positions
listlengths 3
180
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listlengths 9
9
| atomic_numbers
listlengths 1
60
| pbc
listlengths 3
3
| material_id
stringlengths 4
18
| reduced_formula
stringlengths 1
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| space_group
stringclasses 174
values | chemical_system
stringlengths 1
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| 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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
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[
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[
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[
1,
1,
1
] |
mp-7249
|
Ba3Nb2ZnO9
|
P-3m1
|
Ba-Nb-O-Zn
| 15
|
# generated using pymatgen
data_Ba3Nb2ZnO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87142730
_cell_length_b 5.87142730
_cell_length_c 7.21180700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Nb2ZnO9
_chemical_formula_sum 'Ba3 Nb2 Zn1 O9'
_cell_volume 215.30896019
_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 0.66666667 0.33333333 0.66554700 1
Ba Ba1 1 0.33333333 0.66666667 0.33445300 1
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 0.33333333 0.66666667 0.82273500 1
Nb Nb4 1 0.66666667 0.33333333 0.17726500 1
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.82801000 0.17199000 0.32449000 1
O O7 1 0.34398000 0.17199000 0.32449000 1
O O8 1 0.82801000 0.65602000 0.32449000 1
O O9 1 0.17199000 0.34398000 0.67551000 1
O O10 1 0.65602000 0.82801000 0.67551000 1
O O11 1 0.17199000 0.82801000 0.67551000 1
O O12 1 0.00000000 0.50000000 0.00000000 1
O O13 1 0.50000000 0.00000000 0.00000000 1
O O14 1 0.50000000 0.50000000 0.00000000 1
| 0
| 2.7287
| null | -0
| 3,442.755298
| 129.331375
|
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[
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[
56,
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41,
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[
1,
1,
1
] |
alex<agm002299983>
|
Ba2NbZnO6
|
Fm-3m
|
Ba-Nb-O-Zn
| 10
|
# generated using pymatgen
data_Ba2NbZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86491503
_cell_length_b 5.86491503
_cell_length_c 5.86491503
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NbZnO6
_chemical_formula_sum 'Ba2 Nb1 Zn1 O6'
_cell_volume 142.64947439
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.25651031 0.74348969 0.25651031 1
O O5 1 0.25651031 0.25651031 0.74348969 1
O O6 1 0.74348969 0.74348969 0.25651031 1
O O7 1 0.25651031 0.74348969 0.74348969 1
O O8 1 0.74348969 0.25651031 0.74348969 1
O O9 1 0.74348969 0.25651031 0.25651031 1
| 0.051787
| null | null | -0.006971
| 3,065.520881
| 134.00351
|
[
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[
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5.0493739078189845,
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10.43501234
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004940897>
|
Ba2NbZnO6
|
R-3m
|
Ba-Nb-O-Zn
| 20
|
# generated using pymatgen
data_Ba2NbZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91736772
_cell_length_b 5.91736772
_cell_length_c 10.43501234
_cell_angle_alpha 73.52874379
_cell_angle_beta 73.52874379
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NbZnO6
_chemical_formula_sum 'Ba4 Nb2 Zn2 O12'
_cell_volume 298.99264048
_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 0.13154279 0.13154279 0.60537163 1
Ba Ba1 1 0.86845721 0.86845721 0.39462837 1
Ba Ba2 1 0.28553108 0.28553108 0.14340676 1
Ba Ba3 1 0.71446892 0.71446892 0.85659324 1
Nb Nb4 1 0.40658828 0.40658828 0.78023515 1
Nb Nb5 1 0.59341172 0.59341172 0.21976485 1
Zn Zn6 1 0.00000000 0.00000000 0.00000000 1
Zn Zn7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.14864736 0.60993509 0.63148246 1
O O9 1 0.60993509 0.60993509 0.63148246 1
O O10 1 0.60993509 0.14864736 0.63148246 1
O O11 1 0.85135264 0.39006491 0.36851754 1
O O12 1 0.39006491 0.39006491 0.36851754 1
O O13 1 0.39006491 0.85135264 0.36851754 1
O O14 1 0.29830121 0.78874433 0.12421013 1
O O15 1 0.78874433 0.78874433 0.12421013 1
O O16 1 0.78874433 0.29830121 0.12421013 1
O O17 1 0.70169879 0.21125567 0.87578987 1
O O18 1 0.21125567 0.21125567 0.87578987 1
O O19 1 0.21125567 0.70169879 0.87578987 1
| 0.082467
| null | null | 0.006641
| 3,065.520881
| 99.154625
|
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[
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004703800>
|
Ba4Nb3ZnO12
|
Im-3m
|
Ba-Nb-O-Zn
| 20
|
# generated using pymatgen
data_Ba4Nb3ZnO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19924654
_cell_length_b 7.19924654
_cell_length_c 7.19924654
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Nb3ZnO12
_chemical_formula_sum 'Ba4 Nb3 Zn1 O12'
_cell_volume 287.23625028
_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 0.00000000 0.00000000 1
Ba Ba1 1 1.00000000 0.00000000 0.50000000 1
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1
Ba Ba3 1 1.00000000 0.50000000 1.00000000 1
Nb Nb4 1 0.50000000 0.50000000 1.00000000 1
Nb Nb5 1 0.50000000 0.00000000 0.50000000 1
Nb Nb6 1 0.00000000 0.50000000 0.50000000 1
Zn Zn7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.25000000 0.75000000 0.50000000 1
O O9 1 0.73894572 0.73894572 1.00000000 1
O O10 1 0.26105428 0.26105428 1.00000000 1
O O11 1 0.75000000 0.25000000 0.50000000 1
O O12 1 0.73894572 0.00000000 0.73894572 1
O O13 1 0.26105428 0.00000000 0.26105428 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 0.26105428 0.26105428 1
O O18 1 0.50000000 0.75000000 0.25000000 1
O O19 1 0.00000000 0.73894572 0.73894572 1
| 0.041262
| null | null | 0.002546
| 3,626.594231
| 144.38562
|
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[
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[
25,
25,
51,
51,
16,
16,
16,
16
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[
1,
1,
1
] |
alex<agm003632535>
|
MnSbS2
|
P2/c
|
Mn-S-Sb
| 8
|
# generated using pymatgen
data_MnSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23660256
_cell_length_b 6.06101587
_cell_length_c 8.03159151
_cell_angle_alpha 96.74639168
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSbS2
_chemical_formula_sum 'Mn2 Sb2 S4'
_cell_volume 156.46558575
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75099515 0.75000000 0.50000000 1
Mn Mn1 1 0.24900485 0.25000000 0.50000000 1
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.50000000 0.00000000 0.00000000 1
S S4 1 0.74036853 0.44865526 0.66117455 1
S S5 1 0.74036853 0.05134474 0.33882545 1
S S6 1 0.25963147 0.94865526 0.66117455 1
S S7 1 0.25963147 0.55134474 0.33882545 1
| 0.065268
| null | null | 0.02911
| 2,395.910663
| 57.530075
|
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[
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[
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41,
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8,
8,
8,
8,
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8,
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8
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[
1,
1,
1
] |
alex<agm004668493>
|
Ba3NbZn2O8
|
P-3m1
|
Ba-Nb-O-Zn
| 14
|
# generated using pymatgen
data_Ba3NbZn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87712627
_cell_length_b 5.87712627
_cell_length_c 7.63895030
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3NbZn2O8
_chemical_formula_sum 'Ba3 Nb1 Zn2 O8'
_cell_volume 228.50429059
_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 0.33333333 0.66666667 0.35161476 1
Ba Ba1 1 0.66666667 0.33333333 0.64838524 1
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 0.00000000 0.00000000 0.50000000 1
Zn Zn4 1 0.33333333 0.66666667 0.77792492 1
Zn Zn5 1 0.66666667 0.33333333 0.22207508 1
O O6 1 0.33333333 0.66666667 0.02136918 1
O O7 1 0.66666667 0.33333333 0.97863082 1
O O8 1 0.15950678 0.84049322 0.65733131 1
O O9 1 0.84049322 0.15950678 0.34266869 1
O O10 1 0.68098644 0.84049322 0.65733131 1
O O11 1 0.31901356 0.15950678 0.34266869 1
O O12 1 0.15950678 0.31901356 0.65733131 1
O O13 1 0.84049322 0.68098644 0.34266869 1
| 0.089244
| null | null | 0.004428
| 2,720.548208
| 95.288559
|
[
1.3992364999999998,
4.93718229936,
7.023317979410999,
4.1977095,
0.87597270064,
4.527033020589,
4.1977095,
4.93718229936,
10.302208520589,
1.3992365,
0.87597270064,
1.248142479411,
1.3992364999999998,
2.788622771895,
9.663936124328998,
4.1977095,
3.0245322281049996,
1.8864148756710002,
4.1977095,
2.788622771895,
7.661590375671,
1.3992364999999998,
3.0245322281049996,
3.888760624329,
1.3992364999999998,
5.25076713268,
4.005915834522001,
4.1977095,
0.56238786732,
7.544435165478,
4.1977095,
5.25076713268,
1.7692596654780006,
1.3992365,
0.56238786732,
9.781091334522,
1.3992364999999998,
3.825468724005,
0.12869401084200033,
4.1977095,
1.987686275995,
11.421656989158,
4.1977095,
3.825468724005,
5.646481489158,
1.3992364999999998,
1.987686275995,
5.903869510841999,
2.798473,
2.17131802929,
2.8875877500000002,
-2.2299819945982474e-16,
3.64183697071,
8.66276325,
2.7984729999999995,
3.64183697071,
8.66276325,
-1.3295488372504688e-16,
2.17131802929,
2.88758775
] |
[
5.596946,
0,
3.427141001950291e-16,
-3.559530831848716e-16,
5.813155,
3.559530831848716e-16,
0,
0,
11.550351
] |
[
57,
57,
57,
57,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-7018
|
LaGaS2O
|
Pbcm
|
Ga-La-O-S
| 20
|
# generated using pymatgen
data_LaGaS2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59694600
_cell_length_b 5.81315500
_cell_length_c 11.55035100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaS2O
_chemical_formula_sum 'La4 Ga4 S8 O4'
_cell_volume 375.80123402
_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 0.25000000 0.84931200 0.60806100 1
La La1 1 0.75000000 0.15068800 0.39193900 1
La La2 1 0.75000000 0.84931200 0.89193900 1
La La3 1 0.25000000 0.15068800 0.10806100 1
Ga Ga4 1 0.25000000 0.47970900 0.83667900 1
Ga Ga5 1 0.75000000 0.52029100 0.16332100 1
Ga Ga6 1 0.75000000 0.47970900 0.66332100 1
Ga Ga7 1 0.25000000 0.52029100 0.33667900 1
S S8 1 0.25000000 0.90325600 0.34682200 1
S S9 1 0.75000000 0.09674400 0.65317800 1
S S10 1 0.75000000 0.90325600 0.15317800 1
S S11 1 0.25000000 0.09674400 0.84682200 1
S S12 1 0.25000000 0.65807100 0.01114200 1
S S13 1 0.75000000 0.34192900 0.98885800 1
S S14 1 0.75000000 0.65807100 0.48885800 1
S S15 1 0.25000000 0.34192900 0.51114200 1
O O16 1 0.50000000 0.37351800 0.25000000 1
O O17 1 0.00000000 0.62648200 0.75000000 1
O O18 1 0.50000000 0.62648200 0.75000000 1
O O19 1 0.00000000 0.37351800 0.25000000 1
| 0.034012
| 1.9299
| null | -0.000003
| 2,199.802752
| 73.595757
|
[
5.044660486690455,
2.245502630959683,
5.403444739484897,
2.5654535405532832,
4.933306433417787,
1.881831735146353,
0.00825267757983482,
2.2739492228835103,
1.7085451740813202,
2.529965232763998,
4.920875817209434,
5.585016197369805,
5.069141588778504,
5.301257749311571,
4.015573463023305,
2.5403641675603446,
2.6372543962562327,
7.523781842086353,
2.5309740754647256,
2.651752047300388,
3.84742105861744,
0.00585584293313779,
5.294308978089812,
7.694054681417954,
3.534277403890023,
1.0616953361816976,
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0.075689560090807,
1.878010354846232,
3.468702663472138,
4.346734630414008,
7.274633258234312,
4.066854936880586,
3.726408178807176,
4.47830273695011,
0.9979068602920519,
3.700571915932718,
0.7237365972141557,
3.196946467776403,
2.7748011777955663,
2.0297049595443744,
1.8833505679658142,
2.762066206384696,
5.708219286299423,
4.126464472821797,
1.7003640737155727,
7.102892583886036,
0.8930274251423924,
1.72699340171648,
3.3798683369500724,
1.5647070621933492,
1.0596355226137844,
0.5432233850733541,
0.5952448941140207,
0.07967676191695472,
5.52450791317364,
1.6247422274446022,
4.378344456258771,
3.556426200881733
] |
[
5.073140305276897,
0,
0.0026357908136868105,
0.00005069449639056113,
5.309755801080969,
0.35011782872839053,
0,
0,
7.35228334
] |
[
3,
3,
3,
3,
25,
25,
52,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-753980
|
Li4Mn2TeWO12
|
P1
|
Li-Mn-O-Te-W
| 20
|
# generated using pymatgen
data_Li4Mn2TeWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07314099
_cell_length_b 5.32128642
_cell_length_c 7.35228334
_cell_angle_alpha 86.22745811
_cell_angle_beta 89.97023152
_cell_angle_gamma 89.99749552
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn2TeWO12
_chemical_formula_sum 'Li4 Mn2 Te1 W1 O12'
_cell_volume 198.04945765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.99438193 0.42290130 0.71443907 1
Li Li1 1 0.50568411 0.92910232 0.21152661 1
Li Li2 1 0.00162246 0.42825872 0.21198855 1
Li Li3 1 0.49868880 0.92676123 0.71531875 1
Mn Mn4 1 0.99920181 0.99839954 0.49826457 1
Mn Mn5 1 0.50074290 0.49668092 0.99949428 1
Te Te6 1 0.49889193 0.49941130 0.49933512 1
W W7 1 0.00114432 0.99709086 0.99900290 1
O O8 1 0.69666263 0.19995182 0.57783110 1
O O9 1 0.88408066 0.01425481 0.25443650 1
O O10 1 0.68373058 0.81863174 0.95021005 1
O O11 1 0.80163747 0.70180406 0.57539617 1
O O12 1 0.19669701 0.69693825 0.06517807 1
O O13 1 0.63016589 0.52258546 0.25095299 1
O O14 1 0.37123440 0.52018705 0.75148274 1
O O15 1 0.81339131 0.32023395 0.95053859 1
O O16 1 0.17602725 0.32524912 0.44415166 1
O O17 1 0.30842769 0.19956389 0.06427113 1
O O18 1 0.11733248 0.01500573 0.75064366 1
O O19 1 0.32025537 0.82458490 0.44433546 1
| 0.052715
| 1.1175
| null | null | 2,848.55933
| 124.061356
|
[
1.1497738595476092,
3.9199157084090053,
2.0880423125073424,
3.342219875054337,
2.3488902477388023,
-1.6788680874926578,
3.310107902054308,
9.077519414364951e-17,
1.9857487562536713,
-1.0641110347533353,
3.1344029780739042,
5.752659156253671,
0,
0,
3.7669104,
0,
0,
0,
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6.005716707780198,
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3.440293818787406,
4.883796818934546,
4.49785573592414,
0.735790806227278,
0.7979466820222965,
4.172022008741446,
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3.694047052579649,
2.0967839474063625,
2.0880423125073415,
2.561445529406374,
5.774905541280791,
0.0978779013404668,
4.644929751197224,
4.28195805879441,
-3.669032498659534,
-0.15293601659527728,
1.9868478973533983,
4.078206723674217,
1.9305482051955705,
0.4939004148670177,
0.3112963236742176
] |
[
6.620215804108616,
0,
-3.5623232874926574,
-2.1282220695066707,
6.2688059561478084,
-3.562323287492658,
0,
0,
7.5338208
] |
[
55,
55,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-699398
|
CsMnMo(OF)3
|
C2/c
|
Cs-F-Mn-Mo-O
| 18
|
# generated using pymatgen
data_CsMnMo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51780583
_cell_length_b 7.51780583
_cell_length_c 7.53382080
_cell_angle_alpha 118.28459518
_cell_angle_beta 118.28459518
_cell_angle_gamma 91.41855651
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnMo(OF)3
_chemical_formula_sum 'Cs2 Mn2 Mo2 O6 F6'
_cell_volume 312.65995347
_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 0.37469500 0.62530500 0.25000000 1
Cs Cs1 1 0.62530500 0.37469500 0.75000000 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1
Mo Mo4 1 0.00000000 0.00000000 0.50000000 1
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.04196800 0.95803200 0.25000000 1
O O7 1 0.95803200 0.04196800 0.75000000 1
O O8 1 0.71749800 0.96836600 0.89481600 1
O O9 1 0.03163400 0.28250200 0.60518400 1
O O10 1 0.96836600 0.71749800 0.39481600 1
O O11 1 0.28250200 0.03163400 0.10518400 1
F F12 1 0.33447900 0.66552100 0.75000000 1
F F13 1 0.66552100 0.33447900 0.25000000 1
F F14 1 0.07878700 0.31694200 0.22843800 1
F F15 1 0.31694200 0.07878700 0.72843800 1
F F16 1 0.68305800 0.92121300 0.27156200 1
F F17 1 0.92121300 0.68305800 0.77156200 1
| 0.08111
| 0
| null | null | 3,895.023294
| 42.1838
|
[
1.2513587552066923,
6.519576641291245,
4.787995997083973,
6.415193966155449,
1.7076488785770838,
8.593386677083974,
2.999970452009516,
3.293064581604513,
7.0098797595536615,
3.0734865810990373,
3.224558463937728,
3.204489079553661,
3.765650952840227,
0.003499081208795188,
5.471314438206408,
-0.2618554599319099,
3.7565371101986558,
9.276705118206408,
5.471504898010418,
0.37938316133017275,
5.476367456572557,
-0.007108385483406072,
5.484637353819184,
9.281758136572558,
5.059777289312894,
3.184862887459336,
11.530268067479062,
2.774125682844229,
1.1798368204785006,
6.44250184914161,
2.820409969553597,
5.271620759596145,
7.7248773874790615,
0.9814258476157723,
2.850366911961413,
2.6371111691416105,
3.603996518284339,
2.6052159434869946,
8.893278456383362,
2.34478517508926,
3.778613965290196,
5.0878877763833605,
5.196962635651813,
3.7079465875002517,
6.5305857345292955,
3.332526684851983,
5.4453240883225,
10.335976414529297,
3.24777406654019,
1.101242839388643,
3.839305268216286,
0.8696516913261026,
3.3172998228030903,
7.644695948216286
] |
[
6.700413864614097,
0,
3.2513087439805,
-0.4721433266161546,
6.683758421445576,
3.2513087439805006,
0,
0,
7.61078136
] |
[
55,
55,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003222034>
|
CsMnMo(OF)3
|
Cc
|
Cs-F-Mn-Mo-O
| 18
|
# generated using pymatgen
data_CsMnMo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44758716
_cell_length_b 7.44758716
_cell_length_c 7.61078136
_cell_angle_alpha 64.11548400
_cell_angle_beta 64.11548400
_cell_angle_gamma 82.32532819
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnMo(OF)3
_chemical_formula_sum 'Cs2 Mn2 Mo2 O6 F6'
_cell_volume 340.84083414
_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 0.25549231 0.97543571 0.10325733 1
Cs Cs1 1 0.97543571 0.25549231 0.60325733 1
Mn Mn2 1 0.48244689 0.49269653 0.50446692 1
Mn Mn3 1 0.49269653 0.48244689 0.00446692 1
Mo Mo4 1 0.56203963 0.00052352 0.47856426 1
Mo Mo5 1 0.00052352 0.56203963 0.97856426 1
O O6 1 0.82059180 0.05676195 0.34475035 1
O O7 1 0.05676195 0.82059180 0.84475035 1
O O8 1 0.78872102 0.47650778 0.97448846 1
O O9 1 0.42646169 0.17652296 0.58890308 1
O O10 1 0.47650778 0.78872102 0.47448846 1
O O11 1 0.17652296 0.42646169 0.08890308 1
F F12 1 0.56534269 0.38978308 0.76048298 1
F F13 1 0.38978308 0.56534269 0.26048298 1
F F14 1 0.81470989 0.55476969 0.27303173 1
F F15 1 0.55476969 0.81470989 0.77303173 1
F F16 1 0.49632252 0.16476401 0.22204144 1
F F17 1 0.16476401 0.49632252 0.72204144 1
| 0.042837
| null | null | 0.029358
| 3,895.023294
| 26.224739
|
[
2.47475142,
2.47475142,
3.030696405188367e-16,
0,
0,
0.5677783701783432,
0,
0,
4.956622549821657,
-1.5153482025941835e-16,
2.47475142,
2.1941646527387846,
2.47475142,
0,
2.1941646527387846,
-1.5153482025941835e-16,
2.47475142,
3.330236267261215,
2.47475142,
0,
3.330236267261215
] |
[
4.94950284,
0,
3.030696405188367e-16,
-3.030696405188367e-16,
4.94950284,
3.030696405188367e-16,
0,
0,
5.52440092
] |
[
37,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] |
alex<agm003299388>
|
RbN6
|
P4/mmm
|
N-Rb
| 7
|
# generated using pymatgen
data_RbN6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94950284
_cell_length_b 4.94950284
_cell_length_c 5.52440092
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbN6
_chemical_formula_sum 'Rb1 N6'
_cell_volume 135.33444430
_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 0.50000000 0.50000000 0.00000000 1
N N1 1 0.00000000 0.00000000 0.10277646 1
N N2 1 0.00000000 0.00000000 0.89722354 1
N N3 1 0.00000000 0.50000000 0.39717694 1
N N4 1 0.50000000 0.00000000 0.39717694 1
N N5 1 0.00000000 0.50000000 0.60282306 1
N N6 1 0.50000000 0.00000000 0.60282306 1
| 0
| null | null | 0.002092
| 3,273.160559
| 6.358144
|
[
0,
0,
0,
2.6919960984084232,
0.12618588039447742,
3.105721384544107,
2.000507882212087,
2.1661831425779723,
5.697236498115184,
2.1775308691788995,
4.77184375772707,
3.693338784223785,
2.8690190853752355,
2.7318464955435755,
1.1018236706527085
] |
[
4.536765351684157,
0,
0.40077482406180076,
0.3327616159031655,
4.898029638121548,
1.3157142747060913,
0,
0,
5.08257107
] |
[
37,
7,
7,
7,
7
] |
[
1,
1,
1
] |
alex<agm003297356>
|
RbN4
|
C2/m
|
N-Rb
| 5
|
# generated using pymatgen
data_RbN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55443304
_cell_length_b 5.08257107
_cell_length_c 5.08257107
_cell_angle_alpha 74.99710468
_cell_angle_beta 84.95163406
_cell_angle_gamma 84.95163406
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbN4
_chemical_formula_sum 'Rb1 N4'
_cell_volume 112.94088495
_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
N N1 1 0.59148382 0.02576258 0.55774397 1
N N2 1 0.40851618 0.44225603 0.97423742 1
N N3 1 0.40851618 0.97423742 0.44225603 1
N N4 1 0.59148382 0.55774397 0.02576258 1
| 0
| null | null | 0.003402
| 3,822.196748
| 7.285905
|
[
1.8918400000000004,
1.0922543332637016,
5.349315406638001,
-2.1403915676880096e-16,
2.1845086665274036,
1.4042055933620017,
0,
0,
3.3767605,
1.8918400000000004,
1.0922543332637016,
0.8476344207100002,
-2.1403915676880096e-16,
2.1845086665274036,
5.905886579290001
] |
[
3.783680000000001,
0,
1.0718293108126356e-15,
-1.8918400000000015,
3.2767629997911047,
2.316835800498929e-16,
0,
0,
6.753521
] |
[
69,
69,
34,
8,
8
] |
[
1,
1,
1
] |
mp-753920
|
Tm2SeO2
|
P-3m1
|
O-Se-Tm
| 5
|
# generated using pymatgen
data_Tm2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78368000
_cell_length_b 3.78368000
_cell_length_c 6.75352100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2SeO2
_chemical_formula_sum 'Tm2 Se1 O2'
_cell_volume 83.73165688
_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 0.33333333 0.66666667 0.20792200 1
Tm Tm1 1 0.66666667 0.33333333 0.79207800 1
Se Se2 1 0.00000000 0.00000000 0.50000000 1
O O3 1 0.33333333 0.66666667 0.87449000 1
O O4 1 0.66666667 0.33333333 0.12551000 1
| 0.019037
| 2.1129
| null | -0.00001
| 2,703.524759
| 108.78801
|
[
-6.580603454745908e-16,
2.183447473638622,
5.36688720071591,
1.8909209800000004,
1.0917237368193105,
12.13895641571591,
1.8909209800000004,
1.0917237368193105,
8.177251229284092,
-6.580603454745908e-16,
2.183447473638622,
1.4051820142840916,
0,
0,
10.1581038225,
0,
0,
3.3860346075000014,
1.8909209800000004,
1.0917237368193105,
5.91702017119658,
-6.580603454745908e-16,
2.183447473638622,
12.68908938619658,
-6.580603454745908e-16,
2.183447473638622,
7.6271182588034225,
1.8909209800000004,
1.0917237368193105,
0.8550490438034224
] |
[
3.7818419600000004,
0,
1.0713086364568639e-15,
-1.8909209800000013,
3.2751712104579322,
2.3157103255975764e-16,
0,
0,
13.54413843
] |
[
69,
69,
69,
69,
34,
34,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002228337>
|
Tm2SeO2
|
P6_3/mmc
|
O-Se-Tm
| 10
|
# generated using pymatgen
data_Tm2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78184196
_cell_length_b 3.78184196
_cell_length_c 13.54413843
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2SeO2
_chemical_formula_sum 'Tm4 Se2 O4'
_cell_volume 167.76013498
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.66666667 0.33333333 0.60374835 1
Tm Tm1 1 0.33333333 0.66666667 0.10374835 1
Tm Tm2 1 0.33333333 0.66666667 0.39625165 1
Tm Tm3 1 0.66666667 0.33333333 0.89625165 1
Se Se4 1 0.00000000 0.00000000 0.25000000 1
Se Se5 1 0.00000000 0.00000000 0.75000000 1
O O6 1 0.33333333 0.66666667 0.56313056 1
O O7 1 0.66666667 0.33333333 0.06313056 1
O O8 1 0.66666667 0.33333333 0.43686944 1
O O9 1 0.33333333 0.66666667 0.93686944 1
| 0.016033
| null | null | 0
| 2,703.524759
| 106.919113
|
[
-1.1319306847969222,
3.79054487576017,
1.7882547550000003,
3.311917284515208,
2.0724620038531443,
5.364764265000001,
3.47928759031294,
0.5937450064264452,
1.7882547550000003,
-1.2993009905946546,
5.269261873186869,
5.364764265000001,
0.9938475464548636,
4.382062643133187,
1.7882547550000005,
1.1861390532634213,
1.4809442364801264,
5.364764265000001,
0.8367886055758774,
0.22242014295631782,
1.788254755,
1.3431979941424077,
5.640586736656996,
5.364764265000001,
-1.156705939329726,
4.056673735004005,
6.633977719710299,
3.3366925390480113,
1.8063331446093092,
3.0574682097102994,
-1.156705939329726,
4.056673735004005,
4.095550810289701,
3.3366925390480113,
1.8063331446093092,
0.5190413002897014
] |
[
4.30057294,
0,
2.6333414427353614e-16,
-2.120586340281715,
5.863006879613314,
3.817665074377907e-16,
0,
0,
7.15301902
] |
[
69,
69,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002364181>
|
TmSeO4
|
P2_1/m
|
O-Se-Tm
| 12
|
# generated using pymatgen
data_TmSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30057294
_cell_length_b 6.23472021
_cell_length_c 7.15301902
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.88451073
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSeO4
_chemical_formula_sum 'Tm2 Se2 O8'
_cell_volume 180.35828685
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.05558992 0.64651892 0.25000000 1
Tm Tm1 1 0.94441008 0.35348108 0.75000000 1
Se Se2 1 0.85896433 0.10126971 0.25000000 1
Se Se3 1 0.14103567 0.89873029 0.75000000 1
O O4 1 0.59963925 0.74740875 0.25000000 1
O O5 1 0.40036075 0.25259125 0.75000000 1
O O6 1 0.21328218 0.03793619 0.25000000 1
O O7 1 0.78671782 0.96206381 0.75000000 1
O O8 1 0.07221112 0.69191011 0.92743745 1
O O9 1 0.92778888 0.30808989 0.42743745 1
O O10 1 0.07221112 0.69191011 0.57256255 1
O O11 1 0.92778888 0.30808989 0.07256255 1
| 0.019369
| null | null | 0.009492
| 2,262.704016
| 56.006428
|
[
2.445498891314204,
1.4524361068045097,
4.844106254912777,
0,
0,
0,
0.555877304638734,
0.3301478774241382,
5.636261594233872,
4.335120477989674,
2.5747243361848815,
4.051950915591682
] |
[
3.308132954180519,
0,
0.6863592649127779,
1.582864828447889,
2.9048722136090195,
0.6863592649127779,
0,
0,
8.31549398
] |
[
25,
51,
16,
16
] |
[
1,
1,
1
] |
alex<agm002780363>
|
MnSbS2
|
R-3m
|
Mn-S-Sb
| 4
|
# generated using pymatgen
data_MnSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37858442
_cell_length_b 3.37858442
_cell_length_c 8.31549398
_cell_angle_alpha 78.27877957
_cell_angle_beta 78.27877957
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSbS2
_chemical_formula_sum 'Mn1 Sb1 S2'
_cell_volume 79.90943131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.88634685 0.88634685 0.34095944 1
S S3 1 0.11365315 0.11365315 0.65904056 1
| 0.05025
| null | null | 0.029808
| 2,395.910663
| 52.731365
|
[
4.4760051272402155,
1.1380023194373818,
9.16990969752861,
2.1601914990739153,
1.1380023194373818,
14.538566860348137,
5.478289812014324,
4.688196679346091,
7.40523935170544,
7.794103440180624,
4.688196679346091,
2.0365821888859124,
5.263960569708054,
3.1250274879724853,
14.771058063231045,
8.008432682767694,
3.1250274879724853,
9.860816107465379,
4.690334369546486,
2.7011715108109877,
1.8040909860030045,
1.9458622564868457,
2.7011715108109877,
6.71433294176867,
4.141179144443372,
2.2977247087422286,
6.628900830044064,
2.4950174816624324,
2.2977247087422286,
1.8895230977547293,
5.813115794811167,
3.528474290041244,
9.946248219189986,
7.4592774575921075,
3.528474290041244,
14.68562595147932,
0.7992170682377885,
0.9321219254173702,
6.01507973023368,
5.836979558113326,
0.9321219254173702,
2.503344197656905,
9.15507787101675,
4.894077073366102,
10.56006931900037,
4.117315381141214,
4.894077073366102,
14.071804851577145,
5.226024751570735,
4.481395745884272,
2.9609363896949215,
8.046368500661362,
4.481395745884272,
6.48088515091033,
4.728270187683805,
1.344803252899201,
13.614212659539128,
1.9079264385931776,
1.344803252899201,
10.09426389832372
] |
[
6.636196626518555,
0,
0.9233976129532394,
3.318098312735984,
5.826198998783473,
0.4616988062808094,
0,
0,
15.19005263
] |
[
80,
80,
80,
80,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-7293
|
HgPSe3
|
C2/c
|
Hg-P-Se
| 20
|
# generated using pymatgen
data_HgPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70013200
_cell_length_b 6.72067980
_cell_length_c 15.19005263
_cell_angle_alpha 86.06077872
_cell_angle_beta 82.07840726
_cell_angle_gamma 60.10108652
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPSe3
_chemical_formula_sum 'Hg4 P4 Se12'
_cell_volume 587.30518972
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.57682100 0.19532500 0.56267700 1
Hg Hg1 1 0.22785400 0.19532500 0.93732300 1
Hg Hg2 1 0.42317900 0.80467500 0.43732300 1
Hg Hg3 1 0.77214600 0.80467500 0.06267700 1
P P4 1 0.52503200 0.53637500 0.92419700 1
P P5 1 0.93859300 0.53637500 0.57580300 1
P P6 1 0.47496800 0.46362500 0.07580300 1
P P7 1 0.06140700 0.46362500 0.42419700 1
Se Se8 1 0.42684000 0.39437800 0.39846300 1
Se Se9 1 0.17878200 0.39437800 0.10153700 1
Se Se10 1 0.57316000 0.60562200 0.60153700 1
Se Se11 1 0.82121800 0.60562200 0.89846300 1
Se Se12 1 0.04043900 0.15998800 0.38866700 1
Se Se13 1 0.79957300 0.15998800 0.11133300 1
Se Se14 1 0.95956100 0.84001200 0.61133300 1
Se Se15 1 0.20042700 0.84001200 0.88866700 1
Se Se16 1 0.40291300 0.76918000 0.14705400 1
Se Se17 1 0.82790700 0.76918000 0.35294600 1
Se Se18 1 0.59708700 0.23082000 0.85294600 1
Se Se19 1 0.17209300 0.23082000 0.64705400 1
| 0
| 1.2066
| null | -0.000001
| 2,625.431879
| 10.772428
|
[
-1.7582403476096529,
4.279204340518584,
2.233163213795688,
4.692814712581229,
1.395587854865862,
3.2828438178173474,
1.5254588258696395,
3.166213135525872,
3.878272517077574,
1.4091155391019357,
2.5085790598585738,
1.63773451453546,
2.776257513632399,
0.7505746872848652,
1.384010387348286,
0.15831685133917683,
4.924217508099581,
4.131996644264748,
-0.65986063106661,
1.9645931395214893,
1.2142084111470914,
3.594434996038186,
3.7101990558629563,
4.301798620465943,
0.9080530048448872,
1.4483328351530043,
5.147479613849088,
2.0265213601266887,
4.226459360231441,
0.3685274177639469
] |
[
6.412253150400124,
0,
-1.664671752435166,
-3.4776787854285485,
5.674792195384446,
-0.7729956959517995,
0,
0,
7.95367448
] |
[
80,
80,
15,
15,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002179021>
|
HgPSe3
|
P-1
|
Hg-P-Se
| 10
|
# generated using pymatgen
data_HgPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62481113
_cell_length_b 6.70037600
_cell_length_c 7.95367448
_cell_angle_alpha 96.62473683
_cell_angle_beta 104.55317252
_cell_angle_gamma 118.25427272
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPSe3
_chemical_formula_sum 'Hg2 P2 Se6'
_cell_volume 289.41993055
_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
Hg Hg0 1 0.13477031 0.75407243 0.38226436 1
Hg Hg1 1 0.86522969 0.24592757 0.61773564 1
P P2 1 0.54049752 0.55794345 0.65495657 1
P P3 1 0.45950248 0.44205655 0.34504343 1
Se Se4 1 0.50469493 0.13226470 0.29249397 1
Se Se5 1 0.49530507 0.86773530 0.70750603 1
Se Se6 1 0.08485310 0.34619649 0.20406535 1
Se Se7 1 0.91514690 0.65380351 0.79593465 1
Se Se8 1 0.28003164 0.25522218 0.73059641 1
Se Se9 1 0.71996836 0.74477782 0.26940359 1
| 0.000248
| null | null | -0
| 2,625.431879
| 11.278193
|
[
3.1560004992271344,
3.250282125249794,
6.4231532863551335,
0.015759142709028593,
2.377780368474022,
1.0708378466682853,
3.1546431601800258,
4.662292429021429,
1.4470978121836642,
0.014401680243718476,
0.965770064702388,
6.0468933208397555,
1.6322856787438373,
5.23762196165172,
5.463378250684546,
4.772527102505277,
0.3904405320720968,
2.0306128823388736,
2.280902043450509,
2.860965460977069,
2.4051772407392034,
-0.8593393136718204,
2.7670970327467472,
5.088813892284216,
1.4056358064928263,
0,
4.438489725,
-1.544864128387172,
4.2515962186312946,
-0.1013144065335968,
1.5953772938439443,
1.3764662750925214,
7.595305539557016
] |
[
6.28048284,
0,
3.8456866035529393e-16,
-3.140241424367407,
5.628062493723816,
-1.382988316976581,
0,
0,
8.87697945
] |
[
80,
80,
15,
15,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002177966>
|
Hg2P2Se7
|
C2
|
Hg-P-Se
| 11
|
# generated using pymatgen
data_Hg2P2Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28048284
_cell_length_b 6.59157495
_cell_length_c 8.87697945
_cell_angle_alpha 102.11130669
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.45069255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2P2Se7
_chemical_formula_sum 'Hg2 P2 Se7'
_cell_volume 313.77414813
_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
Hg Hg0 1 0.79126597 0.57751351 0.81354787 1
Hg Hg1 1 0.21375247 0.42248649 0.18645213 1
P P2 1 0.91649358 0.82840097 0.29207758 1
P P3 1 0.08809260 0.17159903 0.70792242 1
Se Se4 1 0.72521118 0.93062612 0.76044147 1
Se Se5 1 0.79458506 0.06937388 0.23955853 1
Se Se6 1 0.61734270 0.50833932 0.35014214 1
Se Se7 1 0.10900339 0.49166068 0.64985786 1
Se Se8 1 0.22381015 1.00000000 0.50000000 1
Se Se9 1 0.13173546 0.75542804 0.10627869 1
Se Se10 1 0.37630742 0.24457196 0.89372131 1
| 0
| null | null | -0.000077
| 2,569.045364
| 9.905136
|
[
0,
0,
0,
2.5334251177272122,
1.521424097095994,
4.569019677175894,
3.081988925181245,
1.8508588175522385,
2.333720876304858,
1.984861310273181,
1.1919893766397502,
6.804318478046929
] |
[
3.4471017316627974,
0,
0.8459518921758934,
1.6197485037916275,
3.042848194191988,
0.8459518921758934,
0,
0,
7.44613557
] |
[
24,
79,
16,
16
] |
[
1,
1,
1
] |
mp-7113
|
CrAuS2
|
R-3m
|
Au-Cr-S
| 4
|
# generated using pymatgen
data_CrAuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54938656
_cell_length_b 3.54938656
_cell_length_c 7.44613557
_cell_angle_alpha 76.21156143
_cell_angle_beta 76.21156143
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAuS2
_chemical_formula_sum 'Cr1 Au1 S2'
_cell_volume 78.10257023
_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
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.39173475 0.39173475 0.82479575 1
S S3 1 0.60826525 0.60826525 0.17520425 1
| 0
| 0.5956
| null | null | 1,514.824926
| 55.345985
|
[
2.6089033935835575,
1.3756287803722949,
8.367560107972023,
0.7290973739924302,
4.845304613132378,
-0.13236263325123573,
2.602298013331688,
4.058997294993569,
2.886721186676093,
0.7357027542442995,
2.1619360985111054,
5.348476288044695,
2.3484180252041176,
0.7866308066752725,
2.946790551623447,
0.98958274237187,
5.434302586829401,
5.288406923097341,
2.24208674532041,
4.183098695260593,
7.267226761540873,
1.0959140222555777,
2.0378346982440805,
0.9679707131799151,
1.6187331388311923,
0.9634359546520689,
1.7331524457409684,
1.7192676287447957,
5.257497438852606,
6.50204502897982,
0.816020915342172,
4.383605599466643,
4.419413472023953,
2.5219798522338155,
1.8373277940380313,
3.815784002696836,
0.7205739105556201,
0.4911613542173745,
6.8758183190206985,
2.617426857020367,
5.729772039287299,
1.3593791557000898,
0.8633474769406407,
1.7954049238992034,
-0.35337529432933235,
2.474653290635347,
4.425528469605471,
8.58857276905012,
0.8771564153043577,
3.2691253820202797,
1.543550281897274,
2.46084435227163,
2.9518080114843936,
6.691647192823514
] |
[
3.5218094640034616,
0,
-0.08126823035263614,
-0.18380869642747402,
6.220933393504674,
-1.761575614926576,
0,
0,
10.07804132
] |
[
48,
48,
48,
48,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-7210
|
Cd2B2O5
|
P-1
|
B-Cd-O
| 18
|
# generated using pymatgen
data_Cd2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52274700
_cell_length_b 6.46814862
_cell_length_c 10.07804132
_cell_angle_alpha 105.80392648
_cell_angle_beta 91.32190581
_cell_angle_gamma 91.26788963
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2B2O5
_chemical_formula_sum 'Cd4 B4 O10'
_cell_volume 220.79922371
_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
Cd Cd0 1 0.75232600 0.22112900 0.87499500 1
Cd Cd1 1 0.24767400 0.77887100 0.12500500 1
Cd Cd2 1 0.77296300 0.65247400 0.40671800 1
Cd Cd3 1 0.22703700 0.34752600 0.59328200 1
B B4 1 0.67342100 0.12644900 0.31993000 1
B B5 1 0.32657900 0.87355100 0.68007000 1
B B6 1 0.67172400 0.67242300 0.84404700 1
B B7 1 0.32827600 0.32757700 0.15595300 1
O O8 1 0.46771400 0.15487000 0.20281500 1
O O9 1 0.53228600 0.84513000 0.79718500 1
O O10 1 0.26848200 0.70465400 0.56385300 1
O O11 1 0.73151800 0.29534600 0.43614700 1
O O12 1 0.20872400 0.07895300 0.69774100 1
O O13 1 0.79127600 0.92104700 0.30225900 1
O O14 1 0.26020600 0.28860700 0.01748100 1
O O15 1 0.73979400 0.71139300 0.98251900 1
O O16 1 0.27649100 0.52550400 0.24724400 1
O O17 1 0.72350900 0.47449600 0.75275600 1
| 0
| 2.4657
| null | 0.000011
| 1,150.318434
| 93.638954
|
[
2.910071475354268,
3.5580327390695614,
0.0897754580899294,
0.929762842440335,
1.1367854315167123,
2.0875626145633466,
2.3950021149089826,
1.7952924447171835e-17,
-1.066690898889111,
4.314919273806283,
2.347409085293137,
3.244028972139147,
0,
0,
0,
0.4848736234369687,
3.5211136279397053,
1.088669036028258,
3.354960694357633,
1.1737045426465686,
1.0886690366250182,
1.919917158897301,
2.347409085293137,
4.310719871028258
] |
[
4.790004229817965,
0,
-2.1333817977782226,
-0.9501699120233634,
4.694818170586274,
-2.1333817989717425,
0,
0,
6.444101669403241
] |
[
21,
21,
21,
21,
15,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002305780>
|
Sc4PS3
|
I4/mmm
|
P-S-Sc
| 8
|
# generated using pymatgen
data_Sc4PS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24361120
_cell_length_b 5.24361120
_cell_length_c 6.44410167
_cell_angle_alpha 114.00733199
_cell_angle_beta 114.00733199
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4PS3
_chemical_formula_sum 'Sc4 P1 S3'
_cell_volume 144.91624007
_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
Sc Sc0 1 0.75786380 0.75786380 0.51572761 1
Sc Sc1 1 0.24213620 0.24213620 0.48427239 1
Sc Sc2 1 1.00000000 0.50000000 1.00000000 1
Sc Sc3 1 0.50000000 1.00000000 0.00000000 1
P P4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.75000000 0.25000000 0.50000000 1
S S6 1 0.25000000 0.75000000 0.50000000 1
S S7 1 0.50000000 0.50000000 0.00000000 1
| 0
| null | null | 0.000002
| 3,463.823754
| 85.950691
|
[
2.62413621,
0,
1.6068200050515834e-16,
-1.6068200050515834e-16,
2.62413621,
1.6068200050515834e-16,
0,
0,
2.62413621,
2.62413621,
2.62413621,
2.6241362100000005,
0,
0,
0,
-1.6068200050515834e-16,
2.62413621,
2.62413621,
2.62413621,
0,
2.62413621,
2.62413621,
2.62413621,
3.2136400101031667e-16
] |
[
5.24827242,
0,
3.2136400101031667e-16,
-3.2136400101031667e-16,
5.24827242,
3.2136400101031667e-16,
0,
0,
5.24827242
] |
[
21,
21,
21,
21,
15,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003562686>
|
Sc4PS3
|
Pm-3m
|
P-S-Sc
| 8
|
# generated using pymatgen
data_Sc4PS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24827242
_cell_length_b 5.24827242
_cell_length_c 5.24827242
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4PS3
_chemical_formula_sum 'Sc4 P1 S3'
_cell_volume 144.56032295
_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
Sc Sc0 1 0.50000000 0.00000000 0.00000000 1
Sc Sc1 1 0.00000000 0.50000000 0.00000000 1
Sc Sc2 1 0.00000000 0.00000000 0.50000000 1
Sc Sc3 1 0.50000000 0.50000000 0.50000000 1
P P4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.00000000 0.50000000 0.50000000 1
S S6 1 0.50000000 0.00000000 0.50000000 1
S S7 1 0.50000000 0.50000000 0.00000000 1
| 0.004952
| null | null | -0.000129
| 3,463.823754
| 86.841171
|
[
1.824111134534468,
3.3046705158549394,
1.4985595450471019,
1.824111134534468,
3.3046705158549394,
4.557972244952899,
-3.7616445040275036e-10,
2.6702764579475207,
10.6145040349529,
-3.7616445040275036e-10,
2.6702764579475207,
7.555091335047102,
1.8241111342414627,
5.384624005274869,
9.084797685000002,
-8.315939405332395e-11,
0.5903229685275909,
3.028265895,
1.824111135,
0,
1.1169459313833977e-16,
1.824111135,
0,
6.05653179,
1.8241111348206713,
1.2729991389430333,
9.084797685,
-6.623681565137179e-10,
4.7019478348594275,
3.0282658950000005,
1.8010606517621935e-8,
1.6362830251371216,
5.287578403567039,
1.824111116147697,
4.338663948665339,
11.344110193567039,
1.8010606517621935e-8,
1.6362830251371216,
0.7689533864329616,
1.824111116147697,
4.338663948665339,
6.825485176432962
] |
[
3.64822227,
0,
2.2338918627667954e-16,
-1.8241111358416968,
5.97494697380246,
3.825300122600723e-16,
0,
0,
12.11306358
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
15,
15,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003453708>
|
Sc4PS2
|
Cmcm
|
P-S-Sc
| 14
|
# generated using pymatgen
data_Sc4PS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64822227
_cell_length_b 6.24718919
_cell_length_c 12.11306358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.97707800
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4PS2
_chemical_formula_sum 'Sc8 P2 S4'
_cell_volume 264.03976820
_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
Sc Sc0 1 0.77654392 0.55308784 0.12371433 1
Sc Sc1 1 0.77654392 0.55308784 0.37628567 1
Sc Sc2 1 0.22345608 0.44691216 0.87628567 1
Sc Sc3 1 0.22345608 0.44691216 0.62371433 1
Sc Sc4 1 0.95060015 0.90120030 0.75000000 1
Sc Sc5 1 0.04939985 0.09879970 0.25000000 1
Sc Sc6 1 0.50000000 0.00000000 0.00000000 1
Sc Sc7 1 0.50000000 0.00000000 0.50000000 1
P P8 1 0.60652807 0.21305614 0.75000000 1
P P9 1 0.39347193 0.78694386 0.25000000 1
S S10 1 0.13692867 0.27385733 0.43651867 1
S S11 1 0.86307133 0.72614267 0.93651867 1
S S12 1 0.13692867 0.27385733 0.06348133 1
S S13 1 0.86307133 0.72614267 0.56348133 1
| 0.023351
| null | null | 0.00024
| 3,751.181456
| 69.705139
|
[
4.757828616231669,
2.893301501871348,
3.408064376495138,
3.836790566100051,
2.333205502483061,
6.667055824249278,
1.7103783825658774,
1.0401047919556212,
0.6957201798721601,
2.5870184617292007,
1.5732017700583645,
4.341531286145193
] |
[
3.5319016287083187,
0,
0.9981663887163131,
1.6249026985934527,
3.1359241596339973,
0.9981663887163132,
0,
0,
6.7477053
] |
[
21,
21,
15,
16
] |
[
1,
1,
1
] |
alex<agm005113912>
|
Sc2PS
|
R3m
|
P-S-Sc
| 4
|
# generated using pymatgen
data_Sc2PS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67024049
_cell_length_b 3.67024049
_cell_length_c 6.74770530
_cell_angle_alpha 74.21894209
_cell_angle_beta 74.21894209
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2PS
_chemical_formula_sum 'Sc2 P1 S1'
_cell_volume 74.73607015
_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
Sc Sc0 1 0.07736879 0.07736879 0.76789362 1
Sc Sc1 1 0.25597515 0.25597515 0.23207455 1
P P2 1 0.66832591 0.66832591 0.99502226 1
S S3 1 0.49832914 0.49832914 0.50501257 1
| 0.084524
| null | null | 0.001011
| 3,887.754926
| 84.695137
|
[
2.647402265,
0,
1.6210663549438517e-16,
-1.6210663549438517e-16,
2.647402265,
1.6210663549438517e-16,
0,
0,
2.647402265,
2.647402265,
2.647402265,
2.6474022650000006,
-1.6210663549438517e-16,
2.647402265,
2.647402265,
2.647402265,
0,
2.647402265,
2.647402265,
2.647402265,
3.2421327098877034e-16,
0,
0,
0
] |
[
5.29480453,
0,
3.2421327098877034e-16,
-3.2421327098877034e-16,
5.29480453,
3.2421327098877034e-16,
0,
0,
5.29480453
] |
[
21,
21,
21,
21,
15,
15,
15,
16
] |
[
1,
1,
1
] |
alex<agm003562687>
|
Sc4P3S
|
Pm-3m
|
P-S-Sc
| 8
|
# generated using pymatgen
data_Sc4P3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29480453
_cell_length_b 5.29480453
_cell_length_c 5.29480453
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4P3S
_chemical_formula_sum 'Sc4 P3 S1'
_cell_volume 148.43960689
_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
Sc Sc0 1 0.50000000 0.00000000 0.00000000 1
Sc Sc1 1 0.00000000 0.50000000 0.00000000 1
Sc Sc2 1 0.00000000 0.00000000 0.50000000 1
Sc Sc3 1 0.50000000 0.50000000 0.50000000 1
P P4 1 0.00000000 0.50000000 0.50000000 1
P P5 1 0.50000000 0.00000000 0.50000000 1
P P6 1 0.50000000 0.50000000 0.00000000 1
S S7 1 0.00000000 0.00000000 0.00000000 1
| 0.001269
| null | null | -0.000008
| 4,314.721497
| 96.951599
|
[
-7.506730969768215e-10,
1.9312939305999113,
5.24931626,
3.098447862630623e-8,
1.917613876883255,
1.9935060811937862e-16,
3.172983480977135,
1.936508151473425,
3.9560401353684404e-16,
-1.5611072246642623,
4.787764789213664,
5.24931626,
-1.601846142798222,
4.77371751185375,
3.9817960193157584e-16,
1.5611072209423573,
4.787764789213664,
5.2493162600000005,
1.6018461390872367,
4.77371751185375,
5.943491768547812e-16,
1.5926299880439359,
0.9247150366795066,
2.5139266381260805,
1.5926299880439359,
0.9247150366795066,
7.98470588187392,
4.75333691123721,
0.9247150366795066,
2.5139266381260805,
4.75333691123721,
0.9247150366795066,
7.98470588187392,
-3.322174403520029e-8,
3.8383096049309793,
2.5352320380305424,
-3.322174403520029e-8,
3.8383096049309793,
7.963400481969457,
3.1729834167804536,
3.83265541395994,
2.637931341122386,
3.1729834167804536,
3.83265541395994,
7.860701178877615,
3.17298341755528,
1.8392209012156833,
5.24931626
] |
[
6.3459669,
0,
3.885784025790026e-16,
-3.172983452224686,
5.723560524597581,
4.007186226634757e-16,
0,
0,
10.49863252
] |
[
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
51
] |
[
1,
1,
1
] |
mp-1028150
|
CaMg14Sb
|
Amm2
|
Ca-Mg-Sb
| 16
|
# generated using pymatgen
data_CaMg14Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34596690
_cell_length_b 6.54423174
_cell_length_c 10.49863252
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.00277235
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg14Sb
_chemical_formula_sum 'Ca1 Mg14 Sb1'
_cell_volume 381.32635046
_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 0.16871438 0.33742876 0.50000000 1
Mg Mg1 1 0.16751932 0.33503863 1.00000000 1
Mg Mg2 1 0.66916989 0.33833977 0.00000000 1
Mg Mg3 1 0.17225066 0.83650112 0.50000000 1
Mg Mg4 1 0.16460386 0.83404683 0.00000000 1
Mg Mg5 1 0.66425046 0.83650112 0.50000000 1
Mg Mg6 1 0.66944297 0.83404683 0.00000000 1
Mg Mg7 1 0.33174872 0.16156290 0.23945277 1
Mg Mg8 1 0.33174872 0.16156290 0.76054723 1
Mg Mg9 1 0.82981418 0.16156290 0.23945277 1
Mg Mg10 1 0.82981418 0.16156290 0.76054723 1
Mg Mg11 1 0.33530785 0.67061571 0.24148212 1
Mg Mg12 1 0.33530785 0.67061571 0.75851788 1
Mg Mg13 1 0.83481391 0.66962783 0.25126428 1
Mg Mg14 1 0.83481391 0.66962783 0.74873572 1
Sb Sb15 1 0.66067104 0.32134209 0.50000000 1
| 0.094954
| 0
| null | 0
| 1,283.062608
| 36.352077
|
[
4.48152825,
4.601887158822344,
2.4428802536767256,
4.48152825,
2.4804682878449875,
5.532882395598248,
1.49384275,
1.2378340185186065,
2.7610875266155537,
1.4938427499999998,
3.3592528894959632,
-0.3289146153059692,
4.48152825,
1.6398112257608712,
0.9962329823220627,
1.49384275,
0.34720062259880624,
5.934958083852767,
1.4938427499999998,
4.1999099515800795,
4.2077347979702155,
4.48152825,
5.4925205547421445,
-0.7309903035604891,
0,
0,
0,
2.9876855,
0,
1.8294297422169798e-16
] |
[
5.975371,
0,
3.6588594844339595e-16,
-3.5757979238718044e-16,
5.839721177340951,
-2.618028389707722,
0,
0,
7.82199617
] |
[
19,
19,
19,
19,
15,
15,
15,
15,
46,
46
] |
[
1,
1,
1
] |
mp-7505
|
K2P2Pd
|
Cmcm
|
K-P-Pd
| 10
|
# generated using pymatgen
data_K2P2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97537100
_cell_length_b 6.39972000
_cell_length_c 7.82199617
_cell_angle_alpha 114.14735842
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2P2Pd
_chemical_formula_sum 'K4 P4 Pd2'
_cell_volume 272.94464985
_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 0.75000000 0.78803200 0.57606400 1
K K1 1 0.75000000 0.42475800 0.84951600 1
K K2 1 0.25000000 0.21196800 0.42393600 1
K K3 1 0.25000000 0.57524200 0.15048400 1
P P4 1 0.75000000 0.28080300 0.22134800 1
P P5 1 0.25000000 0.05945500 0.77865200 1
P P6 1 0.25000000 0.71919700 0.77865200 1
P P7 1 0.75000000 0.94054500 0.22134800 1
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1
Pd Pd9 1 0.50000000 0.00000000 0.00000000 1
| 0
| 1.0789
| null | -0
| 7,017.67907
| 21.977877
|
[
0,
0,
0,
0.6630801536387165,
5.010045894940307,
3.567564289929023,
4.550041052388336,
2.199400277607195,
3.567564289929023,
3.622743810410218,
5.010045894940307,
-0.20716548231007267,
0.18300751114444327,
4.346133099094765,
0.1434912463493053,
4.069968409894064,
1.5354874817616524,
0.14349124634930585,
1.1103047531225614,
1.5354874817616524,
3.918221018588402,
-0.20022176090638089,
3.2727666883509796,
5.129133768228586,
0.2673774591768511,
2.9878670462479926,
2.1590676763636982,
2.753656490528155,
1.1900487905555523,
2.1590676763636982,
2.572534054263491,
3.5576663304539675,
3.9664786989540914,
1.9793920730046253,
5.355484586146407,
1.55198785991463,
4.465671104355929,
3.5576663304539675,
1.55198785991463,
5.737461882078868,
0.8352554194134714,
1.8555277681391638,
1.5623327241266818,
5.710277957288489,
-1.4180782319502578,
4.93327032443916,
3.2727666883509796,
-1.4180782319502578,
-1.004413318546089,
5.710277957288489,
1.8555277681391644,
3.1707158394060984,
0.8352554194134706,
5.129133768228586,
2.160514509269289,
2.9878670462479917,
-0.2554231626757631
] |
[
6.89257198763868,
0,
-1.693223986860836,
-2.1595234241059003,
6.545533376701959,
-1.6932239868608359,
0,
0,
7.09750351
] |
[
19,
15,
15,
15,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003686390>
|
K(PPd2)6
|
R-3m
|
K-P-Pd
| 19
|
# generated using pymatgen
data_K(PPd2)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09750351
_cell_length_b 7.09750351
_cell_length_c 7.09750351
_cell_angle_alpha 103.80192799
_cell_angle_beta 103.80192799
_cell_angle_gamma 103.80192799
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(PPd2)6
_chemical_formula_sum 'K1 P6 Pd12'
_cell_volume 320.20784534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.23458554 0.66398456 0.23458554 1
P P2 1 0.66398456 0.23458554 0.23458554 1
P P3 1 0.23458554 0.23458554 0.66398456 1
P P4 1 0.33601544 0.76541446 0.76541446 1
P P5 1 0.76541446 0.33601544 0.76541446 1
P P6 1 0.76541446 0.76541446 0.33601544 1
Pd Pd7 1 0.50000000 0.87239307 0.12760693 1
Pd Pd8 1 0.54352581 0.81818918 0.54352581 1
Pd Pd9 1 0.81818918 0.54352581 0.54352581 1
Pd Pd10 1 0.45647419 0.45647419 0.18181082 1
Pd Pd11 1 0.18181082 0.45647419 0.45647419 1
Pd Pd12 1 0.45647419 0.18181082 0.45647419 1
Pd Pd13 1 0.87239307 0.12760693 0.50000000 1
Pd Pd14 1 0.12760693 0.50000000 0.87239307 1
Pd Pd15 1 0.50000000 0.12760693 0.87239307 1
Pd Pd16 1 0.12760693 0.87239307 0.50000000 1
Pd Pd17 1 0.87239307 0.50000000 0.12760693 1
Pd Pd18 1 0.54352581 0.54352581 0.81818918 1
| 0.034311
| null | null | 0
| 7,620.353288
| 128.945496
|
[
3.7893663416234213,
2.445756626324057,
6.013470645078456,
6.910231392727367,
4.460044950669758,
6.0997984917786905,
0.6685012905194758,
0.4314683019783557,
5.927142798378222,
1.9080596339976414,
1.2315118340529518,
2.9748764140667765,
5.670673049249202,
3.6600014185951615,
9.052064876090137,
3.7893663416234213,
2.445756626324057,
2.2538116750784565,
1.1054053686758831,
2.445756626324057,
1.1269058375392282,
2.6839609729475384,
4.8355766313892097e-17,
1.1269058375392282
] |
[
5.367921945895077,
0,
2.2538116750784565,
2.2108107373517663,
4.891513252648114,
2.2538116750784565,
0,
0,
7.51931794
] |
[
19,
19,
19,
15,
15,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm002232355>
|
K3P2Pd3
|
R-3m
|
K-P-Pd
| 8
|
# generated using pymatgen
data_K3P2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82187711
_cell_length_b 5.82187711
_cell_length_c 7.51931794
_cell_angle_alpha 67.22408685
_cell_angle_beta 67.22408685
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3P2Pd3
_chemical_formula_sum 'K3 P2 Pd3'
_cell_volume 197.43669640
_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
K K1 1 0.08820753 0.08820753 0.73537740 1
K K2 1 0.91179247 0.91179247 0.26462260 1
P P3 1 0.74823500 0.74823500 0.75529501 1
P P4 1 0.25176500 0.25176500 0.24470499 1
Pd Pd5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.50000000 0.00000000 1.00000000 1
Pd Pd7 1 0.00000000 0.50000000 1.00000000 1
| 0
| null | null | -0.000009
| 7,451.389349
| 31.246628
|
[
4.692160072767299,
2.8504938713371226,
4.450670299316525,
6.530136958657031,
3.967067425443958,
8.492015526678493,
5.62837972523163,
3.4192486325106968,
11.714983865827072,
1.5138800616542418,
0.9196842756346636,
5.199699006285695,
3.3518569475439723,
2.0362578297414973,
9.241044233647663,
2.415637295079643,
1.4675030685679245,
1.9767306671371176,
7.394956387685844,
4.492446450035935,
5.401066610669093,
0.6490606326254282,
0.3943052510426859,
8.290647922295097,
0,
0,
0
] |
[
5.506362790342796,
0,
1.5406302364820943,
2.5376542299684766,
4.886751701078621,
1.5406302364820943,
0,
0,
10.61045406
] |
[
19,
19,
19,
19,
19,
19,
15,
15,
46
] |
[
1,
1,
1
] |
alex<agm003484666>
|
K6P2Pd
|
R-3m
|
K-P-Pd
| 9
|
# generated using pymatgen
data_K6P2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71782937
_cell_length_b 5.71782937
_cell_length_c 10.61045406
_cell_angle_alpha 74.36886336
_cell_angle_beta 74.36886336
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K6P2Pd
_chemical_formula_sum 'K6 P2 Pd1'
_cell_volume 285.50851444
_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 0.41668944 0.41668944 0.74993167 1
K K1 1 0.18819951 0.18819951 0.43540147 1
K K2 1 0.30030236 0.30030236 0.09909292 1
K K3 1 0.81180049 0.81180049 0.56459853 1
K K4 1 0.58331056 0.58331056 0.25006833 1
K K5 1 0.69969764 0.69969764 0.90090708 1
P P6 1 0.08068862 0.08068862 0.75793413 1
P P7 1 0.91931138 0.91931138 0.24206587 1
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1
| 0.06282
| null | null | 0
| 7,088.440294
| 19.508364
|
[
0,
0,
0,
2.3561073233251775,
2.616631507665977,
0.44090262776040284,
1.2333666597751975,
1.3697449985871661,
3.8154536577458527,
0.6879454581444082,
2.9897823796898573,
2.1281781421843045,
2.9015285249559675,
0.9965941265632856,
2.1281781433219513
] |
[
4.008320058361747,
0,
-1.2957118205404015,
-0.4188460752613707,
3.986376506253143,
-1.2957118228156956,
0,
0,
6.847779928862352
] |
[
19,
15,
15,
46,
46
] |
[
1,
1,
1
] |
alex<agm002177822>
|
K(PPd)2
|
I4/mmm
|
K-P-Pd
| 5
|
# generated using pymatgen
data_K(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21254066
_cell_length_b 4.21254066
_cell_length_c 6.84777993
_cell_angle_alpha 107.91371581
_cell_angle_beta 107.91371581
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(PPd)2
_chemical_formula_sum 'K1 P2 Pd2'
_cell_volume 109.41843580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.65639347 0.65639347 0.31278695 1
P P2 1 0.34360653 0.34360653 0.68721305 1
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
| 0.069974
| null | null | 0.000052
| 7,328.015337
| 37.098469
|
[
0,
0,
0,
1.1309950874315213,
1.5880366993791764,
3.279205053690194,
1.7954857472352854,
2.521051852043977,
1.1686296239952476,
3.220780513304739,
0.8028293655431912,
2.223917338842721,
-0.29429967863793227,
3.306259185879962,
2.223917338842721
] |
[
4.348037837399067,
0,
-1.0081615311572791,
-1.4215570027322606,
4.109088551423153,
-1.0081615311572791,
0,
0,
6.46415774
] |
[
19,
15,
15,
46,
46
] |
[
1,
1,
1
] |
alex<agm002305073>
|
K(PPd)2
|
C2/m
|
K-P-Pd
| 5
|
# generated using pymatgen
data_K(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46338691
_cell_length_b 4.46338691
_cell_length_c 6.46415774
_cell_angle_alpha 103.05425774
_cell_angle_beta 103.05425774
_cell_angle_gamma 105.02515181
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(PPd)2
_chemical_formula_sum 'K1 P2 Pd2'
_cell_volume 115.49169667
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.61353067 0.61353067 0.37216073 1
P P2 1 0.38646933 0.38646933 0.62783927 1
Pd Pd3 1 0.80462106 0.19537894 0.50000000 1
Pd Pd4 1 0.19537894 0.80462106 0.50000000 1
| 0
| null | null | 0.000063
| 7,328.015337
| 50.611298
|
[
0,
0,
0,
3.854158344194707,
4.202124598739595,
7.672873249244344,
1.219469113997136,
1.545066686691852,
2.756301209955127,
0.6189712843682446,
2.8735956427157237,
4.584720711910467,
3.203405109302582,
3.0520585184772853,
3.184923474506271,
1.870222348889261,
2.695132766954162,
7.244250984693201,
2.3525670865459967,
4.93443493075639,
5.775588681031133,
2.7210603716458466,
0.8127563546750574,
4.65358577816834
] |
[
3.835684889455354,
0,
1.2597330353785363,
1.2379425687364891,
5.747191285431447,
2.7000525038209355,
0,
0,
6.46938892
] |
[
19,
15,
15,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003476676>
|
KP2Pd5
|
Immm
|
K-P-Pd
| 8
|
# generated using pymatgen
data_KP2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03725227
_cell_length_b 6.46938892
_cell_length_c 6.46938892
_cell_angle_alpha 65.33208850
_cell_angle_beta 71.81855080
_cell_angle_gamma 71.81855080
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP2Pd5
_chemical_formula_sum 'K1 P2 Pd5'
_cell_volume 142.61389242
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.76883857 0.73116143 0.73116143 1
P P2 1 0.23116143 0.26883857 0.26883857 1
Pd Pd3 1 1.00000000 0.50000000 0.50000000 1
Pd Pd4 1 0.66376490 0.53105219 0.14141801 1
Pd Pd5 1 0.33623510 0.46894781 0.85858199 1
Pd Pd6 1 0.33623510 0.85858199 0.46894781 1
Pd Pd7 1 0.66376490 0.14141801 0.53105219 1
| 0
| null | null | -0.000015
| 7,666.85959
| 107.630219
|
[
5.500286002112222,
1.7441941293180752,
2.798477386306647,
2.75014299966122,
4.234774342325592,
1.3992386928048361,
6.362700264627299,
4.490937267524692,
7.907965160744549,
1.8877287371461433,
1.4880312041189738,
3.0942764802639293,
3.612557209452221,
1.4880312041189738,
6.508726439827275,
4.637871792321221,
4.490937267524692,
4.493515201181204,
2.750143001417871,
0,
8.203764255140698,
2.750143001417871,
0,
4.8015014741922,
0,
0,
3.4022627809484978,
5.500286001595657,
2.989484235821833,
6.20074016712609,
2.750143000177786,
2.989484235821833,
4.801501473882388
] |
[
5.500286002835742,
0,
2.7984773864874053,
2.7501429989377004,
5.978968471643666,
1.399238692624078,
0,
0,
6.8045255618969955
] |
[
19,
19,
15,
15,
15,
15,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003366172>
|
K2P4Pd5
|
Fmmm
|
K-P-Pd
| 11
|
# generated using pymatgen
data_K2P4Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17127392
_cell_length_b 6.72824044
_cell_length_c 6.80452556
_cell_angle_alpha 77.99687590
_cell_angle_beta 63.03357179
_cell_angle_gamma 62.70256367
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2P4Pd5
_chemical_formula_sum 'K2 P4 Pd5'
_cell_volume 223.77387672
_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 0.14586079 0.70827842 1.00000000 1
K K1 1 0.85413921 0.29172158 1.00000000 1
P P2 1 0.53235564 0.24887758 0.68641113 1
P P3 1 0.46764436 0.75112242 0.31358887 1
P P4 1 0.78123323 0.75112242 0.68641113 1
P P5 1 0.21876677 0.24887758 0.31358887 1
Pd Pd6 1 0.50000000 0.00000000 0.00000000 1
Pd Pd7 1 1.00000000 0.00000000 0.50000000 1
Pd Pd8 1 0.50000000 0.00000000 0.50000000 1
Pd Pd9 1 0.75000000 0.50000000 0.50000000 1
Pd Pd10 1 0.25000000 0.50000000 0.50000000 1
| 0.037491
| null | null | -0
| 7,425.418526
| 60.301022
|
[
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9.878785094289952,
8.434223216129766,
3.6013617595324754,
10.855910463803164,
6.627309958736278,
0.4475883940086903,
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1.7116459638871555,
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5.38431142215981,
1.6996188899093752,
9.313440979073198,
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[
6.876439538735904,
0,
2.414194008173568,
3.661127238073387,
6.6368287414860045,
0.5203778323503733,
0,
0,
10.04871079
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[
19,
19,
19,
19,
19,
19,
19,
19,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-752692
|
K2SnO2
|
P-1
|
K-O-Sn
| 20
|
# generated using pymatgen
data_K2SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28791832
_cell_length_b 7.59750890
_cell_length_c 10.04871079
_cell_angle_alpha 86.07255278
_cell_angle_beta 70.65474491
_cell_angle_gamma 61.48643352
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnO2
_chemical_formula_sum 'K8 Sn4 O8'
_cell_volume 458.60056717
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.39190390 0.57332077 0.85924551 1
K K1 1 0.93763277 0.54263292 0.82696269 1
K K2 1 0.92786436 0.06744010 0.81479831 1
K K3 1 0.24189871 0.25790118 0.48845890 1
K K4 1 0.75810129 0.74209882 0.51154110 1
K K5 1 0.07213564 0.93255990 0.18520169 1
K K6 1 0.06236723 0.45736708 0.17303731 1
K K7 1 0.60809610 0.42667923 0.14075449 1
Sn Sn8 1 0.39288415 0.05634029 0.87818470 1
Sn Sn9 1 0.69447173 0.29771919 0.52636623 1
Sn Sn10 1 0.30552827 0.70228081 0.47363377 1
Sn Sn11 1 0.60711585 0.94365971 0.12181530 1
O O12 1 0.06316233 0.21572423 0.98490066 1
O O13 1 0.50546295 0.18872226 0.99168654 1
O O14 1 0.34161726 0.48399983 0.62296124 1
O O15 1 0.80255409 0.40185784 0.64916099 1
O O16 1 0.19744591 0.59814216 0.35083901 1
O O17 1 0.65838274 0.51600017 0.37703876 1
O O18 1 0.49453705 0.81127774 0.00831346 1
O O19 1 0.93683767 0.78427577 0.01509934 1
| 0
| 1.5381
| null | null | 3,359.251988
| 28.69211
|
[
4.3722214500000005,
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0.0778762081555012,
1.4574071499999999,
4.772926448691023,
1.2228370059198361,
1.4574071499999999,
2.837452495490271,
4.028029364775948,
4.3722214500000005,
1.177995763578792,
2.883068567011613,
1.45740715,
0.5383738030941715,
0.3714570481003681,
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5.412548409175644,
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0.7745359725604328,
5.242878621896018,
2.9148143,
0.7745359725604328,
5.242878621896018
] |
[
5.8296286,
0,
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5.950922212269815,
-2.259552037068551,
0,
0,
6.36545761
] |
[
19,
19,
19,
19,
50,
50,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002171579>
|
K2SnO3
|
Cmcm
|
K-O-Sn
| 12
|
# generated using pymatgen
data_K2SnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82962860
_cell_length_b 6.36545761
_cell_length_c 6.36545761
_cell_angle_alpha 110.79165919
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnO3
_chemical_formula_sum 'K4 Sn2 O6'
_cell_volume 220.82833116
_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 0.75000000 0.52319113 0.19795180 1
K K1 1 0.25000000 0.80204820 0.47680887 1
K K2 1 0.25000000 0.47680887 0.80204820 1
K K3 1 0.75000000 0.19795180 0.52319113 1
Sn Sn4 1 0.25000000 0.09046897 0.09046897 1
Sn Sn5 1 0.75000000 0.90953103 0.90953103 1
O O6 1 0.00000000 0.86984606 0.13015394 1
O O7 1 0.50000000 0.86984606 0.13015394 1
O O8 1 0.75000000 0.63978458 0.63978458 1
O O9 1 0.25000000 0.36021542 0.36021542 1
O O10 1 0.00000000 0.13015394 0.86984606 1
O O11 1 0.50000000 0.13015394 0.86984606 1
| 0.007874
| null | null | 0
| 3,172.459748
| 44.838581
|
[
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2.88041175196671,
1.3625899662168761,
4.17167705973148,
2.1575388469386962,
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2.1630594430959307,
1.1969959139968444e-18,
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0.5312934168345826,
0.5706841709379906,
1.9883197038365747,
3.485941816436516,
3.744393522939402,
4.37278750507981
] |
[
4.326118886191861,
0,
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4.3150776938773925,
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0,
0,
8.673047869518587
] |
[
20,
20,
12,
12,
51,
51
] |
[
1,
1,
1
] |
alex<agm002343650>
|
CaMgSb
|
I4/mmm
|
Ca-Mg-Sb
| 6
|
# generated using pymatgen
data_CaMgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47789817
_cell_length_b 4.47789817
_cell_length_c 8.67304787
_cell_angle_alpha 104.96033012
_cell_angle_beta 104.96033012
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgSb
_chemical_formula_sum 'Ca2 Mg2 Sb2'
_cell_volume 161.90446027
_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 0.33247743 0.33247743 0.66495486 1
Ca Ca1 1 0.66752257 0.66752257 0.33504514 1
Mg Mg2 1 0.50000000 0.00000000 0.00000000 1
Mg Mg3 1 0.00000000 0.50000000 0.00000000 1
Sb Sb4 1 0.13225351 0.13225351 0.26450701 1
Sb Sb5 1 0.86774649 0.86774649 0.73549299 1
| 0.026438
| null | null | -0.000096
| 2,612.25778
| 40.023411
|
[
1.5775794788133886,
4.7160926676914725,
1.105292599831426,
4.495871958813388,
3.10273430641973,
0.021875439582541446,
4.495871958813388,
1.1943418310567235,
2.8637364232203564,
1.5775794788133886,
2.8077001923284666,
3.94715358346924,
4.3022998676395,
5.373695057169665,
3.6085928449851794,
1.3840073876395007,
0.536739441578531,
0.36043617806660266,
2.9186299513423863,
5.312298350161844,
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0.5981361485863523,
5.151017436745538,
2.918629951342387,
0.9161097228454671,
5.364545959067414
] |
[
5.83658496,
0,
3.573877544607791e-16,
-3.6190973452310345e-16,
5.910434498748196,
-2.416213696948218,
0,
0,
6.38524272
] |
[
19,
19,
19,
19,
50,
50,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002171578>
|
K2SnO3
|
Cmc2_1
|
K-O-Sn
| 12
|
# generated using pymatgen
data_K2SnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83658496
_cell_length_b 6.38524272
_cell_length_c 6.38524272
_cell_angle_alpha 112.23497707
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnO3
_chemical_formula_sum 'K4 Sn2 O6'
_cell_volume 220.27014155
_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 0.27029153 0.79792656 0.47504125 1
K K1 1 0.77029153 0.52495875 0.20207344 1
K K2 1 0.77029153 0.20207344 0.52495875 1
K K3 1 0.27029153 0.47504125 0.79792656 1
Sn Sn4 1 0.73712623 0.90918782 0.90918782 1
Sn Sn5 1 0.23712623 0.09081218 0.09081218 1
O O6 1 0.50005782 0.89879997 0.15499871 1
O O7 1 0.00005782 0.84500129 0.10120003 1
O O8 1 0.66217209 0.64114214 0.64114214 1
O O9 1 0.16217209 0.35885786 0.35885786 1
O O10 1 0.00005782 0.10120003 0.84500129 1
O O11 1 0.50005782 0.15499871 0.89879997 1
| 0.001222
| null | null | 0.000014
| 3,172.459748
| 46.494572
|
[
0,
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5.6953586328810255,
1.3537698007315029,
2.463380186365228,
2.391647897881025,
4.3382621302088635,
0.8232291416647994,
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] |
[
5.8362467619533005,
0,
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4.926760372730456,
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0,
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[
19,
19,
19,
19,
50,
50,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002171577>
|
K2SnO3
|
C2/m
|
K-O-Sn
| 12
|
# generated using pymatgen
data_K2SnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90708345
_cell_length_b 5.90708345
_cell_length_c 6.60742147
_cell_angle_alpha 98.88208974
_cell_angle_beta 98.88208974
_cell_angle_gamma 119.96441969
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnO3
_chemical_formula_sum 'K4 Sn2 O6'
_cell_volume 189.98840463
_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 0.00000000 0.00000000 0.00000000 1
K K1 1 0.65580863 0.34419137 0.00000000 1
K K2 1 0.34419137 0.65580863 0.00000000 1
K K3 1 0.50000000 0.50000000 0.50000000 1
Sn Sn4 1 0.83290660 0.16709340 0.50000000 1
Sn Sn5 1 0.16709340 0.83290660 0.50000000 1
O O6 1 0.96108276 0.56612992 0.69072701 1
O O7 1 0.03891724 0.43387008 0.30927299 1
O O8 1 0.82801238 0.82801238 0.31137774 1
O O9 1 0.56612992 0.96108276 0.69072701 1
O O10 1 0.43387008 0.03891724 0.30927299 1
O O11 1 0.17198762 0.17198762 0.68862226 1
| 0.035245
| null | null | 0.000096
| 3,172.459748
| 56.027691
|
[
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3.142745377341314,
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0.5656594459256423,
2.5388355754623624,
7.823913988368454,
2.5270315440654545,
4.315502919574404,
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2.0436217732503725,
5.0983777041126705,
4.85588429186107,
5.752111192744834,
9.651991249032623
] |
[
4.474309567592727,
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1.5702347563772505,
7.795732965995207,
3.4290441834961727,
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[
55,
55,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003425940>
|
CsNa3S2
|
C2/m
|
Cs-Na-S
| 12
|
# generated using pymatgen
data_CsNa3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58970915
_cell_length_b 8.66010587
_cell_length_c 10.29859119
_cell_angle_alpha 66.67422142
_cell_angle_beta 77.12458163
_cell_angle_gamma 74.63355140
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNa3S2
_chemical_formula_sum 'Cs2 Na6 S4'
_cell_volume 359.22024277
_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 0.12469791 0.84197453 0.90862965 1
Cs Cs1 1 0.87530209 0.15802547 0.09137035 1
Na Na2 1 0.66951197 0.09370673 0.56726933 1
Na Na3 1 0.01213176 0.32566990 0.65006658 1
Na Na4 1 0.37051367 0.55357244 0.70540022 1
Na Na5 1 0.62948633 0.44642756 0.29459978 1
Na Na6 1 0.98786824 0.67433010 0.34993342 1
Na Na7 1 0.33048803 0.90629327 0.43273067 1
S S8 1 0.49703819 0.20734452 0.79857910 1
S S9 1 0.50296181 0.79265548 0.20142090 1
S S10 1 0.17366455 0.26214620 0.39052470 1
S S11 1 0.82633545 0.73785380 0.60947530 1
| 0.061137
| null | null | 0.000068
| 3,368.538842
| 18.451351
|
[
0,
0,
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2.9763439899999997,
1.411647267576,
2.2095664312904293,
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4.419132862580858,
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3.5956858087187715,
2.9763439899999993,
4.335375290792,
0.7797466013817516,
4.60212724937765
] |
[
5.415956,
0,
3.3163165898614514e-16,
-3.156636737721692e-16,
5.155179011482274,
-2.976343990000002,
0,
0,
5.95268798
] |
[
22,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-696590
|
TiH8(NF3)2
|
P-3m1
|
F-H-N-Ti
| 17
|
# generated using pymatgen
data_TiH8(NF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41595600
_cell_length_b 5.95268798
_cell_length_c 5.95268798
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiH8(NF3)2
_chemical_formula_sum 'Ti1 H8 N2 F6'
_cell_volume 166.20037378
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.98928400 0.33333333 0.66666667 1
H H2 1 0.01071600 0.66666667 0.33333333 1
H H3 1 0.26064600 0.85722200 0.42861100 1
H H4 1 0.26064600 0.57138900 0.42861100 1
H H5 1 0.26064600 0.57138900 0.14277800 1
H H6 1 0.73935400 0.14277800 0.57138900 1
H H7 1 0.73935400 0.42861100 0.57138900 1
H H8 1 0.73935400 0.42861100 0.85722200 1
N N9 1 0.79890900 0.33333333 0.66666667 1
N N10 1 0.20109100 0.66666667 0.33333333 1
F F11 1 0.19951800 0.15125500 0.84874500 1
F F12 1 0.19951800 0.15125500 0.30251000 1
F F13 1 0.19951800 0.69749000 0.84874500 1
F F14 1 0.80048200 0.84874500 0.15125500 1
F F15 1 0.80048200 0.84874500 0.69749000 1
F F16 1 0.80048200 0.30251000 0.15125500 1
| 0.016519
| 4.5355
| null | 0
| 1,377.671039
| 24.701511
|
[
0,
0,
0,
3.848361977310765,
4.303769231066807,
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3.8483619773107653,
2.845636299496673,
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1.0719643376211028,
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1.5292886775090346
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[
5.19321655,
0,
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4.997520940017681,
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0,
0,
5.77064012
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[
22,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-865466
|
TiH8(NF3)2
|
P-3m1
|
F-H-N-Ti
| 17
|
# generated using pymatgen
data_TiH8(NF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19321655
_cell_length_b 5.77064012
_cell_length_c 5.77064012
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiH8(NF3)2
_chemical_formula_sum 'Ti1 H8 N2 F6'
_cell_volume 149.76662581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.74103630 0.43059042 0.86118083 1
H H2 1 0.74103630 0.13881917 0.56940958 1
H H3 1 0.74103630 0.43059042 0.56940958 1
H H4 1 0.52330980 0.66666667 0.33333333 1
H H5 1 0.47669020 0.33333333 0.66666667 1
H H6 1 0.25896370 0.56940958 0.43059042 1
H H7 1 0.25896370 0.86118083 0.43059042 1
H H8 1 0.25896370 0.56940958 0.13881917 1
N N9 1 0.67510910 0.33333333 0.66666667 1
N N10 1 0.32489090 0.66666667 0.33333333 1
F F11 1 0.79358374 0.84334131 0.15665869 1
F F12 1 0.79358374 0.31331738 0.15665869 1
F F13 1 0.79358374 0.84334131 0.68668262 1
F F14 1 0.20641626 0.15665869 0.31331738 1
F F15 1 0.20641626 0.68668262 0.84334131 1
F F16 1 0.20641626 0.15665869 0.84334131 1
| 0.005433
| 6.75
| null | null | 1,377.671039
| 31.94705
|
[
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4.661771723424501,
2.9401908908944696,
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[
4.97202301,
0,
3.044486032241744e-16,
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5.27469701,
3.2298204048843073e-16,
0,
0,
6.586577
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[
3,
3,
3,
3,
24,
24,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-752524
|
Li2CrSiO4
|
Pmn2_1
|
Cr-Li-O-Si
| 16
|
# generated using pymatgen
data_Li2CrSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97202301
_cell_length_b 5.27469701
_cell_length_c 6.58657700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrSiO4
_chemical_formula_sum 'Li4 Cr2 Si2 O8'
_cell_volume 172.73900814
_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 0.99223200 0.32601150 0.24821250 1
Li Li1 1 0.49223200 0.67398850 0.25178750 1
Li Li2 1 0.49223200 0.67398850 0.74821250 1
Li Li3 1 0.99223200 0.32601150 0.75178750 1
Cr Cr4 1 0.50511600 0.20168750 0.50000000 1
Cr Cr5 1 0.00511600 0.79831250 0.00000000 1
Si Si6 1 0.47960500 0.16609650 0.00000000 1
Si Si7 1 0.97960500 0.83390350 0.50000000 1
O O8 1 0.57126300 0.86241050 0.00000000 1
O O9 1 0.07126300 0.13758950 0.50000000 1
O O10 1 0.14875800 0.18420350 0.00000000 1
O O11 1 0.64875800 0.81579650 0.50000000 1
O O12 1 0.59134700 0.30794150 0.20776850 1
O O13 1 0.09134700 0.69205850 0.29223150 1
O O14 1 0.09134700 0.69205850 0.70776850 1
O O15 1 0.59134700 0.30794150 0.79223150 1
| 0.069051
| 1.0747
| null | 0
| 2,099.076925
| 90.779572
|
[
0,
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] |
[
5.076576024926843,
0,
2.8754032192216403,
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4.77488934339673,
2.8754032192216403,
0,
0,
5.91909468
] |
[
3,
3,
3,
24,
24,
24,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004681996>
|
Li3Cr3SiO8
|
R-3m
|
Cr-Li-O-Si
| 15
|
# generated using pymatgen
data_Li3Cr3SiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83434382
_cell_length_b 5.83434382
_cell_length_c 5.91909468
_cell_angle_alpha 60.47252311
_cell_angle_beta 60.47252311
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cr3SiO8
_chemical_formula_sum 'Li3 Cr3 Si1 O8'
_cell_volume 143.47938031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
Cr Cr4 1 0.00000000 0.50000000 1.00000000 1
Cr Cr5 1 0.50000000 0.00000000 1.00000000 1
Si Si6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.25874126 0.25874126 0.22377623 1
O O8 1 0.74125874 0.74125874 0.77622377 1
O O9 1 0.78080739 0.78080739 0.20701092 1
O O10 1 0.21919261 0.21919261 0.79298908 1
O O11 1 0.23137431 0.78080739 0.20701092 1
O O12 1 0.76862569 0.21919261 0.79298908 1
O O13 1 0.78080739 0.23137431 0.20701092 1
O O14 1 0.21919261 0.76862569 0.79298908 1
| 0.035066
| null | null | 0.062727
| 2,460.532936
| 125.648018
|
[
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1.7151384969522543,
9.991916069987106,
1.498706697564432,
6.108364468701667,
3.370488040394381
] |
[
5.204201211981645,
0,
1.7266900926272213,
-0.7656919139303027,
7.823502965653921,
2.930087427754266,
0,
0,
8.70562659
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[
55,
55,
1,
1,
53,
53,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-699173
|
CsHIF7
|
P-1
|
Cs-F-H-I
| 20
|
# generated using pymatgen
data_CsHIF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48317143
_cell_length_b 8.38921302
_cell_length_c 8.70562659
_cell_angle_alpha 69.55742322
_cell_angle_beta 71.64478913
_cell_angle_gamma 88.66146131
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHIF7
_chemical_formula_sum 'Cs2 H2 I2 F14'
_cell_volume 354.45031449
_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 0.92447558 0.16711399 0.22977238 1
Cs Cs1 1 0.07552442 0.83288601 0.77022762 1
H H2 1 0.63210361 0.77411348 0.55478402 1
H H3 1 0.36789639 0.22588652 0.44521598 1
I I4 1 0.55485298 0.34873498 0.73851390 1
I I5 1 0.44514702 0.65126502 0.26148610 1
F F6 1 0.68715257 0.87342102 0.58189512 1
F F7 1 0.31284743 0.12657898 0.41810488 1
F F8 1 0.53122021 0.64282131 0.53021166 1
F F9 1 0.46877979 0.35717869 0.46978834 1
F F10 1 0.79042620 0.19082786 0.66473342 1
F F11 1 0.20957380 0.80917214 0.33526658 1
F F12 1 0.26646488 0.16788840 0.83196096 1
F F13 1 0.73353512 0.83211160 0.16803904 1
F F14 1 0.32339238 0.45949153 0.88792202 1
F F15 1 0.67660762 0.54050847 0.11207798 1
F F16 1 0.85722055 0.48324892 0.72083248 1
F F17 1 0.14277945 0.51675108 0.27916752 1
F F18 1 0.59714533 0.21922897 0.95552813 1
F F19 1 0.40285467 0.78077103 0.04447187 1
| 0
| 4.6043
| null | null | 4,088.753908
| 13.272925
|
[
1.2325909153865622,
0.8198730522337654,
0.9839077146998255,
4.314482850784652,
2.869831490339746,
5.033577245135587,
5.828121883079811,
3.8766471644588423,
3.7522859160169206,
3.7483401488201302,
2.493254688364897,
0.4646196819704
] |
[
5.2149595163514055,
0,
0.2190515567780225,
2.015783036322282,
4.809617605138626,
0.2190515567780225,
0,
0,
5.29174296
] |
[
55,
1,
53,
9
] |
[
1,
1,
1
] |
alex<agm005180482>
|
CsHIF
|
Cm
|
Cs-F-H-I
| 4
|
# generated using pymatgen
data_CsHIF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21955806
_cell_length_b 5.21955806
_cell_length_c 5.29174296
_cell_angle_alpha 87.59473567
_cell_angle_beta 87.59473567
_cell_angle_gamma 67.19356952
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHIF
_chemical_formula_sum 'Cs1 H1 I1 F1'
_cell_volume 132.72729118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.82953467 0.82953467 0.82818018 1
H H1 1 0.40331400 0.40331400 0.09818612 1
I I2 1 0.19398017 0.19398017 0.35764716 1
F F3 1 0.48161062 0.48161062 0.95511655 1
| 0.098956
| null | null | -0
| 5,147.162559
| 7.304105
|
[
2.095590500216424,
1.5848022942015827,
3.252757799484661,
1.7545213603083494,
3.6720565562578127,
0.5614686514468398,
4.124278257051558,
1.17856282078414,
0.3093725591187546,
-0.30465506578650325,
4.264878740951687,
3.2642756186247683,
2.982278454325783,
2.189877703903518,
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0.5943050099326239,
4.740903656971959,
1.9684927723095398,
3.435949611824948,
0.1961535315103991,
1.435165355164477,
0.6657983094354709,
3.520758197379813,
4.364656742723988,
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0.3138467233785482,
5.189912575490098,
3.1372340629551556,
3.3523460960430946,
2.1932118834972143,
0.6938047368984168,
2.0212349157562275,
1.4705139351633516
] |
[
4.709112299205413,
0,
-0.5967894169942802,
-0.8766401926368785,
5.364809548188035,
-1.3227589684935666,
0,
0,
5.59458406
] |
[
20,
40,
14,
14,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-7079
|
CaZrSi2O7
|
C2
|
Ca-O-Si-Zr
| 11
|
# generated using pymatgen
data_CaZrSi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74677746
_cell_length_b 5.59458406
_cell_length_c 5.59458406
_cell_angle_alpha 103.67626296
_cell_angle_beta 97.22263552
_cell_angle_gamma 97.22263552
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZrSi2O7
_chemical_formula_sum 'Ca1 Zr1 Si2 O7'
_cell_volume 141.33872206
_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 0.29540700 0.70459300 1
Zr Zr1 1 0.50000000 0.68447100 0.31552900 1
Si Si2 1 0.91670400 0.21968400 0.20502700 1
Si Si3 1 0.08329600 0.79497300 0.78031600 1
O O4 1 0.70928800 0.40819300 0.11629600 1
O O5 1 0.29071200 0.88370400 0.59180700 1
O O6 1 0.73644500 0.03656300 0.34373100 1
O O7 1 0.26355500 0.65626900 0.96343700 1
O O8 1 0.00000000 0.05850100 0.94149900 1
O O9 1 0.78253100 0.62487700 0.62324200 1
O O10 1 0.21746900 0.37675800 0.37512300 1
| 0.003423
| 4.2287
| null | 0
| 1,367.315393
| 106.935722
|
[
4.401629051078065,
5.467866562006605,
7.409692119087279,
3.617647840476858,
3.0710090304997006,
4.4826605731055675,
0.8954773825292941,
6.786031735499701,
3.3453676528638314,
0.1114961719280879,
1.7528438570066054,
0.4183361068821191,
1.8073138511044375,
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6.767501266900716,
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3.4565199829161686,
2.9940181478561865,
2.5527392524004933,
7.079043749293001,
0.5028508147337583
] |
[
4.513125223006153,
0,
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-4.549590664437991e-16,
7.43004541,
4.549590664437991e-16,
0,
0,
9.03604272
] |
[
20,
20,
20,
20,
12,
12,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm002285532>
|
Ca2MgSb2
|
Cmc2_1
|
Ca-Mg-Sb
| 10
|
# generated using pymatgen
data_Ca2MgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67200153
_cell_length_b 7.43004541
_cell_length_c 9.03604272
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.98491127
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MgSb2
_chemical_formula_sum 'Ca4 Mg2 Sb4'
_cell_volume 303.00313919
_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 0.97529513 0.73591294 0.95040086 1
Ca Ca1 1 0.80158375 0.41332305 0.60324918 1
Ca Ca2 1 0.19841625 0.91332305 0.39675082 1
Ca Ca3 1 0.02470487 0.23591294 0.04959914 1
Mg Mg4 1 0.40045728 0.06715512 0.80248176 1
Mg Mg5 1 0.59954272 0.56715512 0.19751824 1
Sb Sb6 1 0.43437438 0.45275915 0.86873294 1
Sb Sb7 1 0.82198247 0.96520846 0.64485937 1
Sb Sb8 1 0.17801753 0.46520846 0.35514063 1
Sb Sb9 1 0.56562562 0.95275915 0.13126706 1
| 0
| null | null | -0
| 2,759.790046
| 34.42794
|
[
3.0183026385871026,
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0.5139640216737051,
0.5700904040911,
3.42936555591784,
4.264173886673705,
0,
0,
0,
0,
0,
3.750209865,
0.47122522765702535,
3.498194898552989,
0.5139640216737047,
3.117167815021178,
1.6561055450781725,
4.264173886673704,
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0.4541640191129428,
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3.804419000843728,
1.204964798536327,
1.6482510795347665,
1.3498814427874324,
3.5731731098110817
] |
[
5.495966749299999,
0,
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5.15430044363116,
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0,
0,
7.50041973
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[
20,
20,
40,
40,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005064047>
|
CaZrSiO5
|
C2/c
|
Ca-O-Si-Zr
| 16
|
# generated using pymatgen
data_CaZrSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66200981
_cell_length_b 5.66200981
_cell_length_c 7.50041973
_cell_angle_alpha 103.91008475
_cell_angle_beta 103.91008475
_cell_angle_gamma 105.61879795
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZrSiO5
_chemical_formula_sum 'Ca2 Zr2 Si2 O10'
_cell_volume 212.47086897
_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 0.66534064 0.33465936 0.75000000 1
Ca Ca1 1 0.33465936 0.66534064 0.25000000 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 0.00000000 0.00000000 0.50000000 1
Si Si4 1 0.32130559 0.67869441 0.75000000 1
Si Si5 1 0.67869441 0.32130559 0.25000000 1
O O6 1 0.91188639 0.08811361 0.75000000 1
O O7 1 0.08811361 0.91188639 0.25000000 1
O O8 1 0.32180041 0.89086323 0.63143895 1
O O9 1 0.67819959 0.10913677 0.36856105 1
O O10 1 0.10913677 0.67819959 0.86856105 1
O O11 1 0.89086323 0.32180041 0.13143895 1
O O12 1 0.60919822 0.73810579 0.90515538 1
O O13 1 0.39080178 0.26189421 0.09484462 1
O O14 1 0.26189421 0.39080178 0.59484462 1
O O15 1 0.73810579 0.60919822 0.40515538 1
| 0.024068
| null | null | -0
| 1,526.345273
| 79.332161
|
[
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3.1238206542538802,
10.59824348029841,
2.401576556472188,
1.4238344236515748,
0.40117554593962124,
1.879610699627565,
3.2514778799457646,
7.521699861694324,
5.783051976428902,
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3.4777191645437067,
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1.89786800124532,
0.5951880012861102,
3.6839613143361576,
3.1185372266978706,
4.3029594011285965,
7.44758874404122,
4.544125449358596,
0.24469567677685883,
3.5518302821968097
] |
[
5.207995551518194,
0,
0.45406311110978487,
2.4546671245382727,
4.547655077905455,
0.8250344451282456,
0,
0,
9.72032147
] |
[
13,
13,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-707135
|
Al2Si4O11
|
P-1
|
Al-O-Si
| 17
|
# generated using pymatgen
data_Al2Si4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22775200
_cell_length_b 5.23328188
_cell_length_c 9.72032147
_cell_angle_alpha 80.92939617
_cell_angle_beta 85.01722305
_cell_angle_gamma 61.25124638
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Si4O11
_chemical_formula_sum 'Al2 Si4 O11'
_cell_volume 230.21772109
_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
Al Al0 1 0.68643600 0.68690800 0.99995000 1
Al Al1 1 0.31356400 0.31309200 0.00005000 1
Si Si2 1 0.02392000 0.71497900 0.71200900 1
Si Si3 1 0.97608000 0.28502100 0.28799100 1
Si Si4 1 0.37337100 0.06601300 0.71165400 1
Si Si5 1 0.62662900 0.93398700 0.28834600 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.99522500 0.61876400 0.88034100 1
O O8 1 0.00477500 0.38123600 0.11965900 1
O O9 1 0.41698900 0.04140200 0.88044300 1
O O10 1 0.58301100 0.95859800 0.11955700 1
O O11 1 0.24128500 0.41228700 0.64642600 1
O O12 1 0.75871500 0.58771300 0.35357400 1
O O13 1 0.69727200 0.86912200 0.64625400 1
O O14 1 0.30272800 0.13087800 0.35374600 1
O O15 1 0.15283200 0.94619300 0.67873800 1
O O16 1 0.84716800 0.05380700 0.32126200 1
| 0.034036
| 4.1738
| null | 0.000047
| 742.924068
| 49.077961
|
[
2.407995365182119,
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1.173105994454628,
1.0458305208577454,
2.310062635276119,
3.2276532628282073,
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1.173105994454628,
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3.032564806018717,
1.587873153694278,
3.6845422607334557
] |
[
4.718058,
0,
2.8889773139457817e-16,
-2.359028999687607,
4.400759257282835,
-1.78339215026674,
0,
0,
6.6998493
] |
[
13,
13,
13,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-9515
|
Al2SiO5
|
C2/c
|
Al-O-Si
| 16
|
# generated using pymatgen
data_Al2SiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71805800
_cell_length_b 5.30209274
_cell_length_c 6.69984930
_cell_angle_alpha 109.65503329
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.41848473
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2SiO5
_chemical_formula_sum 'Al4 Si2 O10'
_cell_volume 139.10922181
_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
Al Al0 1 0.87709400 0.73343100 0.27294600 1
Al Al1 1 0.14366300 0.26656900 0.22705400 1
Al Al2 1 0.85633700 0.73343100 0.77294600 1
Al Al3 1 0.12290600 0.26656900 0.72705400 1
Si Si4 1 0.50000000 0.00000000 0.50000000 1
Si Si5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.31147600 0.00000000 0.75000000 1
O O7 1 0.68852400 0.00000000 0.25000000 1
O O8 1 0.90694800 0.16260800 0.95222200 1
O O9 1 0.74434000 0.83739200 0.54777800 1
O O10 1 0.09305200 0.83739200 0.04777800 1
O O11 1 0.25566000 0.16260800 0.45222200 1
O O12 1 0.53765200 0.36081800 0.14598800 1
O O13 1 0.17683400 0.63918200 0.35401200 1
O O14 1 0.46234800 0.63918200 0.85401200 1
O O15 1 0.82316600 0.36081800 0.64598800 1
| 0.099857
| 5.3899
| null | -0.000002
| 753.165124
| 227.671341
|
[
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1.0161956235667329,
0.719145285709715,
2.7640392282034854,
1.9118481707160784
] |
[
4.626073348132072,
0,
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4.7290251092330875,
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0,
0,
5.03170305
] |
[
13,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002175442>
|
Al2Si2O7
|
C2/m
|
Al-O-Si
| 11
|
# generated using pymatgen
data_Al2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66920322
_cell_length_b 5.03170305
_cell_length_c 5.03170305
_cell_angle_alpha 106.99240077
_cell_angle_beta 97.79363738
_cell_angle_gamma 97.79363738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Si2O7
_chemical_formula_sum 'Al2 Si2 O7'
_cell_volume 110.07764692
_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
Al Al0 1 0.00000000 0.68682625 0.31317375 1
Al Al1 1 0.00000000 0.31317375 0.68682625 1
Si Si2 1 0.60182937 0.76335324 0.76335324 1
Si Si3 1 0.39817063 0.23664676 0.23664676 1
O O4 1 0.20220733 0.06123001 0.40187775 1
O O5 1 0.79779267 0.59812225 0.93876999 1
O O6 1 0.79779267 0.93876999 0.59812225 1
O O7 1 0.20220733 0.40187775 0.06123001 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.73210345 0.41551606 0.41551606 1
O O10 1 0.26789655 0.58448394 0.58448394 1
| 0.092437
| null | null | 0
| 747.904691
| 156.883636
|
[
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0.7482224768054743,
5.429966247485029,
9.218679163998216,
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4.318155318469982,
1.9522748900119251,
4.54244933946135,
0.6981778201466285,
11.280086955607253,
5.0083671821944336,
7.226785518507805,
5.461949148811058,
3.8990983952805967,
5.429966247485029,
9.032373120241461,
4.880584749461796,
3.6331469764622533,
5.424729967699904,
1.242174022054211,
3.6068080201844523,
6.9900572100980565,
2.2236603762354097,
1.8099887491616773,
3.3824140575565,
1.1143915893215723,
0.013169478138900466,
6.9528380289869025,
1.580309432054659,
6.541777176500077,
1.134700222190708,
1.7355181360191296,
2.921799678176724,
10.462512287786035
] |
[
5.708889383376031,
0,
1.6628278372256255,
0.413869388139977,
7.239954996646706,
0.12054771018986034,
0,
0,
10.631411630382475
] |
[
56,
56,
39,
39,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
mp-754021
|
BaYBr5
|
C2/c
|
Ba-Br-Y
| 14
|
# generated using pymatgen
data_BaYBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94612600
_cell_length_b 7.25277657
_cell_length_c 10.63141163
_cell_angle_alpha 89.04764845
_cell_angle_beta 73.76074649
_cell_angle_gamma 86.59262336
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYBr5
_chemical_formula_sum 'Ba2 Y2 Br10'
_cell_volume 439.41859244
_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 0.32798500 0.25000000 0.34403000 1
Ba Ba1 1 0.67201500 0.75000000 0.65597000 1
Y Y2 1 0.07669100 0.25000000 0.84661800 1
Y Y3 1 0.92330900 0.75000000 0.15338200 1
Br Br4 1 0.21131100 0.40356600 0.06343500 1
Br Br5 1 0.27474600 0.90356600 0.93656500 1
Br Br6 1 0.81853000 0.00181900 0.37654100 1
Br Br7 1 0.62861550 0.25000000 0.74276900 1
Br Br8 1 0.80492900 0.49818100 0.37654100 1
Br Br9 1 0.19507100 0.50181900 0.62345900 1
Br Br10 1 0.37138450 0.75000000 0.25723100 1
Br Br11 1 0.18147000 0.99818100 0.62345900 1
Br Br12 1 0.72525400 0.09643400 0.06343500 1
Br Br13 1 0.78868900 0.59643400 0.93656500 1
| 0.070198
| 2.8388
| null | 0.000001
| 5,279.552958
| 13.663124
|
[
4.350187585216118,
4.059996475594338,
11.112365839441491,
4.990787758952172,
3.24033037721465,
5.583210914441489,
0,
0,
0,
0,
0,
5.529154925,
2.0413979789118195,
1.846398667612449,
11.024571288993013,
5.928146984912675,
2.2944197265693362,
8.745959001420312,
2.2849307975917896,
1.5347915162271497,
5.495416363993014,
2.261205013287298,
6.732908948174411,
11.112365839441491,
5.682189763125381,
2.1021948202080236,
13.478772677462668,
3.65878558104291,
5.198132032600966,
3.2168040764203103,
7.079770330880993,
0.5674179046345791,
5.58321091444149,
7.0560445465765005,
5.765535336581839,
11.200160389889968,
3.4128283592556157,
5.005907126239653,
7.949617752462668,
7.299577365256472,
5.45392818519654,
5.671005464889967
] |
[
7.523228964839871,
0,
2.8186334519414897,
1.81774637932842,
7.30032685280899,
2.8186334519414897,
0,
0,
11.05830985
] |
[
56,
56,
39,
39,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
mp-753663
|
BaYBr5
|
C2/c
|
Ba-Br-Y
| 14
|
# generated using pymatgen
data_BaYBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03390743
_cell_length_b 8.03390743
_cell_length_c 11.05830985
_cell_angle_alpha 69.46116585
_cell_angle_beta 69.46116585
_cell_angle_gamma 70.42945207
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYBr5
_chemical_formula_sum 'Ba2 Y2 Br10'
_cell_volume 607.34482939
_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 0.44386100 0.55613900 0.25000000 1
Ba Ba1 1 0.55613900 0.44386100 0.75000000 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.50000000 1
Br Br4 1 0.74708000 0.78976400 0.12110400 1
Br Br5 1 0.68571000 0.28795900 0.47070500 1
Br Br6 1 0.78976400 0.74708000 0.62110400 1
Br Br7 1 0.07772500 0.92227500 0.25000000 1
Br Br8 1 0.71204100 0.31429000 0.02929500 1
Br Br9 1 0.28795900 0.68571000 0.97070500 1
Br Br10 1 0.92227500 0.07772500 0.75000000 1
Br Br11 1 0.21023600 0.25292000 0.37889600 1
Br Br12 1 0.31429000 0.71204100 0.52929500 1
Br Br13 1 0.25292000 0.21023600 0.87889600 1
| 0.064769
| 3.5426
| null | -0
| 5,279.552958
| 8.17131
|
[
2.7995251922577893,
0.7689265093928984,
4.592914849395907,
4.12621319596847,
5.134964895097193,
11.153037168909263,
6.9481171311413235,
3.5971118763113963,
5.986348000131411,
8.274805134852004,
7.9631502620156915,
12.546470319644767,
2.928978863493186,
6.549057578556442,
5.245514786538845,
8.145351463616606,
2.1830191928521474,
11.893870382501829,
3.9923259822238237,
3.9785796357317973,
4.416612559310893,
3.51308425559598,
8.344618021436093,
10.114803428063297,
6.273861340070061,
1.1257405598607433,
3.755650214620239,
7.868965059570445,
7.0881116430174025,
9.486573182090078,
5.626911719701691,
6.549057578556442,
6.533180160081107,
2.592012429419363,
5.491778945565038,
7.925305498643763,
9.333155982735562,
6.010003514095482,
6.418781754693613,
1.7411743443742318,
2.7220732573131086,
10.72060341434706,
8.482317897690429,
3.2402978258435513,
9.21407967039691,
5.447418607408102,
2.1830191928521474,
10.606205008959567,
3.2053652675393485,
1.6439651283911862,
7.652811986950595,
4.800468987039732,
7.606336211547847,
13.383734954420435,
7.561246071513813,
0.3874587499724971,
7.024581740977376,
7.082004344885968,
4.753497135676792,
12.72277260972978
] |
[
7.84112741189623,
0,
3.742401607437011,
3.2332029152135626,
8.73207677140859,
3.3113678616036624,
0,
0,
10.0856157
] |
[
56,
56,
56,
56,
39,
39,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
mp-752677
|
Ba2YBr7
|
C2/c
|
Ba-Br-Y
| 20
|
# generated using pymatgen
data_Ba2YBr7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68843190
_cell_length_b 9.88270828
_cell_length_c 10.08561570
_cell_angle_alpha 70.42339733
_cell_angle_beta 64.48585972
_cell_angle_gamma 63.92307454
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YBr7
_chemical_formula_sum 'Ba4 Y2 Br14'
_cell_volume 690.55531461
_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 0.32072133 0.08805769 0.30747309 1
Ba Ba1 1 0.28374789 0.58805769 0.80747309 1
Ba Ba2 1 0.71625211 0.41194231 0.19252691 1
Ba Ba3 1 0.67927867 0.91194231 0.69252691 1
Y Y4 1 0.06428625 0.75000000 0.25000000 1
Y Y5 1 0.93571375 0.25000000 0.75000000 1
Br Br6 1 0.32127878 0.45562811 0.16910282 1
Br Br7 1 0.05399028 0.95562811 0.66910282 1
Br Br8 1 0.74696355 0.12892014 0.05287834 1
Br Br9 1 0.66884116 0.81173263 0.42590911 1
Br Br10 1 0.40836086 0.75000000 0.25000000 1
Br Br11 1 0.07123797 0.62892014 0.55287834 1
Br Br12 1 0.90648290 0.68826737 0.07409089 1
Br Br13 1 0.09351710 0.31173263 0.92590911 1
Br Br14 1 0.92876203 0.37107986 0.44712166 1
Br Br15 1 0.59163914 0.25000000 0.75000000 1
Br Br16 1 0.33115884 0.18826737 0.57409089 1
Br Br17 1 0.25303645 0.87107986 0.94712166 1
Br Br18 1 0.94600972 0.04437189 0.33089718 1
Br Br19 1 0.67872122 0.54437189 0.83089718 1
| 0.096603
| 3.017
| null | null | 5,116.789229
| 13.458535
|
[
2.372751344333805,
4.842666533912008,
5.924824620810576,
-1.275368642655695e-10,
0.9270824606873687,
13.728262645810577,
2.372751344333805,
4.842666533912008,
1.8786134041894247,
-1.275368642655695e-10,
0.9270824606873687,
9.682051429189423,
2.3727513447836786,
1.5724700817411303,
3.9017190125000005,
-5.774110925407319e-10,
4.197278912858247,
11.705157037500001,
2.3727513682681614,
3.3390934287978187,
14.030501505675865,
-2.4061893806721448e-8,
2.4306555658015583,
6.227063480675864,
2.3727513682681614,
3.3390934287978187,
9.379812569324137,
-2.4061893806721448e-8,
2.4306555658015583,
1.5763745443241368,
2.3727513448184587,
1.3196484508162576,
7.251271744551336,
-6.121913718694332e-10,
4.450100543783119,
15.054709769551337,
2.3727513448184587,
1.3196484508162576,
0.5521662804486642,
-6.121913718694332e-10,
4.450100543783119,
8.355604305448665,
-2.4270272617186784e-8,
3.9453882309336525,
3.9017190125000005,
2.37275136847654,
1.8243607636657249,
11.705157037500001
] |
[
4.74550269,
0,
2.9057823398268276e-16,
-2.372751345793733,
5.769748994599377,
3.820032047218363e-16,
0,
0,
15.60687605
] |
[
11,
11,
11,
11,
11,
11,
47,
47,
47,
47,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm003331006>
|
Na3Ag2Sb3
|
Cmcm
|
Ag-Na-Sb
| 16
|
# generated using pymatgen
data_Na3Ag2Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74550269
_cell_length_b 6.23858577
_cell_length_c 15.60687605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.35442322
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ag2Sb3
_chemical_formula_sum 'Na6 Ag4 Sb6'
_cell_volume 427.32187564
_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 0.91966007 0.83932014 0.37962912 1
Na Na1 1 0.08033993 0.16067986 0.87962912 1
Na Na2 1 0.91966007 0.83932014 0.12037088 1
Na Na3 1 0.08033993 0.16067986 0.62037088 1
Na Na4 1 0.63626850 0.27253700 0.25000000 1
Na Na5 1 0.36373150 0.72746300 0.75000000 1
Ag Ag6 1 0.78936211 0.57872421 0.89899487 1
Ag Ag7 1 0.21063789 0.42127579 0.39899487 1
Ag Ag8 1 0.78936211 0.57872421 0.60100513 1
Ag Ag9 1 0.21063789 0.42127579 0.10100513 1
Sb Sb10 1 0.61435926 0.22871852 0.46462032 1
Sb Sb11 1 0.38564074 0.77128148 0.96462032 1
Sb Sb12 1 0.61435926 0.22871852 0.03537968 1
Sb Sb13 1 0.38564074 0.77128148 0.53537968 1
Sb Sb14 1 0.34190293 0.68380587 0.25000000 1
Sb Sb15 1 0.65809707 0.31619413 0.75000000 1
| 0.028082
| null | null | -0
| 2,428.465111
| 29.682865
|
[
0,
0,
0,
3.4838951935421116,
2.265092915,
4.265589318035559,
2.980498400974405,
0,
2.4217389734567303,
0.8329983021486113,
2.265092915,
3.0511205924583744,
1.3363950947163175,
0,
4.894970937037202,
2.5388198030252394,
2.265092915,
0.8039510935925698,
1.778073692665483,
2.265092915,
6.512758816901362
] |
[
4.316893495690723,
0,
-1.1785719195060669,
-2.7739387881260977e-16,
4.53018583,
2.7739387881260977e-16,
0,
0,
8.49528183
] |
[
11,
47,
47,
47,
47,
51,
51
] |
[
1,
1,
1
] |
alex<agm003461769>
|
Na(Ag2Sb)2
|
Cmmm
|
Ag-Na-Sb
| 7
|
# generated using pymatgen
data_Na(Ag2Sb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47488561
_cell_length_b 4.53018583
_cell_length_c 8.49528183
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.27040306
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(Ag2Sb)2
_chemical_formula_sum 'Na1 Ag4 Sb2'
_cell_volume 166.13653294
_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
Ag Ag1 1 0.80703756 0.50000000 0.61407511 1
Ag Ag2 1 0.69042667 0.00000000 0.38085334 1
Ag Ag3 1 0.19296244 0.50000000 0.38592489 1
Ag Ag4 1 0.30957333 1.00000000 0.61914666 1
Sb Sb5 1 0.58811268 0.50000000 0.17622537 1
Sb Sb6 1 0.41188732 0.50000000 0.82377463 1
| 0.048037
| null | null | -0.000407
| 2,068.138759
| 38.418285
|
[
1.6425413577386865,
3.448654278016172,
3.1174582195800814e-16,
4.610765512261313,
0.2708574180161724,
3.5489375100000005,
5.642589660890641,
5.416490874153114,
6.771733789377066e-16,
0.6107172091093596,
2.238694014153114,
3.54893751,
2.5524065120855792,
4.2549175248466575,
3.5489375100000005,
4.833692087659623,
3.360929161905882,
5.274638185312585,
1.4196147823403775,
0.18313230190588198,
1.725700675312584,
3.7009003579144206,
1.0771206648466571,
2.9256940758915587e-16,
1.4196147823403775,
0.18313230190588198,
5.372174344687416,
4.833692087659623,
3.360929161905882,
1.8232368346874166
] |
[
6.25330687,
0,
3.829046121215827e-16,
-3.89167875293951e-16,
6.35559372,
3.89167875293951e-16,
0,
0,
7.09787502
] |
[
11,
11,
47,
47,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm003723089>
|
NaAgSb3
|
Pmn2_1
|
Ag-Na-Sb
| 10
|
# generated using pymatgen
data_NaAgSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25330687
_cell_length_b 6.35559372
_cell_length_c 7.09787502
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAgSb3
_chemical_formula_sum 'Na2 Ag2 Sb6'
_cell_volume 282.09423873
_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 0.26266764 0.54261717 0.00000000 1
Na Na1 1 0.73733236 0.04261717 0.50000000 1
Ag Ag2 1 0.90233692 0.85223995 0.00000000 1
Ag Ag3 1 0.09766308 0.35223995 0.50000000 1
Sb Sb4 1 0.40816908 0.66947601 0.50000000 1
Sb Sb5 1 0.77298175 0.52881435 0.74312920 1
Sb Sb6 1 0.22701825 0.02881435 0.24312920 1
Sb Sb7 1 0.59183092 0.16947601 0.00000000 1
Sb Sb8 1 0.22701825 0.02881435 0.75687080 1
Sb Sb9 1 0.77298175 0.52881435 0.25687080 1
| 0.041361
| null | null | -0.000001
| 2,830.789925
| 40.545761
|
[
1.3342994999999997,
2.4253880422357676,
-0.6720110011290603,
1.3342994999999995,
6.13828789930553,
-1.471632730824291,
1.3342994999999997,
4.974330702104771,
2.1436437319533486,
4.002898500000001,
4.343615279587266,
4.58009689112906,
4.0028985,
0.6307154225175047,
5.379718620824289,
4.002898500000001,
1.7946726197182625,
1.7644421580466494,
4.0028985,
4.5126688812153555,
-4.508922205973913e-16,
1.3342994999999997,
2.256334440607678,
3.9080858899999993,
4.0028985,
2.8035925648359865,
-0.7628231929549903,
4.0028985,
6.027831303100021,
-1.0986919105133703,
4.0028985,
4.706582775710061,
1.8615151034683595,
1.3342994999999997,
3.9654107569870476,
4.6709090829549895,
1.3342995,
0.7411720187230134,
5.006777800513369,
1.3342994999999995,
2.062420546112973,
2.0465707865316394
] |
[
5.337198,
0,
3.2680912235578276e-16,
-4.14481912574419e-16,
6.7690033218230345,
-3.9080858900000024,
0,
0,
7.8161717799999995
] |
[
38,
38,
38,
38,
38,
38,
44,
44,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] |
mp-1029750
|
Sr3RuN3
|
P6_3/m
|
N-Ru-Sr
| 14
|
# generated using pymatgen
data_Sr3RuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33719800
_cell_length_b 7.81617178
_cell_length_c 7.81617178
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3RuN3
_chemical_formula_sum 'Sr6 Ru2 N6'
_cell_volume 282.37883176
_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 0.26513100 0.35830800 1
Sr Sr1 1 0.25000000 0.64169200 0.90682300 1
Sr Sr2 1 0.25000000 0.09317700 0.73486900 1
Sr Sr3 1 0.75000000 0.73486900 0.64169200 1
Sr Sr4 1 0.75000000 0.35830800 0.09317700 1
Sr Sr5 1 0.75000000 0.90682300 0.26513100 1
Ru Ru6 1 0.75000000 0.33333333 0.66666667 1
Ru Ru7 1 0.25000000 0.66666667 0.33333333 1
N N8 1 0.75000000 0.30468600 0.41418100 1
N N9 1 0.75000000 0.58581900 0.89050500 1
N N10 1 0.75000000 0.10949500 0.69531400 1
N N11 1 0.25000000 0.69531400 0.58581900 1
N N12 1 0.25000000 0.41418100 0.10949500 1
N N13 1 0.25000000 0.89050500 0.30468600 1
| 0
| 0
| 61.581651
| 0.013966
| 3,986.081171
| 61.610264
|
[
2.4929965199999997,
4.949669263204361,
1.2385342932043613,
2.4929965199999997,
6.183735646795639,
4.9496692632043615,
2.49299652,
2.472600676795639,
6.183735646795639,
2.49299652,
1.2385342932043608,
2.4726006767956394,
0,
0,
0,
-2.272414781107154e-16,
3.71113497,
3.7111349700000003,
-3.9093036839684355e-16,
6.384377416721695,
2.6732424467216958,
-2.9079406593530267e-16,
4.749027493278304,
6.384377416721695,
-6.355258782458728e-17,
1.0378925232783047,
4.749027493278304,
-1.6368889028612814e-16,
2.6732424467216953,
1.037892523278305
] |
[
4.98599304,
0,
3.053040208503491e-16,
-4.544829562214308e-16,
7.42226994,
4.544829562214308e-16,
0,
0,
7.42226994
] |
[
11,
11,
11,
11,
47,
47,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm002998941>
|
Na2AgSb2
|
P4/mbm
|
Ag-Na-Sb
| 10
|
# generated using pymatgen
data_Na2AgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98599304
_cell_length_b 7.42226994
_cell_length_c 7.42226994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AgSb2
_chemical_formula_sum 'Na4 Ag2 Sb4'
_cell_volume 274.67881050
_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 0.50000000 0.66686732 0.16686732 1
Na Na1 1 0.50000000 0.83313268 0.66686732 1
Na Na2 1 0.50000000 0.33313268 0.83313268 1
Na Na3 1 0.50000000 0.16686732 0.33313268 1
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1
Ag Ag5 1 0.00000000 0.50000000 0.50000000 1
Sb Sb6 1 0.00000000 0.86016508 0.36016508 1
Sb Sb7 1 0.00000000 0.63983492 0.86016508 1
Sb Sb8 1 0.00000000 0.13983492 0.63983492 1
Sb Sb9 1 0.00000000 0.36016508 0.13983492 1
| 0.01756
| null | null | -0
| 2,521.526415
| 27.341024
|
[
4.851168190089162,
4.2622780463670935,
10.599037461637105,
3.8593361927945087,
3.968577036225083,
4.490618265345063,
2.0738044439328793,
1.552327355555191,
1.651586352756759,
3.0656364412275314,
1.8460283656972012,
7.760005549048801,
3.0709734676463385,
5.270410377020705,
7.738021410588556,
3.8539991663757016,
0.5441950249015786,
4.5126024038053085,
1.994377706380841,
4.894104058944178,
1.9787589986506215,
5.638061406618824,
4.155759475964523,
7.357687376444163,
4.9305949276411996,
0.9205013429781059,
10.271864815743243,
1.2869112274032157,
1.6588459259577617,
4.892936437949701
] |
[
4.674041918719651,
0,
1.134703718346232,
2.2509307153023888,
5.814605401922284,
0.9219725460476313,
0,
0,
10.19394755
] |
[
11,
11,
11,
11,
47,
47,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm003391491>
|
Na2AgSb2
|
C2/m
|
Ag-Na-Sb
| 10
|
# generated using pymatgen
data_Na2AgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80980461
_cell_length_b 6.30288493
_cell_length_c 10.19394755
_cell_angle_alpha 81.58871552
_cell_angle_beta 76.35445136
_cell_angle_gamma 67.56991413
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AgSb2
_chemical_formula_sum 'Na4 Ag2 Sb4'
_cell_volume 277.04814371
_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 0.68488245 0.73302963 0.89720548 1
Na Na1 1 0.49700749 0.68251872 0.32346630 1
Na Na2 1 0.31511755 0.26697037 0.10279452 1
Na Na3 1 0.50299251 0.31748128 0.67653370 1
Ag Ag4 1 0.22051786 0.90640895 0.65255533 1
Ag Ag5 1 0.77948214 0.09359105 0.34744467 1
Sb Sb6 1 0.02134949 0.84169152 0.11560950 1
Sb Sb7 1 0.86205851 0.71471049 0.56117249 1
Sb Sb8 1 0.97865051 0.15830848 0.88439050 1
Sb Sb9 1 0.13794149 0.28528951 0.43882751 1
| 0.002567
| null | null | 0
| 2,521.526415
| 28.470749
|
[
3.43008755,
2.839847421626168,
-4.10088258906427e-16,
1.715043775,
1.4199237108130838,
2.4593800099999994,
1.715043775,
4.916550610695065e-34,
4.918760019999999
] |
[
3.43008755,
0,
2.1003228694513436e-16,
-2.608357541221013e-16,
4.259771132439252,
-2.4593800100000007,
0,
0,
4.918760019999999
] |
[
11,
47,
51
] |
[
1,
1,
1
] |
alex<agm001266565>
|
NaAgSb
|
P-6m2
|
Ag-Na-Sb
| 3
|
# generated using pymatgen
data_NaAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43008755
_cell_length_b 4.91876002
_cell_length_c 4.91876002
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAgSb
_chemical_formula_sum 'Na1 Ag1 Sb1'
_cell_volume 71.86991079
_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 0.33333333 0.66666667 1
Ag Ag1 1 0.50000000 0.66666667 0.33333333 1
Sb Sb2 1 0.50000000 0.00000000 0.00000000 1
| 0
| null | null | 0.000008
| 2,282.079799
| 42.80674
|
[
2.745915494635898,
1.9416554668222556,
4.756065150000001,
4.118873241953847,
2.9124832002333845,
7.134097725000001,
0,
0,
0
] |
[
4.118873241953847,
0,
2.3780325750000006,
1.3729577473179482,
3.883310933644513,
2.3780325750000006,
0,
0,
4.75606515
] |
[
11,
47,
51
] |
[
1,
1,
1
] |
alex<agm001238052>
|
NaAgSb
|
F-43m
|
Ag-Na-Sb
| 3
|
# generated using pymatgen
data_NaAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75606515
_cell_length_b 4.75606515
_cell_length_c 4.75606515
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAgSb
_chemical_formula_sum 'Na1 Ag1 Sb1'
_cell_volume 76.07262230
_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 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
| 0.088028
| null | null | -0
| 2,282.079799
| 39.836285
|
[
3.6478975343700286,
0.8283915386999537,
5.562598309383652,
3.605351997954338,
4.028962333287726,
3.752994633604857,
6.062683521612989,
3.2658739829400107,
5.890646400099976,
1.1905660107113778,
1.5914798890476693,
3.424946542888533,
3.6079033202375865,
3.619364073664355,
7.175145414660748,
3.6453462120867792,
1.2379897983233248,
2.1404475283277606
] |
[
4.88121985163337,
0,
0.05585316590734556,
2.3720296806909964,
4.85735387198768,
2.4843843270811634,
0,
0,
6.77535545
] |
[
11,
11,
47,
47,
51,
51
] |
[
1,
1,
1
] |
alex<agm001035705>
|
NaAgSb
|
C2/m
|
Ag-Na-Sb
| 6
|
# generated using pymatgen
data_NaAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88153939
_cell_length_b 5.94916607
_cell_length_c 6.77535545
_cell_angle_alpha 65.31670878
_cell_angle_beta 89.34442391
_cell_angle_gamma 66.20482046
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAgSb
_chemical_formula_sum 'Na2 Ag2 Sb2'
_cell_volume 160.64240488
_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 0.66445739 0.17054379 0.75299222 1
Na Na1 1 0.33554261 0.82945621 0.24700778 1
Ag Ag2 1 0.91531089 0.67235661 0.61533763 1
Ag Ag3 1 0.08468911 0.32764339 0.38466237 1
Sb Sb4 1 0.37704323 0.74513082 0.78267407 1
Sb Sb5 1 0.62295677 0.25486918 0.21732593 1
| 0.081554
| null | null | -0.000022
| 2,282.079799
| 26.954996
|
[
2.1879127668597182,
0,
0.8546739526650154,
2.7664975762891144,
3.0577478598233814,
5.829193108324237,
0.8402519858470396,
1.5967823386015092,
4.295007329974299,
0.007286524761375886,
3.3397493209637408,
6.436604292325184,
3.599463037374778,
1.3147808774611494,
3.6875961459733513
] |
[
4.3758255337194365,
0,
1.709347905330031,
-0.7690759715832828,
4.65453019842489,
2.038057492968504,
0,
0,
6.37679504
] |
[
11,
47,
47,
51,
51
] |
[
1,
1,
1
] |
alex<agm003388467>
|
Na(AgSb)2
|
C2/m
|
Ag-Na-Sb
| 5
|
# generated using pymatgen
data_Na(AgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69784199
_cell_length_b 5.13904734
_cell_length_c 6.37679504
_cell_angle_alpha 66.63527766
_cell_angle_beta 68.66267430
_cell_angle_gamma 89.71899060
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(AgSb)2
_chemical_formula_sum 'Na1 Ag2 Sb2'
_cell_volume 129.87881243
_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 0.50000000 0.00000000 0.00000000 1
Ag Ag1 1 0.74768394 0.65694017 0.50374197 1
Ag Ag2 1 0.25231606 0.34305983 0.49625803 1
Sb Sb3 1 0.12777452 0.71752662 0.74580297 1
Sb Sb4 1 0.87222548 0.28247338 0.25419703 1
| 0
| null | null | 0
| 2,367.035588
| 39.995499
|
[
0,
0,
0,
3.1586064372089044,
1.0912388330996332,
1.8607405419233276,
0.6711014055889468,
3.2737164992988994,
1.860740541395269,
2.363932197604693,
2.694320054447257,
-0.3426262171629185,
1.465775645193157,
1.670635277951276,
4.064107300481514
] |
[
4.402358953018883,
0,
-1.5877706825486138,
-0.5726511102210319,
4.364955332398533,
-1.5877706836047312,
0,
0,
6.897022449471941
] |
[
11,
47,
47,
51,
51
] |
[
1,
1,
1
] |
alex<agm002936320>
|
Na(AgSb)2
|
I4/mmm
|
Ag-Na-Sb
| 5
|
# generated using pymatgen
data_Na(AgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67993377
_cell_length_b 4.67993377
_cell_length_c 6.89702245
_cell_angle_alpha 109.83252911
_cell_angle_beta 109.83252911
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(AgSb)2
_chemical_formula_sum 'Na1 Ag2 Sb2'
_cell_volume 132.53387462
_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
Ag Ag1 1 0.25000000 0.75000000 0.50000000 1
Ag Ag2 1 0.75000000 0.25000000 0.50000000 1
Sb Sb3 1 0.61726177 0.61726177 0.23452353 1
Sb Sb4 1 0.38273823 0.38273823 0.76547647 1
| 0.010661
| null | null | 0.000009
| 2,367.035588
| 31.015127
|
[
2.3107757482759428e-10,
1.4618328598412298,
4.9241930985645315,
2.3597747555656423,
3.5783360866348475,
0.34513258843178923,
2.359774755,
0,
1.44494530020974e-16,
6.174511540536141e-10,
3.9060918218079355,
2.5781766214968003,
2.3597747551792683,
1.134077124668142,
2.69114906549952,
2.2799116456292746e-10,
1.4423077493594763,
1.0772688105737678,
2.359774755568728,
3.597861197116601,
4.192056876422552
] |
[
4.71954951,
0,
2.88989060041948e-16,
-2.359774754203281,
5.0401689464760775,
-1.9921194230036807,
0,
0,
7.26144511
] |
[
11,
11,
47,
47,
47,
51,
51
] |
[
1,
1,
1
] |
alex<agm003307188>
|
Na2Ag3Sb2
|
C2/m
|
Ag-Na-Sb
| 7
|
# generated using pymatgen
data_Na2Ag3Sb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71954951
_cell_length_b 5.91103880
_cell_length_c 7.26144511
_cell_angle_alpha 109.69522570
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.52910716
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ag3Sb2
_chemical_formula_sum 'Na2 Ag3 Sb2'
_cell_volume 172.73036847
_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 0.14501824 0.29003648 0.75769772 1
Na Na1 1 0.85498176 0.70996352 0.24230228 1
Ag Ag2 1 0.50000000 0.00000000 0.00000000 1
Ag Ag3 1 0.38749612 0.77499224 0.56766300 1
Ag Ag4 1 0.61250388 0.22500776 0.43233700 1
Sb Sb5 1 0.14308129 0.28616258 0.22686102 1
Sb Sb6 1 0.85691871 0.71383742 0.77313898 1
| 0.06307
| null | null | -0
| 2,126.88861
| 35.660694
|
[
1.7699272399775392,
4.612719117857554,
3.5959173046831148,
0.8139387005942241,
2.1212570326013847,
5.672584397829328,
2.931673002363781,
3.0853901622371755,
8.512970101039494,
5.304875134741116,
3.648585988221763,
3.3577298134524676,
4.133794694192958,
6.21831539478068,
5.901634863705712,
4.102753442911939,
0.5156607556782591,
5.96906505078625,
4.441970791221658,
5.7186264857553635,
8.905719312798121,
3.794577345883239,
1.0153496647035753,
2.9649806016938407,
4.118274068552449,
3.3669880752294694,
5.935349957245981,
7.303876191742289,
5.7186264857553635,
10.223190357014406,
0.932671945362608,
1.0153496647035753,
1.647509557477555
] |
[
5.652682196533134,
0,
2.6021982119795193,
2.5838659405717634,
6.733976150458939,
1.8278210925124425,
0,
0,
7.44068061
] |
[
11,
11,
47,
47,
47,
47,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm003364701>
|
Na2Ag4Sb5
|
Immm
|
Ag-Na-Sb
| 11
|
# generated using pymatgen
data_Na2Ag4Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22288129
_cell_length_b 7.44068061
_cell_length_c 7.44068061
_cell_angle_alpha 75.77960785
_cell_angle_beta 65.28113810
_cell_angle_gamma 65.28113810
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ag4Sb5
_chemical_formula_sum 'Na2 Ag4 Sb5'
_cell_volume 283.22970875
_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 1.00000000 0.68499190 0.31500810 1
Na Na1 1 1.00000000 0.31500810 0.68499190 1
Ag Ag2 1 0.30919672 0.45818252 0.92342403 1
Ag Ag3 1 0.69080328 0.54181748 0.07657597 1
Ag Ag4 1 0.30919672 0.92342403 0.45818252 1
Ag Ag5 1 0.69080328 0.07657597 0.54181748 1
Sb Sb6 1 0.39763432 0.84921989 0.84921989 1
Sb Sb7 1 0.60236568 0.15078011 0.15078011 1
Sb Sb8 1 0.50000000 0.50000000 0.50000000 1
Sb Sb9 1 0.90392590 0.84921989 0.84921989 1
Sb Sb10 1 0.09607410 0.15078011 0.15078011 1
| 0.071632
| null | null | 0
| 2,482.822447
| 38.597572
|
[
0.009311892268300304,
4.817496113358578,
6.134017372500001,
2.428922738408688,
0.5435793883156125,
2.0446724575,
0.002819045069053856,
2.8218753762083177,
3.458250136253863,
2.435415585607935,
2.5392001254658725,
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2.435072605923785,
3.7462646095460324,
2.0446724575000004,
0.003162024753203417,
1.6148108921281585,
6.1340173725
] |
[
4.86518526,
0,
2.9790667779589413e-16,
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5.361075501674191,
3.603418891076736e-16,
0,
0,
8.17868983
] |
[
11,
11,
47,
47,
47,
47,
51,
51
] |
[
1,
1,
1
] |
alex<agm003617714>
|
NaAg2Sb
|
Cmcm
|
Ag-Na-Sb
| 8
|
# generated using pymatgen
data_NaAg2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86518526
_cell_length_b 5.88482964
_cell_length_c 8.17868983
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.35618956
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAg2Sb
_chemical_formula_sum 'Na2 Ag4 Sb2'
_cell_volume 213.32170400
_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 0.45017504 0.89860628 0.75000000 1
Na Na1 1 0.54982496 0.10139372 0.25000000 1
Ag Ag2 1 0.26315086 0.52636367 0.42283669 1
Ag Ag3 1 0.73684914 0.47363633 0.57716331 1
Ag Ag4 1 0.26315086 0.52636367 0.07716331 1
Ag Ag5 1 0.73684914 0.47363633 0.92283669 1
Sb Sb6 1 0.84909425 0.69878975 0.25000000 1
Sb Sb7 1 0.15090575 0.30121025 0.75000000 1
| 0.061227
| null | null | 0
| 2,018.135248
| 37.510651
|
[
-1.0648008678194288e-16,
1.7389517835849237,
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3.6272477441113855,
4.678645374511976,
1.90602238,
0.9731701581548566,
5.674819002708762,
1.9060223799999998,
4.393029369541453,
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1.90602238,
1.0675865606748387,
2.6532644342566174,
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4.0270136176501685,
1.6813071065561316,
1.90602238,
0,
1.16710210338511e-16
] |
[
3.81204476,
0,
2.33420420677022e-16,
-3.285849537589662e-16,
5.36619952769631,
-1.8449293021232687,
0,
0,
7.36093957
] |
[
38,
38,
44,
44,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] |
alex<agm002223615>
|
SrRuN3
|
P2/m
|
N-Ru-Sr
| 10
|
# generated using pymatgen
data_SrRuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81204476
_cell_length_b 5.67449218
_cell_length_c 7.36093957
_cell_angle_alpha 108.97325536
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrRuN3
_chemical_formula_sum 'Sr2 Ru2 N6'
_cell_volume 150.57679910
_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 0.32405649 0.19497867 1
Sr Sr1 1 0.00000000 0.67594351 0.80502133 1
Ru Ru2 1 0.50000000 0.18135184 0.81639039 1
Ru Ru3 1 0.50000000 0.81864816 0.18360961 1
N N4 1 0.50000000 0.19894649 0.41031537 1
N N5 1 0.50000000 0.80105351 0.58968463 1
N N6 1 0.50000000 0.24955947 0.58350197 1
N N7 1 0.50000000 0.50000000 0.00000000 1
N N8 1 0.50000000 0.75044053 0.41649803 1
N N9 1 0.50000000 0.00000000 0.00000000 1
| 0.059529
| null | null | 0
| 4,735.076835
| 82.905983
|
[
0,
0,
0,
1.4313068064554557,
1.012086748803112,
2.4790961100000013,
4.293920419366363,
3.036260246409338,
7.43728833,
2.862613612910909,
2.0241734976062244,
4.958192220000001
] |
[
4.293920419366362,
0,
2.4790961100000004,
1.4313068064554542,
4.048346995212452,
2.4790961100000004,
0,
0,
4.95819222
] |
[
11,
47,
47,
51
] |
[
1,
1,
1
] |
alex<agm002712025>
|
NaAg2Sb
|
Fm-3m
|
Ag-Na-Sb
| 4
|
# generated using pymatgen
data_NaAg2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95819222
_cell_length_b 4.95819222
_cell_length_c 4.95819222
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAg2Sb
_chemical_formula_sum 'Na1 Ag2 Sb1'
_cell_volume 86.18964268
_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
Ag Ag1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
| 0.067678
| null | null | 0.000019
| 2,018.135248
| 50.495193
|
[
3.0607118690866923,
6.910718948010938,
2.821557165672656,
0.5942198681316921,
0.5836474667471576,
2.3143542217632604,
0.9527857623381025,
3.9996693861598818,
3.7108887752725543,
3.700573750114052,
4.462672692249592,
5.313676882257737,
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3.3155479085195165,
2.099835883750762,
3.8140868970402666,
0.33938382869886785,
5.394530531007334,
1.321824490395652
] |
[
4.383555668524002,
0,
-1.125495719902837,
-0.7286239313056176,
7.494366414758096,
-2.8378282634186394,
0,
0,
9.099235370757393
] |
[
11,
11,
47,
47,
47,
47,
47,
47,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm003426089>
|
NaAg3Sb2
|
C2/m
|
Ag-Na-Sb
| 12
|
# generated using pymatgen
data_NaAg3Sb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52573761
_cell_length_b 8.04671921
_cell_length_c 9.09923537
_cell_angle_alpha 110.65064907
_cell_angle_beta 104.39987639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAg3Sb2
_chemical_formula_sum 'Na2 Ag6 Sb4'
_cell_volume 298.92782873
_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 0.14850130 0.07787816 0.29700261 1
Na Na1 1 0.85149870 0.92212184 0.70299739 1
Ag Ag2 1 0.69393678 0.46630987 0.38787356 1
Ag Ag3 1 0.05682784 0.40452969 0.11365568 1
Ag Ag4 1 0.40834023 0.32298970 0.81668046 1
Ag Ag5 1 0.59165977 0.67701030 0.18331954 1
Ag Ag6 1 0.94317216 0.59547031 0.88634432 1
Ag Ag7 1 0.30606322 0.53369013 0.61212644 1
Sb Sb8 1 0.53172956 0.18956085 0.06345912 1
Sb Sb9 1 0.46827044 0.81043915 0.93654088 1
Sb Sb10 1 0.19706733 0.71981142 0.39413467 1
Sb Sb11 1 0.80293267 0.28018858 0.60586533 1
| 0.025627
| null | null | -0.000427
| 2,190.269195
| 30.01078
|
[
8.255718507032052,
7.677238725474107,
7.975282728875152,
3.5873224022224,
3.4688876104506616,
10.161312753312393,
1.2333890153330573,
1.2041144076217787,
6.49689890617879,
5.9017851201427085,
5.412465522645224,
4.31086888174155,
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12.107612779559231,
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2.060013339904763,
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6.388990627261469,
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6.821339793191123,
11.671984244343824,
0.794025126676043,
2.060013339904763,
2.800197390710119
] |
[
6.577747464315659,
0,
2.6021874774203724,
2.911360058049449,
8.881353133095885,
2.2553638076335694,
0,
0,
9.61463035
] |
[
11,
11,
11,
11,
47,
47,
47,
47,
47,
47,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm003346278>
|
Na2Ag3Sb5
|
Ibam
|
Ag-Na-Sb
| 20
|
# generated using pymatgen
data_Na2Ag3Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07376430
_cell_length_b 9.61463035
_cell_length_c 9.61463035
_cell_angle_alpha 76.43335528
_cell_angle_beta 68.41601820
_cell_angle_gamma 68.41601820
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ag3Sb5
_chemical_formula_sum 'Na4 Ag6 Sb10'
_cell_volume 561.67995639
_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 0.87249842 0.86442219 0.39058098 1
Na Na1 1 0.37249842 0.39058098 0.86442219 1
Na Na2 1 0.12750158 0.13557781 0.60941902 1
Na Na3 1 0.62750158 0.60941902 0.13557781 1
Ag Ag4 1 0.63510729 0.24502983 0.48475559 1
Ag Ag5 1 0.13510729 0.48475559 0.24502983 1
Ag Ag6 1 0.36489271 0.75497017 0.51524441 1
Ag Ag7 1 0.86489271 0.51524441 0.75497017 1
Ag Ag8 1 0.75000000 1.00000000 1.00000000 1
Ag Ag9 1 0.25000000 0.00000000 1.00000000 1
Sb Sb10 1 0.60656834 0.04247638 0.74438694 1
Sb Sb11 1 0.10656834 0.74438694 0.04247638 1
Sb Sb12 1 0.39343166 0.95752362 0.25561306 1
Sb Sb13 1 0.89343166 0.25561306 0.95752362 1
Sb Sb14 1 0.51805186 0.23194814 0.23194814 1
Sb Sb15 1 0.48194814 0.76805186 0.76805186 1
Sb Sb16 1 0.25000000 0.50000000 0.50000000 1
Sb Sb17 1 0.75000000 0.50000000 0.50000000 1
Sb Sb18 1 0.98194814 0.76805186 0.76805186 1
Sb Sb19 1 0.01805186 0.23194814 0.23194814 1
| 0.045957
| null | null | -0.000198
| 2,602.205114
| 38.132172
|
[
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2.3050031272816485,
4.169282329848667,
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5.046419837281649,
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4.451105779949285,
3.8789367263225643,
3.813243259587268,
4.644657731637198,
3.644948195386972
] |
[
5.48283342,
0,
3.357267199030568e-16,
-4.232372963399979e-16,
6.911989589727784,
-1.3192667178764073,
0,
0,
7.03676522
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[
67,
67,
67,
67,
67,
67,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003573445>
|
Ho3TiO6
|
Cmc2_1
|
Ho-O-Ti
| 20
|
# generated using pymatgen
data_Ho3TiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48283342
_cell_length_b 7.03676522
_cell_length_c 7.03676522
_cell_angle_alpha 100.80587211
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3TiO6
_chemical_formula_sum 'Ho6 Ti2 O12'
_cell_volume 266.67431486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.47076470 0.08898584 0.31216997 1
Ho Ho1 1 0.97076470 0.31216997 0.08898584 1
Ho Ho2 1 0.42040364 0.60319569 0.39680431 1
Ho Ho3 1 0.92040364 0.39680431 0.60319569 1
Ho Ho4 1 0.97076470 0.91101416 0.68783003 1
Ho Ho5 1 0.47076470 0.68783003 0.91101416 1
Ti Ti6 1 0.98750019 0.84467433 0.15532567 1
Ti Ti7 1 0.48750019 0.15532567 0.84467433 1
O O8 1 0.19548771 0.32802883 0.35603118 1
O O9 1 0.69548771 0.35603118 0.32802883 1
O O10 1 0.15952674 0.60046690 0.09597556 1
O O11 1 0.65952674 0.09597556 0.60046690 1
O O12 1 0.27260290 0.98718633 0.01281367 1
O O13 1 0.65329397 0.77806412 0.22193588 1
O O14 1 0.15329397 0.22193588 0.77806412 1
O O15 1 0.77260290 0.01281367 0.98718633 1
O O16 1 0.15952674 0.90402444 0.39953310 1
O O17 1 0.65952674 0.39953310 0.90402444 1
O O18 1 0.19548771 0.64396882 0.67197117 1
O O19 1 0.69548771 0.67197117 0.64396882 1
| 0.094054
| null | null | 0.007536
| 2,596.768268
| 126.675285
|
[
0,
0,
0,
3.1213539518924054,
2.047280438683336,
4.991232691654027,
1.5606769759462027,
1.023640219341668,
2.4956163458270137,
4.682030927838608,
3.0709206580250044,
7.486849037481039,
4.178417651323578,
1.9115088945507344,
6.917058302831141,
1.4819416310326472,
3.0709206580250044,
6.0443755154769105,
2.143025597374788,
0.13577154413260123,
5.474584780827013,
2.0642902524612325,
2.1830519828159374,
3.065407080476911,
4.760766272752164,
1.0236402193416676,
3.9380898678311422,
4.099682306410022,
3.9587893332340705,
4.507880602481039
] |
[
4.464154947618734,
0,
2.012264256654026,
1.7785529561660764,
4.094560877366672,
2.012264256654026,
0,
0,
5.95793687
] |
[
49,
49,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-7027
|
InBO3
|
R-3c
|
B-In-O
| 10
|
# generated using pymatgen
data_InBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89672205
_cell_length_b 4.89672205
_cell_length_c 5.95793687
_cell_angle_alpha 65.73603419
_cell_angle_beta 65.73603419
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBO3
_chemical_formula_sum 'In2 B2 O6'
_cell_volume 108.90366358
_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
In In0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.75000000 0.75000000 0.75000000 1
B B3 1 0.25000000 0.25000000 0.25000000 1
O O4 1 0.53315900 0.25000000 0.25000000 1
O O5 1 0.25000000 0.96684100 0.25000000 1
O O6 1 0.96684100 0.53315900 0.25000000 1
O O7 1 0.46684100 0.75000000 0.75000000 1
O O8 1 0.75000000 0.03315900 0.75000000 1
O O9 1 0.03315900 0.46684100 0.75000000 1
| 0
| 2.6556
| null | -0.000007
| 1,585.33398
| 129.569153
|
[
2.291519285,
0,
1.4031508787798409e-16,
-1.8836352823388807e-16,
3.076209865,
3.972859045,
-1.8836352823388807e-16,
3.076209865,
1.8836352823388807e-16,
2.291519285,
0,
3.972859045,
2.336395344578569,
2.2674009546483185,
1.9864295225000002,
0.044876059578568855,
0.8088089103516817,
5.9592885675,
2.246643225421431,
3.8850187753516816,
5.9592885675,
4.538162510421431,
5.343610819648318,
1.9864295225000006,
3.9997786246928073,
1.111548690086294,
7.1643360141150385,
1.7082593396928067,
1.964661174913706,
3.1914769691150386,
1.7082593396928067,
1.964661174913706,
0.781382075884962,
0.5832599453071926,
5.040871039913706,
3.1914769691150386,
0.5832599453071926,
5.040871039913706,
0.7813820758849621,
2.8747792303071926,
4.187758555086294,
4.754241120884962,
2.8747792303071926,
4.187758555086294,
7.1643360141150385,
3.9997786246928073,
1.111548690086294,
4.754241120884962,
3.2746382087559676,
5.894644233095922,
1.9864295225000006,
0.9831189237559678,
3.333985361904078,
5.9592885675,
1.308400361244032,
0.2577754969040779,
5.9592885675,
3.5999196462440324,
2.818434368095922,
1.9864295225000004
] |
[
4.58303857,
0,
2.8063017575596817e-16,
-3.7672705646777614e-16,
6.15241973,
3.7672705646777614e-16,
0,
0,
7.94571809
] |
[
49,
49,
49,
49,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003713360>
|
InBO3
|
Pnma
|
B-In-O
| 20
|
# generated using pymatgen
data_InBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58303857
_cell_length_b 6.15241973
_cell_length_c 7.94571809
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBO3
_chemical_formula_sum 'In4 B4 O12'
_cell_volume 224.04364046
_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
In In0 1 0.50000000 0.00000000 0.00000000 1
In In1 1 0.00000000 0.50000000 0.50000000 1
In In2 1 0.00000000 0.50000000 0.00000000 1
In In3 1 0.50000000 0.00000000 0.50000000 1
B B4 1 0.50979177 0.36853808 0.25000000 1
B B5 1 0.00979177 0.13146192 0.75000000 1
B B6 1 0.49020823 0.63146192 0.75000000 1
B B7 1 0.99020823 0.86853808 0.25000000 1
O O8 1 0.87273510 0.18066854 0.90165998 1
O O9 1 0.37273510 0.31933146 0.40165998 1
O O10 1 0.37273510 0.31933146 0.09834002 1
O O11 1 0.12726490 0.81933146 0.40165998 1
O O12 1 0.12726490 0.81933146 0.09834002 1
O O13 1 0.62726490 0.68066854 0.59834002 1
O O14 1 0.62726490 0.68066854 0.90165998 1
O O15 1 0.87273510 0.18066854 0.59834002 1
O O16 1 0.71451247 0.95810177 0.25000000 1
O O17 1 0.21451247 0.54189823 0.75000000 1
O O18 1 0.28548753 0.04189823 0.75000000 1
O O19 1 0.78548753 0.45810177 0.25000000 1
| 0.040863
| null | null | -0
| 1,585.33398
| 123.764824
|
[
0,
0,
0,
0.6356329995521778,
3.3092406051831085,
1.679502928255188,
3.1840723546935723,
1.1030802017277026,
1.6795029277381324,
1.4425843014326387,
1.666396786825199,
3.811672080776778,
2.3771210528131124,
2.7459240200856114,
-0.4526662247834568
] |
[
4.45829203226427,
0,
-1.6873072927789234,
-0.6385866780185196,
4.41232080691081,
-1.6873072917448115,
0,
0,
6.733620440517056
] |
[
38,
47,
47,
50,
50
] |
[
1,
1,
1
] |
mp-7366
|
Sr(AgSn)2
|
I4/mmm
|
Ag-Sn-Sr
| 5
|
# generated using pymatgen
data_Sr(AgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76690400
_cell_length_b 4.76690400
_cell_length_c 6.73362044
_cell_angle_alpha 110.72989795
_cell_angle_beta 110.72989795
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AgSn)2
_chemical_formula_sum 'Sr1 Ag2 Sn2'
_cell_volume 132.45984011
_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
Ag Ag1 1 0.75000000 0.25000000 0.50000000 1
Ag Ag2 1 0.25000000 0.75000000 0.50000000 1
Sn Sn3 1 0.37766900 0.37766900 0.75533800 1
Sn Sn4 1 0.62233100 0.62233100 0.24466200 1
| 0
| 0
| null | -0
| 1,747.049169
| 56.429844
|
[
0,
0,
0,
2.347378747200439,
2.6541391865980115,
-0.3224627543844178,
1.5012206031624011,
1.697403380738146,
4.294336409843023,
3.154352545600214,
1.0878856418340392,
1.9859368274588927,
0.6942468047626255,
3.2636569255021177,
1.985936827999713
] |
[
4.384405416019009,
0,
-1.532707088081928,
-0.535806065656169,
4.351542567336157,
-1.5327070870002875,
0,
0,
7.037287830540821
] |
[
38,
47,
47,
50,
50
] |
[
1,
1,
1
] |
alex<agm002947529>
|
Sr(AgSn)2
|
I4/mmm
|
Ag-Sn-Sr
| 5
|
# generated using pymatgen
data_Sr(AgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64458845
_cell_length_b 4.64458845
_cell_length_c 7.03728783
_cell_angle_alpha 109.26868269
_cell_angle_beta 109.26868269
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AgSn)2
_chemical_formula_sum 'Sr1 Ag2 Sn2'
_cell_volume 134.26389954
_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
Ag Ag1 1 0.60993065 0.60993065 0.21986131 1
Ag Ag2 1 0.39006935 0.39006935 0.78013869 1
Sn Sn3 1 0.25000000 0.75000000 0.50000000 1
Sn Sn4 1 0.75000000 0.25000000 0.50000000 1
| 0.06148
| null | null | -0.000104
| 1,747.049169
| 45.109203
|
[
1.9826365810529176,
4.89462315143237,
3.1055272123795246,
0.7872774227833657,
1.9435868060645964,
5.75631370416553,
3.9505036069748183,
0.6319439416386395,
6.24380687381968,
4.442138093251373,
6.2062660158583265,
5.153575500765267,
5.338321043686442,
4.058110603046031,
3.166231662344465,
3.054320656539749,
2.7800993544509356,
8.231150712240481,
3.6875882776046622,
1.322525602044915,
3.1352255508426805,
4.705053422621529,
5.515684355452051,
8.262156823742266,
4.1963208501130955,
3.419104978748483,
5.698691187292473,
0.8316579025062443,
1.322525602044915,
1.8473577652505064,
7.560983797719947,
5.515684355452051,
9.55002460933444
] |
[
5.622727696389908,
0,
2.535541458039891,
2.7699140038362833,
6.838209957496966,
1.3596884465450543,
0,
0,
7.50215247
] |
[
38,
38,
47,
47,
47,
47,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] |
alex<agm003364485>
|
Sr2Ag4Sn5
|
Immm
|
Ag-Sn-Sr
| 11
|
# generated using pymatgen
data_Sr2Ag4Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16798486
_cell_length_b 7.50215247
_cell_length_c 7.50215247
_cell_angle_alpha 79.55801832
_cell_angle_beta 65.72723961
_cell_angle_gamma 65.72723961
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ag4Sn5
_chemical_formula_sum 'Sr2 Ag4 Sn5'
_cell_volume 288.45320529
_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 1.00000000 0.71577550 0.28422450 1
Sr Sr1 1 1.00000000 0.28422450 0.71577550 1
Ag Ag2 1 0.65707001 0.09241365 0.59344633 1
Ag Ag3 1 0.34292999 0.90758635 0.40655367 1
Ag Ag4 1 0.65707001 0.59344633 0.09241365 1
Ag Ag5 1 0.34292999 0.40655367 0.90758635 1
Sn Sn6 1 0.56056076 0.19340231 0.19340231 1
Sn Sn7 1 0.43943924 0.80659769 0.80659769 1
Sn Sn8 1 0.50000000 0.50000000 0.50000000 1
Sn Sn9 1 0.05263462 0.19340231 0.19340231 1
Sn Sn10 1 0.94736538 0.80659769 0.80659769 1
| 0.077196
| null | null | -0.000031
| 1,732.505515
| 47.386189
|
[
5.03576635141237,
4.3623936433321155,
10.970485312284532,
3.975847209410282,
4.1675352195861946,
4.696038128659885,
2.1354680880278973,
1.5720595607509795,
1.72375187884264,
3.195387230029985,
1.7669179844969003,
7.998199062467287,
3.194488023169798,
5.3161031199804025,
8.002003537111424,
3.9767464162704687,
0.6183500841026928,
4.692233654015748,
2.082902809790698,
5.0283811856063485,
1.946158003549556,
5.836081537201306,
4.28959256061743,
7.584316337761571,
5.08833162964957,
0.9060720184767468,
10.748079187577616,
1.335152902238961,
1.6448606434656652,
5.109920853365601
] |
[
4.816685257904773,
0,
1.1384152380673762,
2.354549181535494,
5.934453204083095,
0.796810073059797,
0,
0,
10.75901188
] |
[
38,
38,
38,
38,
47,
47,
50,
50,
50,
50
] |
[
1,
1,
1
] |
alex<agm003391009>
|
Sr2AgSn2
|
C2/m
|
Ag-Sn-Sr
| 10
|
# generated using pymatgen
data_Sr2AgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94938846
_cell_length_b 6.43401453
_cell_length_c 10.75901188
_cell_angle_alpha 82.88603295
_cell_angle_beta 76.70226340
_cell_angle_gamma 67.37942833
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2AgSn2
_chemical_formula_sum 'Sr4 Ag2 Sn4'
_cell_volume 307.53982686
_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 0.68614538 0.73509614 0.89261310 1
Sr Sr1 1 0.48214466 0.70226103 0.33344964 1
Sr Sr2 1 0.31385462 0.26490386 0.10738690 1
Sr Sr3 1 0.51785534 0.29773897 0.66655036 1
Ag Ag4 1 0.22531573 0.89580336 0.65356518 1
Ag Ag5 1 0.77468427 0.10419664 0.34643482 1
Sn Sn6 1 0.01823787 0.84732005 0.11620422 1
Sn Sn7 1 0.85829690 0.72282861 0.56057759 1
Sn Sn8 1 0.98176213 0.15267995 0.88379578 1
Sn Sn9 1 0.14170310 0.27717139 0.43942241 1
| 0.000446
| null | null | 0.000067
| 2,029.875576
| 38.514835
|
[
0,
0,
5.041796605,
1.5859400122692493,
2.738580277377414,
10.083593210000002,
1.5881306146907423,
2.7373154593952145,
5.041796605000001,
4.743360149377251,
2.7385802225640674,
10.083593210000002,
4.741169483662755,
2.737315514208562,
5.041796605000002,
3.1646500333535004,
0.004174200814667066,
10.083593210000002,
3.1646500650000005,
0.0067036723390246885,
5.041796605000001,
3.1646500649999987,
3.6892313953886844,
2.4956141967055876,
3.1646500649999987,
3.6892313953886844,
7.587979013294416,
1.552006988654285,
0.8960516526837328,
2.4956141967055867,
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4.777293141345715,
0.8960516526837321,
2.4956141967055876,
4.777293141345715,
0.8960516526837321,
7.587979013294416,
-4.928354213618042e-16,
3.654223133837434,
2.5260742108946945,
-4.928354213618042e-16,
3.654223133837434,
7.557518999105309,
0,
0,
0
] |
[
6.329300130000001,
0,
1.792944804070171e-15,
-3.1646500650000022,
5.481334700756149,
3.875578572523713e-16,
0,
0,
10.08359321
] |
[
3,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
25
] |
[
1,
1,
1
] |
mp-1028092
|
LiMg14Mn
|
P-6m2
|
Li-Mg-Mn
| 16
|
# generated using pymatgen
data_LiMg14Mn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32930013
_cell_length_b 6.32930013
_cell_length_c 10.08359321
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg14Mn
_chemical_formula_sum 'Li1 Mg14 Mn1'
_cell_volume 349.83022414
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Mg Mg1 1 0.49961923 0.99923847 0.00000000 1
Mg Mg2 1 0.49938850 0.99877699 0.50000000 1
Mg Mg3 1 0.00076153 0.50038076 0.00000000 1
Mg Mg4 1 0.00122301 0.50061151 0.50000000 1
Mg Mg5 1 0.49961924 0.50038077 0.00000000 1
Mg Mg6 1 0.49938850 0.50061150 0.50000000 1
Mg Mg7 1 0.16347326 0.83652674 0.75250745 1
Mg Mg8 1 0.16347326 0.83652674 0.24749255 1
Mg Mg9 1 0.67305348 0.83652674 0.75250745 1
Mg Mg10 1 0.67305348 0.83652674 0.24749255 1
Mg Mg11 1 0.16347326 0.32694652 0.75250745 1
Mg Mg12 1 0.16347326 0.32694652 0.24749255 1
Mg Mg13 1 0.66666667 0.33333333 0.74948670 1
Mg Mg14 1 0.66666667 0.33333333 0.25051330 1
Mn Mn15 1 0.00000000 0.00000000 0.00000000 1
| 0.07978
| 0
| null | 0.011802
| 741.455649
| 38.86348
|
[
2.454808630171443,
1.4587351919195548,
6.165424735621827,
0,
0,
0,
5.11018249101514e-10,
4.3480339192802955,
1.8097176099239625,
2.4548086548085046,
2.215787779038491,
2.8960527291285674,
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3.5909813321613595,
5.079089616417222,
2.4548086057383096,
2.436815360997997,
0.044587459527485995,
2.4944152197166798e-8,
3.369953750201853,
7.930554886018304,
2.4548086305649575,
4.8069824843037585,
4.37839094464865,
1.1750346499072936e-10,
0.9997866268960921,
3.5967514008971397
] |
[
4.90961726,
0,
3.0062735312487994e-16,
-2.454808629317539,
5.80676911119985,
-1.4322564744542094,
0,
0,
9.40739882
] |
[
38,
38,
38,
47,
47,
50,
50,
50,
50
] |
[
1,
1,
1
] |
alex<agm003332587>
|
Sr3(AgSn2)2
|
C2/m
|
Ag-Sn-Sr
| 9
|
# generated using pymatgen
data_Sr3(AgSn2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90961726
_cell_length_b 6.46498349
_cell_length_c 9.40739882
_cell_angle_alpha 102.79953736
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.31562234
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AgSn2)2
_chemical_formula_sum 'Sr3 Ag2 Sn4'
_cell_volume 268.19566352
_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 0.62560644 0.25121288 0.69362702 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 0.37439356 0.74878712 0.30637298 1
Ag Ag3 1 0.69079352 0.38158703 0.36594422 1
Ag Ag4 1 0.30920648 0.61841297 0.63405578 1
Sn Sn5 1 0.70982540 0.41965081 0.06863056 1
Sn Sn6 1 0.29017460 0.58034919 0.93136944 1
Sn Sn7 1 0.91391197 0.82782394 0.59145437 1
Sn Sn8 1 0.08608803 0.17217606 0.40854563 1
| 0.005047
| null | null | 0.00018
| 1,940.721961
| 39.44339
|
[
2.2032311,
2.48106962,
4.37544551608656,
-1.51921698429737e-16,
2.48106962,
10.403591114801078,
0,
0,
1.701367087899684,
2.2032311,
0,
7.773632255423161,
-1.51921698429737e-16,
2.48106962,
6.900541090497833,
0,
0,
5.253023645276241,
2.2032311,
0,
11.269393679795707,
2.2032311,
2.48106962,
0.8950526516498547
] |
[
4.4064622,
0,
2.698179914396902e-16,
-3.03843396859474e-16,
4.96213924,
3.03843396859474e-16,
0,
0,
12.14301173
] |
[
38,
38,
38,
38,
47,
47,
47,
50
] |
[
1,
1,
1
] |
alex<agm003553656>
|
Sr4Ag3Sn
|
Pmm2
|
Ag-Sn-Sr
| 8
|
# generated using pymatgen
data_Sr4Ag3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40646220
_cell_length_b 4.96213924
_cell_length_c 12.14301173
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Ag3Sn
_chemical_formula_sum 'Sr4 Ag3 Sn1'
_cell_volume 265.51276741
_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 0.36032622 1
Sr Sr1 1 0.00000000 0.50000000 0.85675542 1
Sr Sr2 1 0.00000000 0.00000000 0.14011080 1
Sr Sr3 1 0.50000000 0.00000000 0.64017333 1
Ag Ag4 1 0.00000000 0.50000000 0.56827262 1
Ag Ag5 1 0.00000000 0.00000000 0.43259644 1
Ag Ag6 1 0.50000000 0.00000000 0.92805590 1
Sn Sn7 1 0.50000000 0.50000000 0.07370928 1
| 0.046938
| null | null | 0.000005
| 2,137.277978
| 34.009014
|
[
-0.1200855725952859,
2.7155780163827314,
-0.5400081709784157,
0.8934234977361064,
0.42535847746449734,
2.8027749964301583,
1.2237648353210235,
5.714928604440147,
-2.7967097909392615,
4.083687665227777,
2.3275058891783726,
0.6024861483439014,
0.025688418146617823,
5.230175518025461,
2.681334004781754,
2.885611248053371,
1.8427528027636857,
6.080529944064919,
3.2159525856382882,
7.132322929739336,
0.4810451566954975,
4.22946165596968,
4.8421033908211015,
3.823828324104072,
1.7509071027152836,
0.01979991605784889,
-0.5397149544847968,
2.358468980659111,
7.537881491145984,
3.8235351076104536,
-0.23830510581581313,
2.762073477014362,
5.137808255729208,
4.347681189190207,
4.795607930189471,
-1.8539881026035512
] |
[
6.960564779508065,
0,
-2.289767451553058,
-2.8511886961336703,
7.557681407203833,
-3.6345063753212847,
0,
0,
9.20809398
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
47,
47,
50,
50
] |
[
1,
1,
1
] |
alex<agm003751230>
|
Sr4AgSn
|
C2/c
|
Ag-Sn-Sr
| 12
|
# generated using pymatgen
data_Sr4AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32751643
_cell_length_b 8.85762168
_cell_length_c 9.20809398
_cell_angle_alpha 114.22527200
_cell_angle_beta 108.20928655
_cell_angle_gamma 100.22703157
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4AgSn
_chemical_formula_sum 'Sr8 Ag2 Sn2'
_cell_volume 484.39851479
_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 0.12992989 0.35931364 0.11548848 1
Sr Sr1 1 0.15140912 0.05628161 0.36424721 1
Sr Sr2 1 0.48555859 0.75617485 0.11548848 1
Sr Sr3 1 0.71283809 0.30796560 0.36424721 1
Sr Sr4 1 0.28716191 0.69203440 0.63575279 1
Sr Sr5 1 0.51444141 0.24382515 0.88451152 1
Sr Sr6 1 0.84859088 0.94371839 0.63575279 1
Sr Sr7 1 0.87007011 0.64068636 0.88451152 1
Ag Ag8 1 0.25261984 0.00261984 0.00523969 1
Ag Ag9 1 0.74738016 0.99738016 0.99476031 1
Sn Sn10 1 0.11546572 0.36546572 0.73093144 1
Sn Sn11 1 0.88453428 0.63453428 0.26906856 1
| 0.077125
| null | null | 0.000635
| 2,412.913429
| 25.539898
|
[
4.975388431067897,
3.5181308986452087,
8.61762555,
4.977908100446415,
1.758174611670656,
5.7450837,
2.4864343808446887,
1.758174611670656,
4.306630677309067,
2.4864343808446896,
1.758174611670656,
7.183536722690935,
3.316925620711931,
4.107158561375257,
5.7450837,
0,
0,
0
] |
[
4.9753884310678975,
0,
2.8725418499999997,
1.6584628103559649,
4.690841198193611,
2.8725418499999997,
0,
0,
5.7450837
] |
[
38,
47,
47,
47,
47,
50
] |
[
1,
1,
1
] |
alex<agm001185271>
|
SrAg4Sn
|
F-43m
|
Ag-Sn-Sr
| 6
|
# generated using pymatgen
data_SrAg4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74508370
_cell_length_b 5.74508370
_cell_length_c 5.74508370
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAg4Sn
_chemical_formula_sum 'Sr1 Ag4 Sn1'
_cell_volume 134.08311243
_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
Ag Ag1 1 0.62518991 0.62518991 0.62518991 1
Ag Ag2 1 0.62518991 0.12443027 0.62518991 1
Ag Ag3 1 0.12443027 0.62518991 0.62518991 1
Ag Ag4 1 0.62518991 0.62518991 0.12443027 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
| 0.004114
| null | null | 0
| 1,657.029289
| 58.181969
|
[
5.345124154292046,
4.819714565839426,
5.999341114170008,
2.8243592898694034,
2.5467332873113455,
3.170047003547248,
4.46652552323876,
7.366447853150773,
8.740875853287942,
0.3817838011580352,
3.6832239265753866,
7.8838513244293145,
0,
0,
3.72766953,
0.5250994766497874,
5.065848656654053,
2.9177296897705665,
3.0764929599271076,
7.366447853150773,
6.251658427946689,
5.331458609900625,
2.3005991964967203,
8.312363588858629,
5.856558086550412,
7.366447853150773,
3.774754218629195,
2.8380248342608247,
5.065848656654053,
8.312363588858629,
0.23846812566628292,
2.3005991964967203,
5.394633899088061,
6.482267277241429,
2.539911735605895,
3.5857303441260777,
3.194713137397224,
6.185850681030472,
3.5857303441260777,
2.8167941031156074,
2.539911735605894,
6.851490504629972,
1.6872161669200199,
4.8265361175448795,
5.583657773591181,
4.974770306764226,
1.1805971721203024,
5.583657773591181,
5.352689341045843,
4.8265361175448795,
2.317897613087286,
7.349319019197841,
6.626903118309346,
8.24883959292523,
0.8201644249636079,
0.7395447348414271,
0.9205485247920273
] |
[
7.4059158418453785,
0,
0.8570245288586281,
0.7635676023160703,
7.366447853150773,
0.8570245288586282,
0,
0,
7.45533906
] |
[
38,
38,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
50,
50
] |
[
1,
1,
1
] |
alex<agm003301495>
|
Sr2Ag15Sn2
|
R-3m
|
Ag-Sn-Sr
| 19
|
# generated using pymatgen
data_Sr2Ag15Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45533906
_cell_length_b 7.45533906
_cell_length_c 7.45533906
_cell_angle_alpha 83.39900121
_cell_angle_beta 83.39900121
_cell_angle_gamma 83.39900121
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ag15Sn2
_chemical_formula_sum 'Sr2 Ag15 Sn2'
_cell_volume 406.72820514
_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 0.34572067 0.34572067 0.34572067 1
Sr Sr1 1 0.65427933 0.65427933 0.65427933 1
Ag Ag2 1 0.00000000 0.50000000 1.00000000 1
Ag Ag3 1 0.50000000 0.00000000 0.00000000 1
Ag Ag4 1 1.00000000 0.00000000 0.50000000 1
Ag Ag5 1 0.31230781 0.00000000 0.68769219 1
Ag Ag6 1 1.00000000 0.68769219 0.31230781 1
Ag Ag7 1 0.68769219 0.31230781 0.00000000 1
Ag Ag8 1 0.00000000 0.31230781 0.68769219 1
Ag Ag9 1 0.31230781 0.68769219 0.00000000 1
Ag Ag10 1 0.68769219 0.00000000 0.31230781 1
Ag Ag11 1 0.65520536 0.16026682 0.65520536 1
Ag Ag12 1 0.16026682 0.65520536 0.65520536 1
Ag Ag13 1 0.65520536 0.65520536 0.16026682 1
Ag Ag14 1 0.34479464 0.83973318 0.34479464 1
Ag Ag15 1 0.83973318 0.34479464 0.34479464 1
Ag Ag16 1 0.34479464 0.34479464 0.83973318 1
Sn Sn17 1 0.10039367 0.10039367 0.10039367 1
Sn Sn18 1 0.89960633 0.89960633 0.89960633 1
| 0.024738
| null | null | 0.000001
| 1,561.457007
| 53.880157
|
[
2.4588805595211696,
4.772062061519399,
6.434016579377724,
-1.1111486371952485e-10,
1.1073801171727091,
14.682119199377723,
2.4588805595211696,
4.772062061519399,
1.8140860406222763,
-1.1111486371952485e-10,
1.1073801171727091,
10.062188660622274,
2.4588805352589618,
1.5171655369376136,
4.12405131,
2.4151093613823054e-8,
4.362276641754495,
12.37215393,
2.4588805842385657,
3.490520461390833,
14.845705798184811,
-2.4828510703715022e-8,
2.3889217173012756,
6.597603178184812,
2.4588805842385657,
3.490520461390833,
9.898602061815186,
-2.4828510703715022e-8,
2.3889217173012756,
1.6504994418151873,
2.458880584452793,
1.355512508422502,
7.633952033193795,
-2.50427379525422e-8,
4.523929670269607,
15.882054653193794,
2.458880584452793,
1.355512508422502,
0.6141505868062046,
-2.50427379525422e-8,
4.523929670269607,
8.862253206806205,
-2.4983202742316e-8,
3.9305962381105632,
4.12405131,
2.4588805843932575,
1.9488459405815457,
12.37215393
] |
[
4.91776112,
0,
3.011260207289651e-16,
-2.458880560589945,
5.879442178692109,
3.902279614041097e-16,
0,
0,
16.49620524
] |
[
38,
38,
38,
38,
38,
38,
47,
47,
47,
47,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] |
alex<agm003330646>
|
Sr3Ag2Sn3
|
Cmcm
|
Ag-Sn-Sr
| 16
|
# generated using pymatgen
data_Sr3Ag2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91776112
_cell_length_b 6.37290624
_cell_length_c 16.49620524
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.69549316
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ag2Sn3
_chemical_formula_sum 'Sr6 Ag4 Sn6'
_cell_volume 476.96619948
_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 0.90582609 0.81165218 0.39003010 1
Sr Sr1 1 0.09417391 0.18834782 0.89003010 1
Sr Sr2 1 0.90582609 0.81165218 0.10996990 1
Sr Sr3 1 0.09417391 0.18834782 0.60996990 1
Sr Sr4 1 0.62902291 0.25804583 0.25000000 1
Sr Sr5 1 0.37097709 0.74195417 0.75000000 1
Ag Ag6 1 0.79684113 0.59368225 0.89994672 1
Ag Ag7 1 0.20315887 0.40631775 0.39994672 1
Ag Ag8 1 0.79684113 0.59368225 0.60005328 1
Ag Ag9 1 0.20315887 0.40631775 0.10005328 1
Sn Sn10 1 0.61527561 0.23055121 0.46277019 1
Sn Sn11 1 0.38472439 0.76944879 0.96277019 1
Sn Sn12 1 0.61527561 0.23055121 0.03722981 1
Sn Sn13 1 0.38472439 0.76944879 0.53722981 1
Sn Sn14 1 0.33426608 0.66853217 0.25000000 1
Sn Sn15 1 0.66573392 0.33146783 0.75000000 1
| 0.01086
| null | null | -0.000001
| 1,989.177484
| 40.63364
|
[
3.39204532637234,
3.112356916472477,
-2.522064362170636,
1.7787563112063747,
4.025323180172636,
0.526956211589203,
0.23797695367905294,
2.1569984837944896,
2.2163244427678928,
0.9211138486128009,
0.4806973404271748,
4.383757434845891,
2.3350238696511303,
1.2862598314024358,
0.5801450645790006
] |
[
4.73096734911584,
0,
-1.8325914683601503,
-1.2053935417968131,
4.458349220310215,
-2.138867520064796,
0,
0,
6.0295723
] |
[
38,
47,
47,
47,
50
] |
[
1,
1,
1
] |
alex<agm003715994>
|
SrAg3Sn
|
Cm
|
Ag-Sn-Sr
| 5
|
# generated using pymatgen
data_SrAg3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07350407
_cell_length_b 5.08965673
_cell_length_c 6.02957230
_cell_angle_alpha 114.84961874
_cell_angle_beta 111.17441664
_cell_angle_gamma 93.95935926
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAg3Sn
_chemical_formula_sum 'Sr1 Ag3 Sn1'
_cell_volume 127.17757530
_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 0.89485421 0.69809626 0.10132945 1
Ag Ag1 1 0.60602270 0.90287301 0.59186188 1
Ag Ag2 1 0.17357119 0.48381102 0.59195197 1
Ag Ag3 1 0.22216997 0.10781958 0.83281463 1
Sn Sn4 1 0.56706943 0.28850585 0.37090980 1
| 0.059356
| null | null | -0.000086
| 1,709.347606
| 48.655693
|
[
0,
0,
6.667805337160357,
0,
0,
2.0757893628396418,
1.9032895699999999,
1.90328957,
2.3308574797510423e-16,
1.9032895699999999,
1.90328957,
4.37179735
] |
[
3.80657914,
0,
2.3308574797510423e-16,
-2.3308574797510423e-16,
3.80657914,
2.3308574797510423e-16,
0,
0,
8.7435947
] |
[
38,
38,
47,
50
] |
[
1,
1,
1
] |
alex<agm001127114>
|
Sr2AgSn
|
P4/mmm
|
Ag-Sn-Sr
| 4
|
# generated using pymatgen
data_Sr2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80657914
_cell_length_b 3.80657914
_cell_length_c 8.74359470
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2AgSn
_chemical_formula_sum 'Sr2 Ag1 Sn1'
_cell_volume 126.69507872
_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 0.76259314 1
Sr Sr1 1 0.00000000 0.00000000 0.23740686 1
Ag Ag2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
| 0.067562
| null | null | 0.000003
| 2,156.874626
| 37.113686
|
[
1.6308075448229444,
1.1531550737544884,
2.824641525,
4.892422634468834,
3.459465221263467,
8.473924575,
0,
0,
0,
3.2616150896458893,
2.3063101475089773,
5.649283049999999
] |
[
4.892422634468835,
0,
2.824641525,
1.630807544822944,
4.612620295017956,
2.824641525,
0,
0,
5.649283049999999
] |
[
38,
38,
47,
50
] |
[
1,
1,
1
] |
alex<agm002189298>
|
Sr2AgSn
|
Fm-3m
|
Ag-Sn-Sr
| 4
|
# generated using pymatgen
data_Sr2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64928305
_cell_length_b 5.64928305
_cell_length_c 5.64928305
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2AgSn
_chemical_formula_sum 'Sr2 Ag1 Sn1'
_cell_volume 127.48673762
_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
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
| 0.029731
| null | null | 0.000001
| 2,156.874626
| 37.73167
|
[
-1.7890666267335841e-16,
2.92176753,
1.7890666267335841e-16,
0,
0,
2.92176753,
1.8832659749999998,
2.92176753,
2.9217675300000003,
1.883265975,
0,
1.1531678241134348e-16
] |
[
3.76653195,
0,
2.3063356482268696e-16,
-3.5781332534671683e-16,
5.84353506,
3.5781332534671683e-16,
0,
0,
5.84353506
] |
[
38,
38,
47,
50
] |
[
1,
1,
1
] |
alex<agm001226632>
|
Sr2AgSn
|
P4/mmm
|
Ag-Sn-Sr
| 4
|
# generated using pymatgen
data_Sr2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76653195
_cell_length_b 5.84353506
_cell_length_c 5.84353506
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2AgSn
_chemical_formula_sum 'Sr2 Ag1 Sn1'
_cell_volume 128.61539756
_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 0.50000000 0.00000000 1
Sr Sr1 1 1.00000000 0.00000000 0.50000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.50000000 0.00000000 0.00000000 1
| 0.045156
| null | null | 0.000002
| 2,156.874626
| 37.4361
|
[
3.763721616144031,
1.520678728504708,
7.431374977226062,
3.0418441139364907,
0.7731490620424413,
3.5674939197967577,
0.3609387511037695,
0.3737648332311333,
1.9319405287146525,
4.069287232490683,
4.213890747863165,
9.066928368672892,
4.505356242752526,
2.2886675955495344,
11.401006911346613,
2.3002094873279946,
0.005160194997614867,
-0.4021380143237933,
1.1025733777122662,
1.1417537002759597,
5.901572462835203,
3.327652605882186,
3.4459018808183397,
5.097296434552342,
0.6489185838062764,
3.0487661996369932,
3.473365367443646,
1.4059676533021068,
3.8327171720044553,
7.525503530308622,
1.836588457049311,
1.9018523043634177,
9.830420562443644,
2.5936375265451423,
2.68580327673088,
1.1684483349438994
] |
[
4.590452738283296,
0,
-0.8576207468533142,
-0.16022675468884268,
4.587655581094299,
-0.8576207461238637,
0,
0,
12.714110390364723
] |
[
12,
12,
12,
12,
48,
48,
48,
48,
48,
48,
48,
48
] |
[
1,
1,
1
] |
alex<agm003211139>
|
MgCd2
|
I4_1/amd
|
Cd-Mg
| 12
|
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66987898
_cell_length_b 4.66987898
_cell_length_c 12.71411039
_cell_angle_alpha 100.58240307
_cell_angle_beta 100.58240307
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg4 Cd8'
_cell_volume 267.75174095
_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 0.33147186 0.83147186 0.66294372 1
Mg Mg1 1 0.16852814 0.66852814 0.33705628 1
Mg Mg2 1 0.08147186 0.08147186 0.16294372 1
Mg Mg3 1 0.91852814 0.91852814 0.83705628 1
Cd Cd4 1 0.49887520 0.99887520 0.99775040 1
Cd Cd5 1 0.00112480 0.50112480 0.00224960 1
Cd Cd6 1 0.24887520 0.24887520 0.49775040 1
Cd Cd7 1 0.75112480 0.75112480 0.50224960 1
Cd Cd8 1 0.66455865 0.16455865 0.32911729 1
Cd Cd9 1 0.83544135 0.33544135 0.67088271 1
Cd Cd10 1 0.41455865 0.41455865 0.82911729 1
Cd Cd11 1 0.58544135 0.58544135 0.17088271 1
| 0.074311
| null | null | 0.000013
| 1,221.951454
| 42.818913
|
[
0,
0,
0,
2.845453367545182,
1.826219832209563,
4.510049127264783,
3.301903924046575,
2.1191710603736276,
3.3929601460713967,
2.3890028110437895,
1.5332686040454981,
5.62713810845817
] |
[
4.0175263010168525,
0,
1.641590012264783,
1.6733804340735114,
3.652439664419126,
1.641590012264783,
0,
0,
5.73691823
] |
[
56,
6,
7,
7
] |
[
1,
1,
1
] |
mp-1029375
|
BaCN2
|
R-3m
|
Ba-C-N
| 4
|
# generated using pymatgen
data_BaCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33996951
_cell_length_b 4.33996951
_cell_length_c 5.73691823
_cell_angle_alpha 67.77472359
_cell_angle_beta 67.77472359
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCN2
_chemical_formula_sum 'Ba1 C1 N2'
_cell_volume 84.18223226
_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
C C1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.41979300 0.41979300 0.74062100 1
N N3 1 0.58020700 0.58020700 0.25937900 1
| 0.002555
| 2.8508
| 47.639279
| -0
| 1,893.781037
| 48.377361
|
[
0,
0,
0,
5.2604448158859825,
3.217301313733423,
2.183383360539394,
2.641406530301358,
1.6154908943021213,
10.966665088007543,
3.95092567309367,
2.416396104017772,
6.575024224273469,
6.009201358754252,
1.997101263915491,
4.682333349090988,
4.515296732453462,
4.4397083064410765,
4.682333349090988,
3.2653581266134575,
1.9971012639154906,
3.8641619036630432,
1.892649987433087,
2.835690944120053,
8.46771509945595,
4.6364932195738815,
2.835690944120053,
9.285886544883894,
3.3865546137338773,
0.39308390159446716,
8.46771509945595,
6.744114124793133,
4.124717204168722,
7.120188354829779,
1.1577372213942072,
0.7080750038668207,
6.029860093717157
] |
[
5.428799623311573,
0,
1.6187837492734687,
2.473051722875767,
4.832792208035544,
1.6187837492734685,
0,
0,
9.91248095
] |
[
38,
47,
47,
47,
47,
47,
47,
47,
47,
47,
50,
50
] |
[
1,
1,
1
] |
alex<agm003537933>
|
SrAg9Sn2
|
R-3m
|
Ag-Sn-Sr
| 12
|
# generated using pymatgen
data_SrAg9Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66500893
_cell_length_b 5.66500893
_cell_length_c 9.91248095
_cell_angle_alpha 73.39623650
_cell_angle_beta 73.39623650
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAg9Sn2
_chemical_formula_sum 'Sr1 Ag9 Sn2'
_cell_volume 260.06643236
_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
Ag Ag1 1 0.33427692 0.33427692 0.99716923 1
Ag Ag2 1 0.66572308 0.66572308 0.00283077 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Ag Ag4 1 0.58676037 0.08133681 0.74514244 1
Ag Ag5 1 0.08133681 0.58676037 0.74514244 1
Ag Ag6 1 0.58676037 0.58676037 0.74514244 1
Ag Ag7 1 0.41323963 0.91866319 0.25485756 1
Ag Ag8 1 0.41323963 0.41323963 0.25485756 1
Ag Ag9 1 0.91866319 0.41323963 0.25485756 1
Sn Sn10 1 0.14651468 0.14651468 0.56045595 1
Sn Sn11 1 0.85348532 0.85348532 0.43954405 1
| 0.070291
| null | null | 0.000174
| 1,544.828066
| 52.474033
|
[
3.6954988724999995,
7.947726653215055,
5.970551916613329,
1.2318329575,
0.031867546784946,
2.500815043386671,
3.6954988724999995,
3.957929553215054,
6.736498523386671,
1.2318329574999998,
4.021664646784946,
1.7348684366133291,
1.2318329574999995,
6.438291772297842,
7.765817302822656,
1.2318329574999998,
2.448494672297842,
4.941233137177344,
3.6954988724999995,
5.531099527702158,
3.5301338228226564,
3.6954988725,
1.541302427702158,
0.7055496571773442,
3.6954988725,
2.440879426369014,
3.4919585394677815,
1.2318329575,
1.5489176736309862,
7.7276420194677815,
1.2318329574999995,
5.5387147736309865,
4.979408420532218,
3.6954988724999995,
6.430676526369014,
0.7437249405322189
] |
[
4.92733183,
0,
3.017120576973185e-16,
-4.886092247762392e-16,
7.9795942,
4.886092247762392e-16,
0,
0,
8.47136696
] |
[
38,
38,
38,
38,
47,
47,
47,
47,
50,
50,
50,
50
] |
[
1,
1,
1
] |
alex<agm002243769>
|
SrAgSn
|
Pnma
|
Ag-Sn-Sr
| 12
|
# generated using pymatgen
data_SrAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92733183
_cell_length_b 7.97959420
_cell_length_c 8.47136696
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgSn
_chemical_formula_sum 'Sr4 Ag4 Sn4'
_cell_volume 333.07812480
_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 0.75000000 0.99600637 0.70479203 1
Sr Sr1 1 0.25000000 0.00399363 0.29520797 1
Sr Sr2 1 0.75000000 0.49600637 0.79520797 1
Sr Sr3 1 0.25000000 0.50399363 0.20479203 1
Ag Ag4 1 0.25000000 0.80684451 0.91671360 1
Ag Ag5 1 0.25000000 0.30684451 0.58328640 1
Ag Ag6 1 0.75000000 0.69315549 0.41671360 1
Ag Ag7 1 0.75000000 0.19315549 0.08328640 1
Sn Sn8 1 0.75000000 0.30589017 0.41220721 1
Sn Sn9 1 0.25000000 0.19410983 0.91220721 1
Sn Sn10 1 0.25000000 0.69410983 0.58779279 1
Sn Sn11 1 0.75000000 0.80589017 0.08779279 1
| 0.003786
| null | null | 0.000071
| 1,921.753466
| 41.362766
|
[
3.88477922,
2.888273801287474,
-9.067309305240319e-16,
1.9423896099999998,
4.332410701931211,
2.5013184849999983,
1.94238961,
1.4441369006437372,
2.501318485
] |
[
3.88477922,
0,
2.3787412185835755e-16,
-2.652836449355898e-16,
4.332410701931211,
-2.501318485000002,
0,
0,
5.00263697
] |
[
38,
47,
50
] |
[
1,
1,
1
] |
alex<agm001263684>
|
SrAgSn
|
P-6m2
|
Ag-Sn-Sr
| 3
|
# generated using pymatgen
data_SrAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88477922
_cell_length_b 5.00263697
_cell_length_c 5.00263697
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgSn
_chemical_formula_sum 'Sr1 Ag1 Sn1'
_cell_volume 84.19667677
_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 0.33333333 0.66666667 1
Ag Ag1 1 0.50000000 0.00000000 0.00000000 1
Sn Sn2 1 0.50000000 0.66666667 0.33333333 1
| 0
| null | null | 0
| 1,921.753466
| 46.744682
|
[
0,
0,
4.037398415,
0,
0,
0,
2.475545375,
1.4292567886473828,
2.018699207500002,
-1.1138430363229661e-15,
2.858513577294765,
6.056097622500001,
2.475545375,
1.4292567886473828,
6.056097622500001,
-1.1138430363229661e-15,
2.858513577294765,
2.018699207500002
] |
[
4.9510907500000005,
0,
1.4025298614955055e-15,
-2.475545375000002,
4.287770365942149,
3.0316687196377843e-16,
0,
0,
8.07479683
] |
[
38,
38,
47,
47,
50,
50
] |
[
1,
1,
1
] |
alex<agm002243767>
|
SrAgSn
|
P6_3/mmc
|
Ag-Sn-Sr
| 6
|
# generated using pymatgen
data_SrAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95109075
_cell_length_b 4.95109075
_cell_length_c 8.07479683
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgSn
_chemical_formula_sum 'Sr2 Ag2 Sn2'
_cell_volume 171.42099386
_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 0.50000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.33333333 0.66666667 0.75000000 1
Ag Ag3 1 0.66666667 0.33333333 0.25000000 1
Sn Sn4 1 0.33333333 0.66666667 0.25000000 1
Sn Sn5 1 0.66666667 0.33333333 0.75000000 1
| 0.038557
| null | null | 0.000141
| 1,921.753466
| 49.938026
|
[
2.3263700585177452e-8,
1.5796902408101665,
4.853050802372966,
2.3843055747788178,
3.757646206794487,
0.06560881229161074,
2.3843056,
0,
1.4599661106145546e-16,
-2.542595309797865e-8,
4.315981022949439,
2.262189397481079,
2.384305623468471,
1.0213554246552148,
2.6564702171834984,
-5.447516296967389e-10,
1.48533846166371,
0.990788235325878,
2.3843055985872703,
3.851997985940943,
3.9278713793386992
] |
[
4.7686112,
0,
2.9199322212291093e-16,
-2.3843056019574815,
5.337336447604653,
-2.4783107253354237,
0,
0,
7.39697034
] |
[
38,
38,
47,
47,
47,
50,
50
] |
[
1,
1,
1
] |
alex<agm003310189>
|
Sr2Ag3Sn2
|
C2/m
|
Ag-Sn-Sr
| 7
|
# generated using pymatgen
data_Sr2Ag3Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76861120
_cell_length_b 6.34933836
_cell_length_c 7.39697034
_cell_angle_alpha 112.97477462
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.05647572
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ag3Sn2
_chemical_formula_sum 'Sr2 Ag3 Sn2'
_cell_volume 188.26533952
_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 0.14798489 0.29596977 0.75524919 1
Sr Sr1 1 0.85201511 0.70403023 0.24475081 1
Ag Ag2 1 0.50000000 0.00000000 0.00000000 1
Ag Ag3 1 0.40431974 0.80863949 0.57675631 1
Ag Ag4 1 0.59568026 0.19136051 0.42324369 1
Sn Sn5 1 0.13914604 0.27829208 0.22718524 1
Sn Sn6 1 0.86085396 0.72170792 0.77281476 1
| 0.050796
| null | null | 0
| 1,845.312731
| 44.499218
|
[
-5.252508818276675e-10,
1.5830889171782205,
5.441385498474958,
2.374585288752387,
3.7602656771405654,
0.18348768041368982,
-5.158155409857863e-10,
1.5546511565588885,
1.3140081512234971,
2.3745852887429515,
3.788703437759897,
4.31086502766515,
2.37458529,
0,
1.4540141373504448e-16,
-1.3800983958226257e-9,
4.159571573695435,
2.640086523175028,
2.3745852896072344,
1.1837830206233506,
2.984786655713619
] |
[
4.74917058,
0,
2.9080282747008895e-16,
-2.3745852917728643,
5.343354594318786,
-2.129653911111353,
0,
0,
7.75452709
] |
[
38,
38,
47,
47,
50,
50,
50
] |
[
1,
1,
1
] |
alex<agm003310190>
|
Sr2Ag2Sn3
|
C2/m
|
Ag-Sn-Sr
| 7
|
# generated using pymatgen
data_Sr2Ag2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74917058
_cell_length_b 6.22298316
_cell_length_c 7.75452709
_cell_angle_alpha 110.01242750
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.43177890
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ag2Sn3
_chemical_formula_sum 'Sr2 Ag2 Sn3'
_cell_volume 196.78277567
_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 0.14813624 0.29627248 0.78307075 1
Sr Sr1 1 0.85186376 0.70372752 0.21692925 1
Ag Ag2 1 0.14547520 0.29095040 0.24935522 1
Ag Ag3 1 0.85452480 0.70904960 0.75064478 1
Sn Sn4 1 0.50000000 0.00000000 0.00000000 1
Sn Sn5 1 0.38922848 0.77845696 0.55424791 1
Sn Sn6 1 0.61077152 0.22154304 0.44575209 1
| 0.083902
| null | null | -0
| 1,870.629083
| 47.308796
|
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