 Bi6 Se12'
_cell_volume 600.95281594
_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
Sn Sn0 1 0.75000000 0.32984231 0.02999697 1
Sn Sn1 1 0.25000000 0.67015769 0.97000303 1
Bi Bi2 1 0.75000000 0.15106122 0.55937303 1
Bi Bi3 1 0.25000000 0.84893878 0.44062697 1
Bi Bi4 1 0.75000000 0.54368373 0.32388631 1
Bi Bi5 1 0.25000000 0.45631627 0.67611369 1
Bi Bi6 1 0.75000000 0.92540122 0.85223198 1
Bi Bi7 1 0.25000000 0.07459878 0.14776802 1
Se Se8 1 0.75000000 0.38331375 0.51955597 1
Se Se9 1 0.25000000 0.61668625 0.48044403 1
Se Se10 1 0.75000000 0.87423176 0.05817934 1
Se Se11 1 0.25000000 0.12576824 0.94182066 1
Se Se12 1 0.75000000 0.92516576 0.60999959 1
Se Se13 1 0.25000000 0.07483424 0.39000041 1
Se Se14 1 0.75000000 0.75917372 0.27588381 1
Se Se15 1 0.25000000 0.24082628 0.72411619 1
Se Se16 1 0.75000000 0.50640336 0.87694283 1
Se Se17 1 0.25000000 0.49359664 0.12305717 1
Se Se18 1 0.75000000 0.24867015 0.21727227 1
Se Se19 1 0.25000000 0.75132985 0.78272773 1
| 0.067888
| null | null | 0.000048
| 3,978.745808
| 22.004
|
[
2.12590632,
3.5850960610200695,
3.2401510500000006,
-1.342548193411259e-16,
2.19254758897993,
1.342548193411259e-16,
-3.1683345890932015e-16,
5.174283052548897,
5.23314657585807,
2.12590632,
0.603360597451103,
4.487306574141931,
2.1259063199999995,
4.888436675128353,
4.295046348552798e-16,
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0.8892069748716469,
3.24015105,
2.12590632,
0.603360597451103,
1.9929955258580703,
-3.1683345890932015e-16,
5.174283052548897,
1.2471555241419303
] |
[
4.25181264,
0,
2.6034843700751287e-16,
-3.5377864012932655e-16,
5.77764365,
3.5377864012932655e-16,
0,
0,
6.4803021
] |
[
38,
38,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] |
alex<agm002268294>
|
SrCu3
|
Pmmn
|
Cu-Sr
| 8
|
# generated using pymatgen
data_SrCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25181264
_cell_length_b 5.77764365
_cell_length_c 6.48030210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu3
_chemical_formula_sum 'Sr2 Cu6'
_cell_volume 159.19159102
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.62051180 0.50000000 1
Sr Sr1 1 0.00000000 0.37948820 0.00000000 1
Cu Cu2 1 0.00000000 0.89556978 0.80754670 1
Cu Cu3 1 0.50000000 0.10443022 0.69245330 1
Cu Cu4 1 0.50000000 0.84609522 0.00000000 1
Cu Cu5 1 0.00000000 0.15390478 0.50000000 1
Cu Cu6 1 0.50000000 0.10443022 0.30754670 1
Cu Cu7 1 0.00000000 0.89556978 0.19245330 1
| 0.011912
| null | null | 0.000001
| 1,972.331433
| 60.302814
|
[
1.6432818367126212,
0.6078714840800216,
0.7205315951612974,
1.909575958281296,
4.115074486426572,
1.9591846403940696,
3.3435303573693207,
2.868075061833716,
-1.3808174057410771,
0.20932743762459702,
1.8548709086728774,
4.060533641296444,
4.384051198688509,
1.319973662783153,
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1.7635400356004605,
3.699039621776587,
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3.40297230772344,
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2.0480168762040876,
2.7056093184739787,
2.593265727593819,
0.37128940782304837,
-0.016134724981037518,
4.135161175639136,
0.6316993593512793
] |
[
4.744030885400536,
0,
-1.8382588765725258,
-1.1911730904066191,
4.7229459705065935,
-1.9712387278721066,
0,
0,
6.48921384
] |
[
71,
71,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-644492
|
LuNbO4
|
C2/c
|
Lu-Nb-O
| 12
|
# generated using pymatgen
data_LuNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08773277
_cell_length_b 5.25460694
_cell_length_c 6.48921384
_cell_angle_alpha 112.03326568
_cell_angle_beta 111.18079200
_cell_angle_gamma 94.34907030
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNbO4
_chemical_formula_sum 'Lu2 Nb2 O8'
_cell_volume 145.39603732
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.37870600 0.12870600 0.25741200 1
Lu Lu1 1 0.62129400 0.87129400 0.74258800 1
Nb Nb2 1 0.85726400 0.60726400 0.21452800 1
Nb Nb3 1 0.14273600 0.39273600 0.78547200 1
O O4 1 0.99429400 0.27948100 0.06268700 1
O O5 1 0.56839300 0.78320600 0.06268700 1
O O6 1 0.00570600 0.72051900 0.93731300 1
O O7 1 0.43160700 0.21679400 0.93731300 1
O O8 1 0.29181400 0.45092200 0.57537500 1
O O9 1 0.78356100 0.12445300 0.57537500 1
O O10 1 0.70818600 0.54907800 0.42462500 1
O O11 1 0.21643900 0.87554700 0.42462500 1
| 0
| 3.3974
| null | 0.000001
| 4,194.31866
| 156.953415
|
[
2.4222440148029656,
1.3146921649379557,
1.301662190625546,
2.1792934644088975,
3.944076494813867,
4.100653699374455,
-0.12147527519703415,
1.3146921649379557,
3.8334875693503943,
-0.3644258255911024,
3.944076494813867,
1.568828320649606,
3.3802559004230583,
5.159975538553008,
2.3821874952582816,
3.7601847524467753,
0.45901135952800487,
5.010614277523846,
1.0843032771591565,
2.170372970347907,
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0.9783310283947368,
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2.5305912086770963,
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3.5172342020527068,
3.0883956894039164,
0.391701612476154,
0.8413527267650882,
4.799757300223818,
0.3917016124761539,
1.2212815787888052,
0.09879312119881524,
3.0201283947417195
] |
[
5.08743858,
0,
3.115157686427878e-16,
-0.4859011007881366,
5.258768659751823,
3.233783453774858e-16,
0,
0,
5.40231589
] |
[
71,
71,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-754614
|
LuNbO4
|
P2/c
|
Lu-Nb-O
| 12
|
# generated using pymatgen
data_LuNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08743858
_cell_length_b 5.28116916
_cell_length_c 5.40231589
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.27904151
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNbO4
_chemical_formula_sum 'Lu2 Nb2 O8'
_cell_volume 144.53173654
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.25000000 0.24094522 1
Lu Lu1 1 0.50000000 0.75000000 0.75905478 1
Nb Nb2 1 0.00000000 0.25000000 0.70960078 1
Nb Nb3 1 0.00000000 0.75000000 0.29039922 1
O O4 1 0.75814747 0.98121364 0.44095672 1
O O5 1 0.74744816 0.08728495 0.92749376 1
O O6 1 0.25255184 0.41271505 0.92749376 1
O O7 1 0.24185253 0.51878636 0.44095672 1
O O8 1 0.75814747 0.48121364 0.55904328 1
O O9 1 0.74744816 0.58728495 0.07250624 1
O O10 1 0.25255184 0.91271505 0.07250624 1
O O11 1 0.24185253 0.01878636 0.55904328 1
| 0.006903
| 3.0656
| null | null | 4,194.31866
| 142.844055
|
[
3.3481089898905037,
1.1686277513694552,
1.2435912243667246,
0,
0,
0,
0.5332046837794167,
3.5058832541083653,
1.2435912235784294,
1.9406568368349602,
2.33725550273891,
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3.0726324654104014,
2.9594489720437203,
1.1973774861470565,
3.9547804725536446,
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3.388235416549535,
1.5679624852318454,
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2.813354478264797,
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4.599409911494271,
3.8411872470108888,
4.275176271615431,
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1.2764840344673212,
1.8883582842936304,
0.5688544616635253,
2.6422599718306796,
2.770506291436874,
2.8103286951131388
] |
[
4.755561142946047,
0,
-2.039003994844981,
-0.8742474692761268,
4.674511005477821,
-2.039003996421571,
0,
0,
6.565190439211706
] |
[
71,
71,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002173550>
|
LuNbO4
|
I4_1/a
|
Lu-Nb-O
| 12
|
# generated using pymatgen
data_LuNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17425348
_cell_length_b 5.17425348
_cell_length_c 6.56519044
_cell_angle_alpha 113.20781541
_cell_angle_beta 113.20781541
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNbO4
_chemical_formula_sum 'Lu2 Nb2 O8'
_cell_volume 145.94367723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.75000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 0.75000000 0.25000000 0.50000000 1
Nb Nb3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.65731634 0.59603084 0.68145897 1
O O5 1 0.84603084 0.77414262 0.18145897 1
O O6 1 0.33542813 0.40731634 0.18145897 1
O O7 1 0.02414262 0.08542813 0.68145897 1
O O8 1 0.22585738 0.66457187 0.81854103 1
O O9 1 0.91457187 0.34268366 0.31854103 1
O O10 1 0.40396916 0.97585738 0.31854103 1
O O11 1 0.59268366 0.15396916 0.81854103 1
| 0.001835
| null | null | -0
| 4,194.31866
| 157.184998
|
[
1.4033304725152043,
2.696183915018819,
4.986402930771922,
4.695051239035365,
2.696183915018819,
0.6404141462940793,
-0.4850598214897528,
5.392367830037638,
0.6404141460216883,
5.964951501940141,
0.3219164326725368,
1.5668078060117916,
-1.7208367613782318,
3.0181003476913553,
-0.3310318098406839,
-0.6526133541164797,
5.070451397365101,
3.464647421112136,
2.0218205036153853,
2.3742674823462826,
1.5668078058044457
] |
[
6.583441533040323,
0,
-1.8527873189556863,
-3.776780588009914,
5.392367830037638,
-1.8527873195004685,
0,
0,
6.83919025
] |
[
20,
49,
49,
52,
52,
52,
52
] |
[
1,
1,
1
] |
mp-677072
|
Ca(InTe2)2
|
I422
|
Ca-In-Te
| 7
|
# generated using pymatgen
data_Ca(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83919025
_cell_length_b 6.83919025
_cell_length_c 6.83919025
_cell_angle_alpha 105.71827018
_cell_angle_beta 105.71827018
_cell_angle_gamma 117.27006231
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(InTe2)2
_chemical_formula_sum 'Ca1 In2 Te4'
_cell_volume 242.79356819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1
In In1 1 0.00000000 0.50000000 0.50000000 1
In In2 1 0.50000000 0.00000000 0.50000000 1
Te Te3 1 0.05969853 0.55969853 0.11939706 1
Te Te4 1 0.94030147 0.05969853 0.50000000 1
Te Te5 1 0.55969853 0.44030147 0.50000000 1
Te Te6 1 0.44030147 0.94030147 0.88060294 1
| 0.064908
| 0.6855
| null | null | 3,871.676447
| 18.962202
|
[
1.9210396243084598,
3.077896998090213,
8.749507305,
1.9210396243084598,
3.077896998090213,
2.9165024350000004,
4.6178233404131435,
1.4262085792497,
5.83300487,
-0.7757440917962248,
4.729585416930727,
5.83300487,
4.589541065069018,
1.3808946100429567,
4.165033356165101e-16,
-0.7474618164520977,
4.774899386137469,
4.226807289608362e-16,
1.7221064848375698,
1.3553266427957011,
5.83300487,
2.11997276377935,
4.800467353384725,
5.833004869999999,
3.3810886029989726,
4.013354107071697,
6.007688465723693e-16,
0.4609906456179466,
2.1424398891087297,
2.384152180049769e-16,
3.426228955,
7.751517605737586e-17,
9.461498578604473,
-1.5051893306915403,
3.077896998090213,
8.037516031395528,
3.426228955,
7.751517605737586e-17,
2.204511161395526,
-1.5051893306915403,
3.077896998090213,
3.6284937086044717
] |
[
6.85245791,
0,
4.195920322886731e-16,
-3.0103786613830805,
6.155793996180426,
4.195920322886731e-16,
0,
0,
11.66600974
] |
[
20,
20,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm003450030>
|
Ca(InTe2)2
|
Cccm
|
Ca-In-Te
| 14
|
# generated using pymatgen
data_Ca(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85245791
_cell_length_b 6.85245791
_cell_length_c 11.66600974
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.06010091
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(InTe2)2
_chemical_formula_sum 'Ca2 In4 Te8'
_cell_volume 492.09934697
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.25000000 1
Ca Ca1 1 0.50000000 0.50000000 0.75000000 1
In In2 1 0.23168556 0.77567563 0.50000000 1
In In3 1 0.76831444 0.22432437 0.50000000 1
In In4 1 0.22432437 0.76831444 0.00000000 1
In In5 1 0.77567563 0.23168556 1.00000000 1
Te Te6 1 0.22017089 0.34803632 0.50000000 1
Te Te7 1 0.77982911 0.65196368 0.50000000 1
Te Te8 1 0.65196368 0.77982911 1.00000000 1
Te Te9 1 0.34803632 0.22017089 1.00000000 1
Te Te10 1 0.00000000 0.50000000 0.18896874 1
Te Te11 1 0.50000000 0.00000000 0.31103126 1
Te Te12 1 0.00000000 0.50000000 0.81103126 1
Te Te13 1 0.50000000 0.00000000 0.68896874 1
| 0.032153
| null | null | 0.000031
| 3,871.676447
| 23.285212
|
[
1.4345174177435354,
2.7770481698851874,
-1.8856694887137888,
4.122528187883602,
1.3885240849425937,
1.6477138163022689,
-1.2534933523965301,
4.165572254827781,
1.6477138162701546,
-0.029696817832048594,
1.7532485949898793,
2.5594385593519897,
-1.088757388625463,
4.563646447429145,
-1.1740984390681306,
3.9577922241125343,
0.9904498923412299,
4.469526071640553,
2.898731653319119,
3.8008477447804956,
0.7359890732204327
] |
[
6.810538958023668,
0,
-1.8856694886816738,
-3.941504122536597,
5.554096339770375,
-1.8856694887459038,
0,
0,
7.06676661
] |
[
20,
49,
49,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm002141500>
|
Ca(InTe2)2
|
I4/m
|
Ca-In-Te
| 7
|
# generated using pymatgen
data_Ca(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06676661
_cell_length_b 7.06676661
_cell_length_c 7.06676661
_cell_angle_alpha 105.47609156
_cell_angle_beta 105.47609156
_cell_angle_gamma 117.79616969
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(InTe2)2
_chemical_formula_sum 'Ca1 In2 Te4'
_cell_volume 267.31026682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1
In In1 1 0.25000000 0.75000000 0.50000000 1
In In2 1 0.75000000 0.25000000 0.50000000 1
Te Te3 1 0.82167218 0.31566766 0.13733984 1
Te Te4 1 0.68433234 0.82167218 0.50600452 1
Te Te5 1 0.31566766 0.17832782 0.49399548 1
Te Te6 1 0.17832782 0.68433234 0.86266016 1
| 0.0759
| null | null | -0.000001
| 3,871.676447
| 19.825451
|
[
0,
0,
0,
2.22097549,
2.22097549,
3.2616379050000006,
2.22097549,
2.22097549,
2.719910524813224e-16,
0,
0,
3.261637905
] |
[
4.44195098,
0,
2.719910524813224e-16,
-2.719910524813224e-16,
4.44195098,
2.719910524813224e-16,
0,
0,
6.52327581
] |
[
20,
49,
52,
52
] |
[
1,
1,
1
] |
alex<agm003188090>
|
CaInTe2
|
P4/mmm
|
Ca-In-Te
| 4
|
# generated using pymatgen
data_CaInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44195098
_cell_length_b 4.44195098
_cell_length_c 6.52327581
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaInTe2
_chemical_formula_sum 'Ca1 In1 Te2'
_cell_volume 128.71028872
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.50000000 0.50000000 0.00000000 1
Te Te3 1 0.00000000 0.00000000 0.50000000 1
| 0.045915
| null | null | 0
| 3,755.78645
| 28.838442
|
[
0,
0,
2.4846951308881393,
2.22165963,
2.22165963,
5.6341235687180475,
0,
0,
5.760595800298339,
2.22165963,
2.22165963,
2.4740540596816007
] |
[
4.44331926,
0,
2.720748354674393e-16,
-2.720748354674393e-16,
4.44331926,
2.720748354674393e-16,
0,
0,
6.54138745
] |
[
20,
49,
52,
52
] |
[
1,
1,
1
] |
alex<agm003271740>
|
CaInTe2
|
P4mm
|
Ca-In-Te
| 4
|
# generated using pymatgen
data_CaInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44331926
_cell_length_b 4.44331926
_cell_length_c 6.54138745
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaInTe2
_chemical_formula_sum 'Ca1 In1 Te2'
_cell_volume 129.14717546
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.37984222 1
In In1 1 0.50000000 0.50000000 0.86130406 1
Te Te2 1 0.00000000 0.00000000 0.88063822 1
Te Te3 1 0.50000000 0.50000000 0.37821549 1
| 0.046497
| null | null | -0.000029
| 3,755.78645
| 28.762274
|
[
0,
0,
0,
2.2697418999999996,
1.3104360969559725,
2.5396569285840007,
-8.34128462597524e-16,
2.620872193911945,
2.1692190714160007,
2.2697418999999996,
1.3104360969559725,
4.252058521488001,
-8.34128462597524e-16,
2.620872193911945,
0.4568174785120011
] |
[
4.5394838,
0,
1.285931102207143e-15,
-2.2697419000000014,
3.9313082908679173,
2.7796321527256317e-16,
0,
0,
4.708876
] |
[
38,
13,
13,
1,
1
] |
[
1,
1,
1
] |
mp-644229
|
Sr(AlH)2
|
P-3m1
|
Al-H-Sr
| 5
|
# generated using pymatgen
data_Sr(AlH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53948380
_cell_length_b 4.53948380
_cell_length_c 4.70887600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AlH)2
_chemical_formula_sum 'Sr1 Al2 H2'
_cell_volume 84.03512045
_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333333 0.66666667 0.46066600 1
Al Al2 1 0.66666667 0.33333333 0.53933400 1
H H3 1 0.33333333 0.66666667 0.09701200 1
H H4 1 0.66666667 0.33333333 0.90298800 1
| 0.031688
| 0
| 41.411534
| -0
| 2,237.718543
| 42.492599
|
[
1.1455694723924317,
6.701844187246214,
5.908718697119544,
2.513769713321226,
0.14595201078183437,
2.60981697214974,
1.010198655437787,
3.9097719054695297,
5.195874532877215,
2.649140530275871,
2.9380242925585187,
3.3226611363920684,
3.501734859335685,
5.699292927263728,
7.759728421881841,
0.15760432637797273,
1.1485032707643208,
0.7588072473874423,
0.9012831996374724,
1.5612800027921279,
4.6215152206209735,
0.1275320415406377,
5.690533363323134,
0.6748830036232337,
1.4519156425489252,
4.433998985826875,
7.5002816700460135,
2.7580559860761853,
5.28651619523592,
3.8970204486483104,
2.2074235431647327,
2.4137972122011737,
1.0182539992232693,
3.53180714417302,
1.1572628347049143,
7.84365266564605
] |
[
3.858878432358722,
0,
-0.7450933446563743,
-0.1995392466450642,
6.847796198028048,
-0.9787615360743416,
0,
0,
10.24239055
] |
[
71,
71,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002207805>
|
LuCu2Se3
|
C2/m
|
Cu-Lu-Se
| 12
|
# generated using pymatgen
data_LuCu2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93015354
_cell_length_b 6.92026754
_cell_length_c 10.24239055
_cell_angle_alpha 98.13083763
_cell_angle_beta 100.92849479
_cell_angle_gamma 90.08580133
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCu2Se3
_chemical_formula_sum 'Lu2 Cu4 Se6'
_cell_volume 270.65325590
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.34747293 0.97868628 0.69568905 1
Lu Lu1 1 0.65252707 0.02131372 0.30431095 1
Cu Cu2 1 0.29130906 0.57095331 0.58304300 1
Cu Cu3 1 0.70869094 0.42904669 0.41695700 1
Cu Cu4 1 0.95048541 0.83228133 0.90628586 1
Cu Cu5 1 0.04951459 0.16771867 0.09371414 1
Se Se6 1 0.24535047 0.22799744 0.49085019 1
Se Se7 1 0.07601939 0.83100215 0.15083173 1
Se Se8 1 0.40973532 0.64750744 0.82396078 1
Se Se9 1 0.75464953 0.77200256 0.50914981 1
Se Se10 1 0.59026468 0.35249256 0.17603922 1
Se Se11 1 0.92398061 0.16899785 0.84916827 1
| 0.055302
| null | null | 0.000168
| 2,195.253452
| 44.652565
|
[
0,
0,
0,
2.813546776389262,
1.794905084621907,
4.458258041227468,
4.553617980099163,
2.904985314086324,
5.846311544424583,
1.0734755726793612,
0.6848248551574894,
3.070204538030354
] |
[
3.9586083370632568,
0,
1.5687004162274683,
1.6684852157152674,
3.589810169243814,
1.5687004162274683,
0,
0,
5.77911525
] |
[
38,
29,
29,
29
] |
[
1,
1,
1
] |
alex<agm002334962>
|
SrCu3
|
R-3m
|
Cu-Sr
| 4
|
# generated using pymatgen
data_SrCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25809828
_cell_length_b 4.25809828
_cell_length_c 5.77911525
_cell_angle_alpha 68.38277887
_cell_angle_beta 68.38277887
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu3
_chemical_formula_sum 'Sr1 Cu3'
_cell_volume 82.12499852
_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.19076910 0.19076910 0.42769270 1
Cu Cu3 1 0.80923090 0.80923090 0.57230730 1
| 0
| null | null | 0.00001
| 1,972.331433
| 60.915916
|
[
6.044782945445102,
5.514001728619958,
5.354203634182225,
1.4818419712929127,
1.0874636892359204,
4.384046062405728,
3.8007520512040585,
1.6353669668440967,
5.563721902789536,
3.7258728655339564,
4.966098451011781,
4.174527793798418,
1.1445763888370322,
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7.216377634523073,
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2.1609510316047014,
3.4396162528137624,
8.923252873177399,
5.3656738851333134,
3.1618491650421157,
0.8149968234105538,
1.745737641803067,
0.2883813199584,
2.0278623401174936,
5.780887274934948,
6.313084097897478,
7.710387356470459
] |
[
5.42107672413866,
0,
0.538636688425714,
2.105548192599354,
6.601465417855878,
0.40499952816223833,
0,
0,
8.79461348
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] |
alex<agm003221944>
|
Li4SiP4
|
P-1
|
Li-P-Si
| 18
|
# generated using pymatgen
data_Li4SiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44777040
_cell_length_b 6.94094399
_cell_length_c 8.79461348
_cell_angle_alpha 86.65492889
_cell_angle_beta 84.32573104
_cell_angle_gamma 72.08326097
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4SiP4
_chemical_formula_sum 'Li8 Si2 P8'
_cell_volume 314.73327687
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.79063317 0.83526935 0.52191673 1
Li Li1 1 0.20936683 0.16473065 0.47808327 1
Li Li2 1 0.60488889 0.24772787 0.58417313 1
Li Li3 1 0.39511111 0.75227213 0.41582687 1
Li Li4 1 0.10377745 0.27640824 0.80146036 1
Li Li5 1 0.89622255 0.72359176 0.19853964 1
Li Li6 1 0.57990485 0.19957395 0.00391517 1
Li Li7 1 0.42009515 0.80042605 0.99608483 1
Si Si8 1 0.09199230 0.71034660 0.76303493 1
Si Si9 1 0.90800770 0.28965340 0.23696507 1
P P10 1 0.17622271 0.51977657 0.54699069 1
P P11 1 0.82377729 0.48022343 0.45300931 1
P P12 1 0.34221985 0.92305274 0.69088197 1
P P13 1 0.65778015 0.07694726 0.30911803 1
P P14 1 0.19624880 0.52103829 0.97861331 1
P P15 1 0.80375120 0.47896171 0.02138669 1
P P16 1 0.30506079 0.04368444 0.20988452 1
P P17 1 0.69493921 0.95631556 0.79011548 1
| 0.05531
| null | null | 0
| 4,320.348258
| 37.214203
|
[
1.6936789999999997,
2.122122909037729,
1.225208232786404,
6.774716,
2.778691614569516,
4.812835054999998,
5.081037,
6.2139519346708205,
3.5876268222135925,
1.6936789999999995,
8.33607484370855,
2.362418589427187,
3.3873579999999994,
5.557383229139033,
-1.5103783059429905e-15,
5.081037,
8.336074843708548,
-2.3624185894271923,
1.6936789999999995,
6.2139519346708205,
6.038043287786402,
6.774716,
5.557383229139032,
-1.1565319154212733e-15,
5.081037,
2.1221229090377287,
8.400461877213592,
3.387358,
2.778691614569516,
4.812835054999998,
0,
0,
0,
3.3873579999999994,
8.33607484370855,
4.812835054999996,
1.6936789999999995,
8.33607484370855,
-0.9282418713877426,
5.081037,
3.3641563803760843,
1.9422965918061286,
1.6936789999999997,
3.3641563803760848,
-1.9422965918061306,
1.6936789999999997,
4.971918463332465,
2.870538463193868,
5.081037,
4.9719184633324645,
6.755131646806127,
5.081036999999999,
8.33607484370855,
0.9282418713877373
] |
[
6.774716,
0,
4.1483171322661797e-16,
-5.104373687400224e-16,
8.33607484370855,
-4.812835055000002,
0,
0,
9.625670109999998
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
29,
29,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] |
mp-680754
|
Ca5CuPb3
|
P6_3/mcm
|
Ca-Cu-Pb
| 18
|
# generated using pymatgen
data_Ca5CuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77471600
_cell_length_b 9.62567011
_cell_length_c 9.62567011
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5CuPb3
_chemical_formula_sum 'Ca10 Cu2 Pb6'
_cell_volume 543.60528788
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25000000 0.00000000 0.25457100 1
Ca Ca1 1 0.00000000 0.66666667 0.33333333 1
Ca Ca2 1 0.75000000 0.00000000 0.74542900 1
Ca Ca3 1 0.25000000 0.25457100 0.00000000 1
Ca Ca4 1 0.50000000 0.33333333 0.66666667 1
Ca Ca5 1 0.75000000 0.74542900 0.00000000 1
Ca Ca6 1 0.25000000 0.74542900 0.74542900 1
Ca Ca7 1 0.00000000 0.33333333 0.66666667 1
Ca Ca8 1 0.75000000 0.25457100 0.25457100 1
Ca Ca9 1 0.50000000 0.66666667 0.33333333 1
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1
Pb Pb12 1 0.25000000 0.59643400 1.00000000 1
Pb Pb13 1 0.75000000 0.00000000 0.40356600 1
Pb Pb14 1 0.25000000 0.40356600 0.40356600 1
Pb Pb15 1 0.25000000 1.00000000 0.59643400 1
Pb Pb16 1 0.75000000 0.59643400 0.59643400 1
Pb Pb17 1 0.75000000 0.40356600 0.00000000 1
| 0.049563
| 0
| null | 0.000007
| 1,710.584324
| 29.57659
|
[
3.5193014249999997,
7.424292073085578,
5.723955633137105,
1.173100475,
0.054240826914423,
2.3924779668628964,
3.5193014249999997,
3.685025623085577,
6.450694766862897,
1.1731004749999998,
3.793507276914423,
1.6657388331371046,
3.5193014249999997,
5.216054211396225,
3.3775618834473127,
1.1731004749999998,
2.262478688603775,
4.738871716552688,
3.519301425,
1.4767877613962253,
0.6806549165526883,
1.1731004749999996,
6.001745138603775,
7.435778683447313,
3.5193014249999997,
6.022986639955632,
0.7156900703374407,
1.173100475,
1.455546260044368,
7.40074352966256,
3.519301425,
2.283720189955632,
3.342526729662561,
1.1731004749999998,
5.194812710044368,
4.7739068703374405
] |
[
4.6924019,
0,
2.8732674835739795e-16,
-4.579280689151587e-16,
7.4785329,
4.579280689151587e-16,
0,
0,
8.1164336
] |
[
20,
20,
20,
20,
29,
29,
29,
29,
82,
82,
82,
82
] |
[
1,
1,
1
] |
alex<agm002260109>
|
CaCuPb
|
Pnma
|
Ca-Cu-Pb
| 12
|
# generated using pymatgen
data_CaCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69240190
_cell_length_b 7.47853290
_cell_length_c 8.11643360
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuPb
_chemical_formula_sum 'Ca4 Cu4 Pb4'
_cell_volume 284.82417652
_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 1 0.75000000 0.99274713 0.70523039 1
Ca Ca1 1 0.25000000 0.00725287 0.29476961 1
Ca Ca2 1 0.75000000 0.49274713 0.79476961 1
Ca Ca3 1 0.25000000 0.50725287 0.20523039 1
Cu Cu4 1 0.75000000 0.69747025 0.41613867 1
Cu Cu5 1 0.25000000 0.30252975 0.58386133 1
Cu Cu6 1 0.75000000 0.19747025 0.08386133 1
Cu Cu7 1 0.25000000 0.80252975 0.91613867 1
Pb Pb8 1 0.75000000 0.80537008 0.08817790 1
Pb Pb9 1 0.25000000 0.19462992 0.91182210 1
Pb Pb10 1 0.75000000 0.30537008 0.41182210 1
Pb Pb11 1 0.25000000 0.69462992 0.58817790 1
| 0.046363
| null | null | 0.000074
| 1,699.984557
| 51.646122
|
[
-8.389439374857862e-17,
1.370099424699255,
2.373081814999999,
1.8490978149999997,
2.7401988493985105,
-8.279703520945129e-16,
1.8490978149999997,
4.110298274097766,
2.373081814999998
] |
[
3.69819563,
0,
2.2644917204501147e-16,
-2.5168318124573596e-16,
4.110298274097766,
-2.373081815000001,
0,
0,
4.746163629999999
] |
[
20,
29,
82
] |
[
1,
1,
1
] |
alex<agm003160106>
|
CaCuPb
|
P-6m2
|
Ca-Cu-Pb
| 3
|
# generated using pymatgen
data_CaCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69819563
_cell_length_b 4.74616363
_cell_length_c 4.74616363
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuPb
_chemical_formula_sum 'Ca1 Cu1 Pb1'
_cell_volume 72.14494824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.66666667 0.33333333 1
Cu Cu1 1 0.50000000 0.33333333 0.66666667 1
Pb Pb2 1 0.50000000 0.00000000 0.00000000 1
| 0.068315
| null | null | -0.000007
| 1,699.984557
| 48.375778
|
[
0,
0,
7.231773532821391,
0,
0,
3.551332717821391,
2.374087004999999,
1.3706797714163421,
5.401213767199053,
-1.285940761652782e-15,
2.7413595428326842,
1.7207729521990527,
-1.285940761652782e-15,
2.7413595428326842,
5.387923106545557,
2.374087004999999,
1.3706797714163421,
1.7074822915455579
] |
[
4.74817401,
0,
1.3450482273228092e-15,
-2.3740870050000016,
4.112039314249026,
2.907418051570576e-16,
0,
0,
7.36088163
] |
[
20,
20,
29,
29,
82,
82
] |
[
1,
1,
1
] |
alex<agm002141294>
|
CaCuPb
|
P6_3/mmc
|
Ca-Cu-Pb
| 6
|
# generated using pymatgen
data_CaCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74817401
_cell_length_b 4.74817401
_cell_length_c 7.36088163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuPb
_chemical_formula_sum 'Ca2 Cu2 Pb2'
_cell_volume 143.71884528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.01753976 1
Ca Ca1 1 0.00000000 0.00000000 0.51753976 1
Cu Cu2 1 0.33333333 0.66666667 0.26622733 1
Cu Cu3 1 0.66666667 0.33333333 0.76622733 1
Pb Pb4 1 0.66666667 0.33333333 0.26803291 1
Pb Pb5 1 0.33333333 0.66666667 0.76803291 1
| 0.083227
| null | null | 0.000106
| 1,699.984557
| 48.704628
|
[
1.9385147999999999,
2.7238129486459943,
1.572594139122952,
1.9385147999999999,
4.164232986764922,
5.549409314122952,
1.9385148,
5.197680873546531e-16,
4.808442071754094,
1.9385148,
1.0163803162587323e-32,
1.1869979724598859e-16,
3.8770296,
2.2960153118036386,
3.976815175,
3.8770295999999997,
4.592030623607277,
-1.6274690918989994e-15,
-1.9435202015521957e-32,
7.982869497578211e-16,
2.118939785033578,
-3.0940641694126125e-16,
5.0529902524823,
2.917345282483209,
3.8770296,
1.8350556829286162,
-1.0594698925167894
] |
[
3.8770296,
0,
2.3739959449197717e-16,
-4.217711703590458e-16,
6.888045935410917,
-3.9768151750000027,
0,
0,
7.95363035
] |
[
20,
20,
20,
29,
29,
29,
82,
82,
82
] |
[
1,
1,
1
] |
alex<agm002141295>
|
CaCuPb
|
P-62m
|
Ca-Cu-Pb
| 9
|
# generated using pymatgen
data_CaCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87702960
_cell_length_b 7.95363035
_cell_length_c 7.95363035
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuPb
_chemical_formula_sum 'Ca3 Cu3 Pb3'
_cell_volume 212.40295516
_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
Ca Ca0 1 0.50000000 0.00000000 0.39544059 1
Ca Ca1 1 0.50000000 0.60455941 0.60455941 1
Ca Ca2 1 0.50000000 0.39544059 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1
Cu Cu4 1 0.00000000 0.66666667 0.33333333 1
Cu Cu5 1 0.00000000 0.33333333 0.66666667 1
Pb Pb6 1 0.00000000 0.73358835 0.00000000 1
Pb Pb7 1 0.00000000 0.00000000 0.73358835 1
Pb Pb8 1 0.00000000 0.26641165 0.26641165 1
| 0.09668
| null | null | 0.000012
| 1,699.984557
| 48.245945
|
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