ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1078420 | mp-1078420 | ZnCu2GeTe4 | # generated using pymatgen
data_ZnCu2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47136653
_cell_length_b 7.47136653
_cell_length_c 7.47136653
_cell_angle_alpha 131.61042915
_cell_angle_beta 131.61042915
_cell_angle_gamma 70.84501200
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_ZnCu2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12413000
_cell_length_b 6.12413000
_cell_length_c 12.17683599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.907696634029757,
1.3677887671883056,
1.2257697115452073
],
[
0,
0,
0
],
[
0.5507486660333125,
4.103366301564918,
1.2257697120834776
],
[
2.2292226500315353,
2.7355775343766116,
-2.5099135531856573
],
[
-0.028577897589231422,
3.4696916503468... | [
[
5.58617061802798,
0,
-2.509913553723928
],
[
-1.1277253179649096,
5.471155068753224,
-2.509913552647387
],
[
0,
0,
7.47136653
]
] | [
30,
29,
29,
32,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.399523 | 0 | 0.002728 | 82 | 82 | [
"Cu",
"Ge",
"Te",
"Zn"
] |
mp-1227510 | mp-1227510 | Bi4IBr3 | # generated using pymatgen
data_Bi4IBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52560485
_cell_length_b 7.52560485
_cell_length_c 20.63349800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.54897738
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Bi4IBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33154200
_cell_length_b 14.41446001
_cell_length_c 20.63349800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.165771001427339,
3.5311102680633013,
2.795756445008
],
[
-1.0861162963874352e-16,
3.676119735739819,
13.112505445007999
],
[
2.165771001427339,
6.395811221054949,
10.238300440604002
],
[
5.696085074987683e-16,
0.8114187827481715,
20.555049440604
],
... | [
[
4.331542002854681,
0,
1.2270259851984615e-15
],
[
-2.1657710014273417,
7.2072300038031205,
4.608103945600148e-16
],
[
0,
0,
20.633498
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
53,
53,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.67386 | 0.6887 | 0.039963 | 36 | 36 | [
"Bi",
"Br",
"I"
] |
mp-1025023 | mp-1025023 | TbCBr | # generated using pymatgen
data_TbCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01977265
_cell_length_b 4.01977265
_cell_length_c 10.56500706
_cell_angle_alpha 81.50709056
_cell_angle_beta 81.50709056
_cell_angle_gamma 56.63034514
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07762800
_cell_length_b 3.81332800
_cell_length_c 10.56500706
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.65755346
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1432508706094854e-16,
2.8376846517158683,
0.9950901748810883
],
[
1.906664001201826,
0.650977352699991,
8.976248658620142
],
[
-2.0761448909339748e-17,
0.6112903337377555,
0.2659733782646927
],
[
1.906664001201826,
2.8773716706781034,
9.70536545523653... | [
[
3.813328002403652,
0,
2.334989966121302e-16
],
[
-1.9066640012018263,
3.488662004415859,
-0.5936682264987688
],
[
0,
0,
10.56500706
]
] | [
65,
65,
6,
6,
35,
35
] | [
1,
1,
1
] | -1.266734 | 0 | 0 | 12 | 12 | [
"Br",
"C",
"Tb"
] |
mp-981103 | mp-981103 | Sr3CdO4 | # generated using pymatgen
data_Sr3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10973900
_cell_length_b 5.10973900
_cell_length_c 5.10973900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10973900
_cell_length_b 5.10973900
_cell_length_c 5.10973900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5548695,
0,
2.5548695
],
[
2.5548695,
2.5548695,
3.128812755414199e-16
],
[
-1.5644063777070994e-16,
2.5548695,
2.5548695
],
[
0,
0,
0
],
[
2.5548695,
2.5548695,
2.5548695000000006
],
[
2.5548695,
0,
1.5644063777070994e-... | [
[
5.109739,
0,
3.128812755414199e-16
],
[
-3.128812755414199e-16,
5.109739,
3.128812755414199e-16
],
[
0,
0,
5.109739
]
] | [
38,
38,
38,
48,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.63049 | 0.5407 | 0.018506 | 221 | 221 | [
"Sr",
"Cd",
"O"
] |
mp-20938 | mp-20938 | RbIn5S8 | # generated using pymatgen
data_RbIn5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85152872
_cell_length_b 9.85152872
_cell_length_c 9.39676487
_cell_angle_alpha 77.98746318
_cell_angle_beta 77.98746318
_cell_angle_gamma 22.99290251
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbIn5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.30775600
_cell_length_b 3.92696200
_cell_length_c 9.39676487
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.26226272
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7252041688389226,
4.591192000754353,
-1.3691901741581418
],
[
2.6038923676743617,
3.114416728943713,
2.951069951212617
],
[
2.1260561268170406,
8.437655929450344,
0.6016849696355959
],
[
1.3243522108608057,
0.7447280720583622,
6.5114634020481175
],
... | [
[
3.848175562914126,
0,
-0.7826719586449404
],
[
-0.3977672252362806,
9.182384001508707,
-1.9557083896713432
],
[
0,
0,
9.85152872
]
] | [
37,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.939375 | 1.5323 | 0.000229 | 12 | 12 | [
"In",
"Rb",
"S"
] |
mp-759286 | mp-759286 | NaNi2O3 | # generated using pymatgen
data_NaNi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00853001
_cell_length_b 3.00912296
_cell_length_c 7.71980015
_cell_angle_alpha 89.98019392
_cell_angle_beta 90.00045949
_cell_angle_gamma 120.00231911
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00882649
_cell_length_b 3.00882649
_cell_length_c 7.71980015
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00003760702706889783,
0.000002605915822729682,
3.8610348842923257
],
[
0.0002679635456937503,
1.7372772151531213,
6.470992878737629
],
[
1.5043989867244747,
0.8686386075765606,
1.247164929310903
],
[
0.00014508241142177826,
1.737064398694265,
2.2538050... | [
[
3.008530009903255,
0,
-0.000024127247522002645
],
[
-1.5038630596330869,
2.605915822729682,
-0.001016070292246155
],
[
0,
0,
7.71980015
]
] | [
11,
28,
28,
8,
8,
8
] | [
1,
1,
1
] | -1.274168 | 0 | 0.023815 | 164 | 164 | [
"Na",
"Ni",
"O"
] |
mp-867338 | mp-867338 | AcCdAg2 | # generated using pymatgen
data_AcCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27593583
_cell_length_b 5.27593583
_cell_length_c 5.27593583
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46130000
_cell_length_b 7.46130000
_cell_length_c 7.46130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0460629716776917,
2.1538917831945428,
5.27593583
],
[
0,
0,
0
],
[
1.5230314858388458,
1.0769458915972712,
2.637967915
],
[
4.569094457516537,
3.2308376747918137,
7.913903745000001
]
] | [
[
4.569094457516537,
0,
2.6379679150000004
],
[
1.5230314858388458,
4.307783566389085,
2.6379679150000004
],
[
0,
0,
5.27593583
]
] | [
89,
48,
47,
47
] | [
1,
1,
1
] | -0.234089 | 0 | 0 | 225 | 225 | [
"Ac",
"Cd",
"Ag"
] |
mp-976378 | mp-976378 | La3Sn4 | # generated using pymatgen
data_La3Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42683411
_cell_length_b 6.42683411
_cell_length_c 16.03025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.35861850
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56876600
_cell_length_b 12.01428999
_cell_length_c 16.03025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4466131839110738e-15,
3.9430899749652037,
14.466395022737002
],
[
-3.1745877363809807e-16,
0.5131903969550227,
12.02269425
],
[
1.4466131839110738e-15,
3.9430899749652037,
9.578993477263001
],
[
2.284382998094084,
2.064055020411401,
6.4512655227370015
... | [
[
4.5687659961881675,
0,
1.2942260732827741e-15
],
[
-2.2843829980940815,
6.0071449953766045,
3.9353009107312643e-16
],
[
0,
0,
16.030259
]
] | [
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.76293 | 0 | 0.006088 | 63 | 63 | [
"La",
"Sn"
] |
mp-1095340 | mp-1095340 | BaTbAgS3 | # generated using pymatgen
data_BaTbAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08461414
_cell_length_b 9.08461414
_cell_length_c 8.63372620
_cell_angle_alpha 77.28902516
_cell_angle_beta 77.28902516
_cell_angle_gamma 26.04622405
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaTbAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.70190200
_cell_length_b 4.09432800
_cell_length_c 8.63372620
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.05238896
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.260770920466046,
3.622835074987604,
5.013388578668367
],
[
0.2888591426470454,
4.787829927084639,
1.2488877868698076
],
[
2.931760767734253,
7.723572546057955,
3.5909071652793614
],
[
0.6178692953788381,
0.687092456014287,
2.6713692002588107
],
[
... | [
[
3.989018791612207,
0,
-0.9226325697651946
],
[
-0.43938872849911614,
8.410665002072243,
-1.899705204696633
],
[
0,
0,
9.08461414
]
] | [
56,
56,
65,
65,
47,
47,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.860552 | 0.0063 | 0 | 12 | 12 | [
"Ag",
"Ba",
"S",
"Tb"
] |
mp-763540 | mp-763540 | LiNi(CO3)2 | # generated using pymatgen
data_LiNi(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65314000
_cell_length_b 5.20611400
_cell_length_c 6.46711020
_cell_angle_alpha 66.35024110
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiNi(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20611400
_cell_length_b 7.65314000
_cell_length_c 6.46711020
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.64975890
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.8736661178621159,
2.5096357268477107,
7.20977829352
],
[
1.738200883136645,
3.414332271640893,
3.3832082935200005
],
[
-1.9322583774593376,
4.4939398955574505,
0.020724703120000635
],
[
4.544125378458098,
1.4300281029311537,
3.8472947031200007
],
[... | [
[
5.206114,
0,
3.187825423048112e-16
],
[
-2.5942469990012405,
5.923967998488605,
3.9599629030815994e-16
],
[
0,
0,
7.65314
]
] | [
3,
3,
28,
28,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.690261 | 1.0992 | 0.077323 | 4 | 4 | [
"C",
"Li",
"Ni",
"O"
] |
mp-1186887 | mp-1186887 | RbNa2Bi | # generated using pymatgen
data_RbNa2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75667086
_cell_length_b 5.75667086
_cell_length_c 5.75667086
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbNa2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14116200
_cell_length_b 8.14116200
_cell_length_c 8.14116200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.985423205985611,
3.525226556037205,
8.63500629
],
[
1.6618077353285376,
1.1750755186790702,
2.8783354300000017
],
[
3.3236154706570735,
2.3501510373581374,
5.75667086
]
] | [
[
4.985423205985612,
0,
2.8783354299999995
],
[
1.6618077353285363,
4.700302074716273,
2.8783354299999995
],
[
0,
0,
5.75667086
]
] | [
37,
11,
11,
83
] | [
1,
1,
1
] | -0.343879 | 0 | 0.008721 | 225 | 225 | [
"Bi",
"Na",
"Rb"
] |
mp-11193 | mp-11193 | VAuS2 | # generated using pymatgen
data_VAuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22547450
_cell_length_b 3.22547450
_cell_length_c 15.18863700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001025
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VAuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22547450
_cell_length_b 3.22547450
_cell_length_c 15.18863700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6127370001407149,
0.9311143335050734,
11.39147775
],
[
2.866321993527916e-17,
1.862228667010147,
3.7971592500000004
],
[
0,
0,
0
],
[
0,
0,
7.5943185
],
[
0,
0,
9.960768899148
],
[
0,
0,
2.366450399148001
],
[
0,... | [
[
3.2254740002814293,
0,
9.137024205973334e-16
],
[
-1.6127370001407146,
2.7933430005152204,
1.9750335110782044e-16
],
[
0,
0,
15.188637
]
] | [
23,
23,
79,
79,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.95619 | 0 | 0 | 194 | 194 | [
"V",
"Au",
"S"
] |
mp-974066 | mp-974066 | Nd3Sm | # generated using pymatgen
data_Nd3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19078000
_cell_length_b 5.19078000
_cell_length_c 5.19078000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Nd3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19078000
_cell_length_b 5.19078000
_cell_length_c 5.19078000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-1.5892180280195246e-16,
2.59539,
2.59539
],
[
2.59539,
0,
2.59539
],
[
2.59539,
2.59539,
3.178436056039049e-16
],
[
0,
0,
0
]
] | [
[
5.19078,
0,
3.178436056039049e-16
],
[
-3.178436056039049e-16,
5.19078,
3.178436056039049e-16
],
[
0,
0,
5.19078
]
] | [
60,
60,
60,
62
] | [
1,
1,
1
] | 0.010097 | 0 | 0.010097 | 221 | 221 | [
"Nd",
"Sm"
] |
mp-29819 | mp-29819 | Ba2Si3Ni | # generated using pymatgen
data_Ba2Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46052407
_cell_length_b 11.46052407
_cell_length_c 3.92343500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000038
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46052407
_cell_length_b 11.46052407
_cell_length_c 3.92343500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.9234350000000013,
3.789623421187405,
2.187940135861504
],
[
3.9234350000000022,
6.135481526111089,
7.918202186419824
],
[
3.923435,
1.928104164505962e-16,
7.08464384854446
],
[
3.923435,
3.1213819507669e-17,
3.28992680267862
],
[
3.923435000000... | [
[
3.923435,
0,
2.4024110572063477e-16
],
[
3.799894613479202e-15,
9.925104947298493,
-5.73026196917421
],
[
0,
0,
11.46052407
]
] | [
56,
56,
56,
56,
56,
56,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28
] | [
1,
1,
1
] | -0.471059 | 0 | 0 | 189 | 189 | [
"Ba",
"Ni",
"Si"
] |
mp-1184265 | mp-1184265 | GaRh3 | # generated using pymatgen
data_GaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67097299
_cell_length_b 4.67097299
_cell_length_c 4.67097299
_cell_angle_alpha 130.73543362
_cell_angle_beta 130.73543362
_cell_angle_gamma 72.23375795
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89365800
_cell_length_b 3.89365800
_cell_length_c 7.54657601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
2.468479249557015,
0.8650592460406307,
0.7126369651816729
],
[
0.32675650263660516,
2.595177738121892,
0.712636965121537
],
[
1.3976178760968099,
1.7301184920812611,
3.048123460151605
]
] | [
[
3.5393406230172197,
0,
-1.62284952978826
],
[
-0.7441048708235997,
3.4602369841625227,
-1.622849529908531
],
[
0,
0,
4.670972990000001
]
] | [
31,
45,
45,
45
] | [
1,
1,
1
] | -0.320216 | 0 | 0.019754 | 139 | 139 | [
"Ga",
"Rh"
] |
mp-1226070 | mp-1226070 | CoCuS4 | # generated using pymatgen
data_CoCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59321600
_cell_length_b 5.59250900
_cell_length_c 5.74248545
_cell_angle_alpha 89.00180810
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59250900
_cell_length_b 5.59321600
_cell_length_c 5.74248545
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.99819190
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.795830155542942,
5.593216,
2.8225295837855975
],
[
-1.7124285178349406e-16,
2.796608,
2.871242725
],
[
0,
0,
0
],
[
2.7958301555429426,
2.796608,
5.693772308785597
],
[
0.5592499060132546,
3.3396421550079998,
5.063081419611133
],
[
... | [
[
5.591660311085885,
0,
-0.09742628242880602
],
[
-3.424857035669881e-16,
5.593216,
3.424857035669881e-16
],
[
0,
0,
5.74248545
]
] | [
27,
27,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.563716 | 0 | 0 | 14 | 14 | [
"Co",
"Cu",
"S"
] |
mp-625733 | mp-625733 | La(HO)3 | # generated using pymatgen
data_La(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52603243
_cell_length_b 6.52603243
_cell_length_c 3.87328800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000441
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52603243
_cell_length_b 6.52603243
_cell_length_c 3.87328800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6761050319440014,
3.7678064127666113,
2.9000437320185135e-7
],
[
0.7394610319440007,
1.883903206383305,
3.263016360002188
],
[
2.4353491964400003,
0.7205308076358029,
5.145845149854068
],
[
2.4353491964400003,
0.8350174893909226,
1.3140950064401415
]... | [
[
3.873288,
0,
2.371704875687927e-16
],
[
2.163795854330172e-15,
5.6517096191499165,
-3.2630157799934407
],
[
0,
0,
6.526032430000001
]
] | [
57,
57,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.237293 | 4.0093 | 0.000174 | 173 | 173 | [
"H",
"La",
"O"
] |
mp-861868 | mp-861868 | KNaLaTaO5 | # generated using pymatgen
data_KNaLaTaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84913800
_cell_length_b 5.84913800
_cell_length_c 8.36025100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KNaLaTaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84913800
_cell_length_b 5.84913800
_cell_length_c 8.36025100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.924569,
2.924569,
3.5815640647355755e-16
],
[
0,
0,
0
],
[
2.924569,
0,
2.015380627817
],
[
-1.7907820323677878e-16,
2.924569,
6.344870372183
],
[
2.924569,
2.924569,
4.1801255
],
[
0,
0,
4.1801255
],
[
-1.790782... | [
[
5.849138,
0,
3.5815640647355755e-16
],
[
-3.5815640647355755e-16,
5.849138,
3.5815640647355755e-16
],
[
0,
0,
8.360251
]
] | [
19,
19,
11,
11,
57,
57,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.151727 | 3.7416 | 0 | 129 | 129 | [
"K",
"La",
"Na",
"O",
"Ta"
] |
mp-19912 | mp-19912 | UMnSe3 | # generated using pymatgen
data_UMnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81540086
_cell_length_b 5.81540086
_cell_length_c 9.16261600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.74442646
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UMnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90688400
_cell_length_b 10.95499001
_cell_length_c 9.16261600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.1712764440416933e-16,
2.4045983964693485,
6.871962
],
[
1.9534420010063704,
3.072896606832159,
2.290654000000002
],
[
0,
0,
4.581308
],
[
0,
0,
0
],
[
-2.4640188295851167e-16,
0.8497785748121967,
2.2906540000000013
],
[
1.95344... | [
[
3.9068840020127413,
0,
1.1067301641000897e-15
],
[
-1.9534420010063709,
5.477495003301507,
3.5609060244788827e-16
],
[
0,
0,
9.162616
]
] | [
92,
92,
25,
25,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.049024 | 0 | 0.059306 | 63 | 63 | [
"Mn",
"Se",
"U"
] |
mp-754560 | mp-754560 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86511000
_cell_length_b 5.87261262
_cell_length_c 8.13857405
_cell_angle_alpha 92.35547746
_cell_angle_beta 90.14100484
_cell_angle_gamma 90.50778045
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86511000
_cell_length_b 5.87261262
_cell_length_c 8.13857405
_cell_angle_alpha 92.35547746
_cell_angle_beta 90.14100484
_cell_angle_gamma 90.50778045
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.379026862955407,
3.0085930844517756,
-0.10167687468171205
],
[
2.4601879242644222,
0.9818942218993011,
5.426072876819434
],
[
2.2194273911140954,
4.848033411793484,
2.456952369734351
],
[
0.04284079341946473,
3.963714293781228,
5.123452641373508
],
... | [
[
4.865095267202329,
0,
-0.01197301739319748
],
[
-0.05263914547988638,
5.86741454522221,
-0.2413600204285575
],
[
0,
0,
8.13857405
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.724139 | 0 | 0.050436 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1212072 | mp-1212072 | HoPPd | # generated using pymatgen
data_HoPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00349100
_cell_length_b 6.89551900
_cell_length_c 7.74365100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00349100
_cell_length_b 6.89551900
_cell_length_c 7.74365100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.0008727499999999,
3.646895193201,
1.4467850345850002
],
[
3.0026182500000003,
3.2486238067990003,
6.296865965415001
],
[
3.00261825,
6.696383306799,
5.318610534585
],
[
1.00087275,
0.199135693201,
2.4250404654150004
],
[
1.0008727499999999,
... | [
[
4.003491,
0,
2.451431219282618e-16
],
[
-4.222287635904879e-16,
6.895519,
4.222287635904879e-16
],
[
0,
0,
7.743651
]
] | [
67,
67,
67,
67,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.271977 | 0.019 | 0 | 62 | 62 | [
"Ho",
"P",
"Pd"
] |
mp-1026933 | mp-1026933 | TeMo2SeS2 | # generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30794713
_cell_length_b 3.30794713
_cell_length_c 37.55735000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998264
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30794713
_cell_length_b 3.30794713
_cell_length_c 37.55735000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6539739989965372,
0.9549219994625876,
10.948080197049999
],
[
1.6539739989965372,
0.9549219994625876,
14.775437063500002
],
[
1.6539739989965372,
0.9549219994625876,
34.030451933550005
],
[
1.6539739989965372,
0.9549219994625876,
19.918878588650003
]... | [
[
3.3079479979930753,
0,
9.370654027013265e-16
],
[
-1.6539739989965379,
2.864765998387763,
2.0255334322515868e-16
],
[
0,
0,
37.55735
]
] | [
52,
52,
42,
42,
42,
42,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.934776 | 0 | 0.052111 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-1217189 | mp-1217189 | Ti5Mn7 | # generated using pymatgen
data_Ti5Mn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80413975
_cell_length_b 4.80413975
_cell_length_c 7.90915000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999662
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti5Mn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80413975
_cell_length_b 4.80413975
_cell_length_c 7.90915000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.252691041174991e-16,
2.7736713306526743,
7.3506532819000014
],
[
2.4020699977185824,
1.3868356653263372,
0.5584967181000007
],
[
2.4020699977185824,
1.3868356653263372,
3.4800576366000007
],
[
-7.252691041174991e-16,
2.7736713306526743,
4.429092363400... | [
[
4.804139995437166,
0,
1.3609021006947824e-15
],
[
-2.402069997718584,
4.160506995979012,
2.941687183747033e-16
],
[
0,
0,
7.90915
]
] | [
22,
22,
22,
22,
22,
25,
25,
25,
25,
25,
25,
25
] | [
1,
1,
1
] | -0.240954 | 0 | 0.019533 | 164 | 164 | [
"Mn",
"Ti"
] |
mp-7931 | mp-7931 | SrP | # generated using pymatgen
data_SrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10038595
_cell_length_b 8.10038595
_cell_length_c 6.05051700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999960
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_SrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10038595
_cell_length_b 8.10038595
_cell_length_c 6.05051700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
3.0252585000000027,
7.015140041434224,
1.1411337213453838
],
[
3.025258500000002,
4.495820858914116,
-2.595663404046901
],
[
3.025258500000001,
2.519319182520106,
1.4545295847516824
],
[
2.6857945581224173e-15,
7.015140041434224,
-1.573508120148367
],
... | [
[
6.050517,
0,
3.704873138618323e-16
],
[
2.6857945581224173e-15,
7.015140041434224,
-4.050193023974917
],
[
0,
0,
8.10038595
]
] | [
38,
38,
38,
38,
38,
38,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.047036 | 0.7473 | 0 | 189 | 189 | [
"Sr",
"P"
] |
mp-9518 | mp-9518 | NdZnPO | # generated using pymatgen
data_NdZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66105905
_cell_length_b 10.66105905
_cell_length_c 10.66105900
_cell_angle_alpha 21.63784320
_cell_angle_beta 21.63784320
_cell_angle_gamma 21.63784822
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00228354
_cell_length_b 4.00228354
_cell_length_c 31.22288905
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.603856126143372,
2.1313534050664606,
2.4638771445606977
],
[
2.2210755868062595,
1.3135643735909726,
9.699684443266419
],
[
1.1424030823388205,
0.6756276095036319,
4.683097692261418
],
[
4.68252863061081,
2.7692901691538,
7.4804638955657
],
[
0... | [
[
3.931143764348573,
0,
0.7512512939135582
],
[
1.893787948601058,
3.444917778657433,
0.7512512939135582
],
[
0,
0,
10.661059
]
] | [
60,
60,
30,
30,
15,
15,
8,
8
] | [
1,
1,
1
] | -1.993019 | 1.2438 | 0 | 166 | 166 | [
"Nd",
"O",
"P",
"Zn"
] |
mp-1189061 | mp-1189061 | Y3MnAu5 | # generated using pymatgen
data_Y3MnAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86042948
_cell_length_b 7.86042948
_cell_length_c 7.86042939
_cell_angle_alpha 66.13222266
_cell_angle_beta 66.13222266
_cell_angle_gamma 66.13221424
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y3MnAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57740045
_cell_length_b 8.57740045
_cell_length_c 18.31288499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.03639396362653,
0.7522093910486489,
5.8979621976676935
],
[
1.5704361302503886,
2.6093048402431185,
7.906648229297761
],
[
4.398514908229434,
5.563824622061142,
4.635380809261723
],
[
3.222517242925208,
6.131301238348655,
8.323556757086552
],
[
... | [
[
7.188218589980881,
0,
3.1805447823771225
],
[
2.0706926165708563,
6.883510629397304,
3.1805447823771225
],
[
0,
0,
7.86042939
]
] | [
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39,
39,
39,
39,
39,
25,
25,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.704604 | 0 | 0.064579 | 148 | 148 | [
"Au",
"Mn",
"Y"
] |
mp-19859 | mp-19859 | CuMoF6 | # generated using pymatgen
data_CuMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02470600
_cell_length_b 5.18833913
_cell_length_c 5.54909053
_cell_angle_alpha 62.15547231
_cell_angle_beta 65.50153575
_cell_angle_gamma 62.78085333
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02470600
_cell_length_b 5.18833913
_cell_length_c 5.54909053
_cell_angle_alpha 62.15547231
_cell_angle_beta 65.50153575
_cell_angle_gamma 62.78085333
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0379738862537824,
2.167110419828065,
5.028008840019014
],
[
2.480064442386004,
3.8550207151820683,
4.020481639354082
],
[
3.59588333012156,
0.47920012447406096,
6.0355360406839464
],
[
2.979546411558355,
3.151797718168701,
... | [
[
4.572343707483994,
0,
2.083589068666741
],
[
1.5036040650235702,
4.33422083965613,
2.423338081371287
],
[
0,
0,
5.54909053
]
] | [
29,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.388081 | 0 | 0 | 2 | 2 | [
"Cu",
"F",
"Mo"
] |
mp-1217893 | mp-1217893 | TaNbAl6 | # generated using pymatgen
data_TaNbAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85661300
_cell_length_b 3.85661300
_cell_length_c 8.59753400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaNbAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85661300
_cell_length_b 3.85661300
_cell_length_c 8.59753400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9283064999999997,
1.9283065,
4.298767
],
[
0,
0,
0
],
[
1.9283064999999997,
1.9283065,
2.3614943830000357e-16
],
[
0,
0,
4.298767
],
[
-1.1807471915000178e-16,
1.9283065,
2.153260987834
],
[
1.9283065,
0,
6.444273012166
... | [
[
3.856613,
0,
2.3614943830000357e-16
],
[
-2.3614943830000357e-16,
3.856613,
2.3614943830000357e-16
],
[
0,
0,
8.597534
]
] | [
73,
41,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.375482 | 0 | 0 | 123 | 123 | [
"Al",
"Nb",
"Ta"
] |
mp-1215582 | mp-1215582 | ZnNi4 | # generated using pymatgen
data_ZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25721822
_cell_length_b 10.25721822
_cell_length_c 10.25721808
_cell_angle_alpha 14.16264361
_cell_angle_beta 14.16264361
_cell_angle_gamma 14.16264271
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52897807
_cell_length_b 2.52897807
_cell_length_c 30.45829167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.242178919261208,
1.307840878711825,
2.4651788421031564
],
[
0.7468536690706508,
0.4356323888498389,
4.245140303301776
],
[
2.9983131116143964,
1.7488865053815692,
6.635612104261916
],
[
1.502987861423839,
0.8766780155195834,
... | [
[
2.5096875673668,
0,
0.3117671637818472
],
[
1.2354792133182468,
2.184518894231408,
0.3117671637818472
],
[
0,
0,
10.25721808
]
] | [
30,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.029161 | 0 | 0.072827 | 166 | 166 | [
"Ni",
"Zn"
] |
mp-1078114 | mp-1078114 | ReCl6 | # generated using pymatgen
data_ReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73624310
_cell_length_b 6.73624310
_cell_length_c 6.73624339
_cell_angle_alpha 55.26967821
_cell_angle_beta 55.26967821
_cell_angle_gamma 55.26967723
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_ReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24900812
_cell_length_b 6.24900812
_cell_length_c 17.06582675
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
5.041712771812551,
1.941441482668151,
8.499725093984743
],
[
2.01369061425834,
3.993298361445831,
7.648824655611658
],
[
2.249847399619353,
0.42704717511377105,
6.495937386476129
],
[
2.503711228792562,
3.217192235773693,
4.0... | [
[
5.536131911424249,
0,
2.89850778659951
],
[
2.009292089180864,
5.158633718441843,
2.89850778659951
],
[
0,
0,
6.73624339
]
] | [
75,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.061325 | 0 | 0 | 148 | 148 | [
"Cl",
"Re"
] |
mp-1184143 | mp-1184143 | DyTm3 | # generated using pymatgen
data_DyTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12529347
_cell_length_b 7.12529347
_cell_length_c 5.57408900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999507
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12529347
_cell_length_b 7.12529347
_cell_length_c 5.57408900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3935222500000015,
4.113790307324224,
-3.539699734642131e-7
],
[
4.1805667500000006,
2.0568951536621114,
3.5626465580150133
],
[
4.180566750000001,
5.145105195999485,
-1.7862901397577737
],
[
4.1805667500000006,
2.051160529973702,
-1.7649155229407584e-7... | [
[
5.574089,
0,
3.4131451260062354e-16
],
[
2.36248932068559e-15,
6.170685460986336,
-3.56264726595496
],
[
0,
0,
7.12529347
]
] | [
66,
66,
69,
69,
69,
69,
69,
69
] | [
1,
1,
1
] | 0.008268 | 0 | 0.008268 | 194 | 194 | [
"Dy",
"Tm"
] |
mp-1225357 | mp-1225357 | DyAl7Fe5 | # generated using pymatgen
data_DyAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60887301
_cell_length_b 6.60887301
_cell_length_c 6.60887301
_cell_angle_alpha 135.38647965
_cell_angle_beta 98.40597345
_cell_angle_gamma 98.16090259
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_DyAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01699800
_cell_length_b 8.63622599
_cell_length_c 8.65760599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3376766786568868,
6.084795865013264,
7.519816327876573
],
[
3.8540097640345805,
2.0799859737047415,
3.823856407833354
],
[
3.1120288031251087,
4.039642938304116,
5.632385100771221
],
[
5.4194954257351,
2.146435956985084,
6.6169633985871
],
[
6.... | [
[
4.641550654775719,
0,
1.9042784499011294
],
[
2.3265135698332946,
6.114278917955646,
0.9381526448990722
],
[
0,
0,
6.608873010000001
]
] | [
66,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.396587 | 0 | 0.012384 | 44 | 44 | [
"Al",
"Dy",
"Fe"
] |
mp-1018162 | mp-1018162 | CeBiPt | # generated using pymatgen
data_CeBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86087687
_cell_length_b 4.86087687
_cell_length_c 4.86087687
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87431799
_cell_length_b 6.87431799
_cell_length_c 6.87431799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.806428569392127,
1.9844446723328348,
4.86087687
],
[
0,
0,
0
],
[
4.20964285408819,
2.976667008499251,
7.291315305
]
] | [
[
4.209642854088189,
0,
2.4304384349999997
],
[
1.4032142846960642,
3.968889344665667,
2.4304384349999997
],
[
0,
0,
4.86087687
]
] | [
58,
83,
78
] | [
1,
1,
1
] | -0.9339 | 0 | 0 | 216 | 216 | [
"Bi",
"Ce",
"Pt"
] |
mp-11667 | mp-11667 | Nd2(Zn2Ge)3 | # generated using pymatgen
data_Nd2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68311991
_cell_length_b 7.68311991
_cell_length_c 4.11110700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999925
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68311991
_cell_length_b 7.68311991
_cell_length_c 4.11110700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.1111070000000005,
2.217925690889304,
3.841559925967421
],
[
4.111107000000001,
4.435851381778607,
-5.806515932391083e-8
],
[
2.0555535000000007,
1.912954254614951,
1.1044446204620324
],
[
2.0555535,
3.794280674878417e-16,
5.474230618994911
],
[
... | [
[
4.111107,
0,
2.5173270142511387e-16
],
[
2.5474442630054144e-15,
6.65377707266791,
-3.841560042097738
],
[
0,
0,
7.68311991
]
] | [
60,
60,
30,
30,
30,
30,
30,
30,
32,
32,
32
] | [
1,
1,
1
] | -0.420283 | 0 | 0 | 189 | 189 | [
"Nd",
"Zn",
"Ge"
] |
mp-35005 | mp-35005 | Na3(WO3)4 | # generated using pymatgen
data_Na3(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82475996
_cell_length_b 6.82475996
_cell_length_c 6.82475996
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Na3(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88055400
_cell_length_b 7.88055400
_cell_length_c 7.88055400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.608611349540839,
2.7861965864190155,
2.2749199869188232
],
[
-8.881784197001252e-16,
5.572393172838031,
-8.881784197001252e-16
],
[
1.6086113495408383,
2.7861965864190155,
4.549839973081175
],
[
-1.6086113495408392,
2.7861965864190155,
-1.137459993081... | [
[
6.434445398163355,
0,
-2.2749199876752955
],
[
-3.2172226990816783,
5.572393172838031,
-2.274919986162353
],
[
0,
0,
6.82475996
]
] | [
11,
11,
11,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.148544 | 0 | 0.037962 | 229 | 229 | [
"Na",
"O",
"W"
] |
mp-569859 | mp-569859 | MnTl2SnTe4 | # generated using pymatgen
data_MnTl2SnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09026278
_cell_length_b 7.09026278
_cell_length_c 7.09026278
_cell_angle_alpha 104.52193868
_cell_angle_beta 104.52193868
_cell_angle_gamma 119.90071889
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_MnTl2SnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67941600
_cell_length_b 8.67941600
_cell_length_c 7.10090000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3760438402643542,
2.7479650233220037,
5.312374483813855
],
[
3.4318704636108035,
6.2157197261447e-17,
2.6561872414981584
],
[
4.807914303875156,
2.7479650233220028,
0.8782989453120149
],
[
0,
0,
0
],
[
2.6303706310280446,
0.4267644640519542... | [
[
6.863740927221605,
0,
-1.777888297003682
],
[
-4.111653246692898,
5.495930046644006,
-1.7778882953686064
],
[
0,
0,
7.09026278
]
] | [
25,
81,
81,
50,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.442247 | 0.3397 | 0.000301 | 121 | 121 | [
"Mn",
"Sn",
"Te",
"Tl"
] |
mp-1029385 | mp-1029385 | Li2SnN2 | # generated using pymatgen
data_Li2SnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29623230
_cell_length_b 3.29623230
_cell_length_c 5.50581000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000611
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2SnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29623230
_cell_length_b 3.29623230
_cell_length_c 5.50581000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.961189896249453e-16,
1.9030806643013618,
3.42198754863
],
[
1.6481159977921571,
0.9515403321506808,
2.0838224513700006
],
[
0,
0,
0
],
[
3.961189896249453e-16,
1.9030806643013618,
1.2468237093600005
],
[
1.6481159977921571,
0.95154033215068... | [
[
3.296231995584314,
0,
9.337465293327377e-16
],
[
-1.648115997792157,
2.8546209964520424,
2.018360167720559e-16
],
[
0,
0,
5.50581
]
] | [
3,
3,
50,
7,
7
] | [
1,
1,
1
] | -0.394292 | 1.6913 | 0 | 164 | 164 | [
"Li",
"Sn",
"N"
] |
mp-1771 | mp-1771 | NO2 | # generated using pymatgen
data_NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95106800
_cell_length_b 6.19645800
_cell_length_c 6.84453695
_cell_angle_alpha 61.76903215
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NO2... | # generated using pymatgen
data_NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19645800
_cell_length_b 4.95106800
_cell_length_c 6.84453695
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.23096785
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NO... | [
[
0.017061380327999955,
0.7660149936205736,
6.197624814312553
],
[
2.492595380328,
2.015448309286376,
2.513341947768283
],
[
4.934006619672002,
4.796911612193326,
-2.209952104793484
],
[
2.458472619672,
3.5474782965275238,
1.4743307617507868
],
[
0... | [
[
4.951068,
0,
3.031654789280444e-16
],
[
-3.406310130850821e-16,
5.5629266058138995,
-2.7294576978022316
],
[
0,
0,
6.717130407321301
]
] | [
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.685308 | 2.7863 | 0.000972 | 14 | 14 | [
"N",
"O"
] |
mp-569707 | mp-569707 | BiSeBr | # generated using pymatgen
data_BiSeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16684500
_cell_length_b 8.56273700
_cell_length_c 11.01651400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiSeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16684500
_cell_length_b 8.56273700
_cell_length_c 11.01651400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0417112499999999,
3.2844261565640003,
6.970666183958
],
[
1.0417112499999996,
7.565794656564001,
9.554104816042003
],
[
3.1251337500000003,
0.9969423434360001,
1.4624091839580005
],
[
3.12513375,
5.2783108434359995,
4.045847816042
],
[
3.125133... | [
[
4.166845,
0,
2.551456695896577e-16
],
[
-5.243164229495305e-16,
8.562737,
5.243164229495305e-16
],
[
0,
0,
11.016514
]
] | [
83,
83,
83,
83,
34,
34,
34,
34,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.883546 | 1.7263 | 0.009326 | 62 | 62 | [
"Bi",
"Br",
"Se"
] |
mp-865527 | mp-865527 | YAl3 | # generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27407942
_cell_length_b 6.27407942
_cell_length_c 4.63185300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999392
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27407942
_cell_length_b 6.27407942
_cell_length_c 4.63185300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.1579632500000014,
3.6223416639808477,
-3.843884646340356e-7
],
[
3.4738897500000014,
1.8111708319904232,
3.137039517805768
],
[
3.4738897500000023,
4.638100601686036,
-1.7593527468154744
],
[
3.473889750000001,
1.5908183550579726,
-0.000003305851015287... | [
[
4.631853,
0,
2.8361919752855327e-16
],
[
2.080257586730405e-15,
5.433512495971271,
-3.1370402865826956
],
[
0,
0,
6.27407942
]
] | [
39,
39,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.43787 | 0 | 0 | 194 | 194 | [
"Y",
"Al"
] |
mp-1023948 | mp-1023948 | TeMoSe | # generated using pymatgen
data_TeMoSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43856643
_cell_length_b 3.43856643
_cell_length_c 24.36528500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000819
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TeMoSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43856643
_cell_length_b 3.43856643
_cell_length_c 24.36528500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7192830021668202,
0.9926286679532162,
11.509868250580002
],
[
1.7192830021668202,
0.9926286679532162,
15.223356972145002
],
[
1.7192830021668202,
0.9926286679532162,
20.70001517745
],
[
-8.674011880735889e-16,
1.9852573359064327,
13.36640550644
],
... | [
[
3.4385660043336412,
0,
9.740664724841119e-16
],
[
-1.7192830021668213,
2.977886003859649,
2.1055146860775208e-16
],
[
0,
0,
24.365285
]
] | [
52,
52,
42,
42,
34,
34
] | [
1,
1,
1
] | -0.743297 | 0.6358 | 0.02892 | 156 | 156 | [
"Mo",
"Se",
"Te"
] |
mp-761592 | mp-761592 | Li3Fe2CoO6 | # generated using pymatgen
data_Li3Fe2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61738919
_cell_length_b 6.61738919
_cell_length_c 5.91747906
_cell_angle_alpha 76.07019246
_cell_angle_beta 76.07019246
_cell_angle_gamma 25.61233074
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Fe2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.90557000
_cell_length_b 2.93353400
_cell_length_c 5.91747906
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.29260114
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.7813808997061007,
1.9100213771140335,
1.2194846613945935
],
[
0.7553758693057084,
3.8242976189231275,
3.323144083959269
],
[
0,
0,
0
],
[
1.6349643583196503,
4.758033984004847,
0.5753506837638582
],
[
0.901792410692159,
0.9762850120323142,
... | [
[
2.860563834305873,
0,
-0.650227868082338
],
[
-0.3238070652940636,
5.73431899603716,
-1.4245325765638002
],
[
0,
0,
6.61738919
]
] | [
3,
3,
3,
26,
26,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.86832 | 0.4245 | 0.012282 | 12 | 12 | [
"Co",
"Fe",
"Li",
"O"
] |
mp-10133 | mp-10133 | Sc3BPb | # generated using pymatgen
data_Sc3BPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68904100
_cell_length_b 4.68904100
_cell_length_c 4.68904100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc3BPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68904100
_cell_length_b 4.68904100
_cell_length_c 4.68904100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3445205,
0,
2.3445205
],
[
-1.435604762930176e-16,
2.3445205,
2.3445205
],
[
2.3445205,
2.3445205,
2.871209525860352e-16
],
[
2.3445205,
2.3445205,
2.3445205000000002
],
[
0,
0,
0
]
] | [
[
4.689041,
0,
2.871209525860352e-16
],
[
-2.871209525860352e-16,
4.689041,
2.871209525860352e-16
],
[
0,
0,
4.689041
]
] | [
21,
21,
21,
5,
82
] | [
1,
1,
1
] | -0.520363 | 0.0285 | 0 | 221 | 221 | [
"Sc",
"B",
"Pb"
] |
mp-317 | mp-317 | SnRh | # generated using pymatgen
data_SnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21301200
_cell_length_b 5.21301200
_cell_length_c 5.21301200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | # generated using pymatgen
data_SnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21301200
_cell_length_b 5.21301200
_cell_length_c 5.21301200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
4.377840560491999,
4.377840560491999,
4.377840560492
],
[
3.441677439508,
0.835171439508,
1.7713345604920003
],
[
1.7713345604919999,
3.441677439508,
0.8351714395080002
],
[
0.8351714395079999,
1.771334560492,
3.4416774395080005
],
[
0.7481871212... | [
[
5.213012,
0,
3.192049229858371e-16
],
[
-3.192049229858371e-16,
5.213012,
3.192049229858371e-16
],
[
0,
0,
5.213012
]
] | [
50,
50,
50,
50,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.4629 | 0 | 0 | 198 | 198 | [
"Sn",
"Rh"
] |
mp-867858 | mp-867858 | ScUTc2 | # generated using pymatgen
data_ScUTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66834160
_cell_length_b 4.66834160
_cell_length_c 4.66834160
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScUTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60203200
_cell_length_b 6.60203200
_cell_length_c 6.60203200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.695268279429128,
1.9058424775013343,
4.6683416
],
[
0,
0,
0
],
[
4.042902419143692,
2.8587637162520014,
7.0025124
],
[
1.3476341397145637,
0.9529212387506663,
2.3341708
]
] | [
[
4.042902419143692,
0,
2.3341708000000003
],
[
1.347634139714564,
3.8116849550026686,
2.3341708
],
[
0,
0,
4.668341599999999
]
] | [
21,
92,
43,
43
] | [
1,
1,
1
] | -0.164522 | 0 | 0.064255 | 225 | 225 | [
"Sc",
"Tc",
"U"
] |
mp-753640 | mp-753640 | BiRu2O7 | # generated using pymatgen
data_BiRu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22373116
_cell_length_b 7.22373116
_cell_length_c 7.22373116
_cell_angle_alpha 120.01742960
_cell_angle_beta 119.56923320
_cell_angle_gamma 90.35877032
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BiRu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22182800
_cell_length_b 7.27071400
_cell_length_c 10.18386399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0505573347213013,
1.3641864250439026,
7.282679349074022
],
[
5.260169996566206,
1.5945026146498207,
8.945245038078161
],
[
5.186928980526443,
1.4793445198468622,
5.386035681989533
],
[
6.307107851355462,
4.438033559540587,
10.817369436947505
],
[
... | [
[
6.254835661386216,
0,
3.609962667746189
],
[
2.111783339802582,
5.917378079387449,
3.5647299565706385
],
[
0,
0,
7.223731160747116
]
] | [
83,
83,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.349249 | 0 | 0.065563 | 24 | 24 | [
"Bi",
"O",
"Ru"
] |
mp-559032 | mp-559032 | GdMoClO4 | # generated using pymatgen
data_GdMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39144895
_cell_length_b 6.39144895
_cell_length_c 6.98552651
_cell_angle_alpha 76.12740122
_cell_angle_beta 76.12740122
_cell_angle_gamma 71.00706290
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40629801
_cell_length_b 7.42370800
_cell_length_c 6.98552651
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.12883165
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7636548838636001,
1.316563066871782,
6.866479213096378
],
[
6.205505496885575,
4.632391191280953,
3.1839231925897082
],
[
5.08184591403956,
3.793582691927159,
7.066264321372904
],
[
2.887314466709615,
2.1553715662255755,
2.984138084313181
],
[
... | [
[
6.205018421928069,
0,
1.5324379478430428
],
[
1.7641419588211054,
5.9489542581527335,
1.5324379478430428
],
[
0,
0,
6.98552651
]
] | [
64,
64,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.669959 | 2.5046 | 0 | 12 | 12 | [
"Cl",
"Gd",
"Mo",
"O"
] |
mp-1207777 | mp-1207777 | Y3Pd | # generated using pymatgen
data_Y3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52796900
_cell_length_b 7.08852100
_cell_length_c 9.73090500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3... | # generated using pymatgen
data_Y3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52796900
_cell_length_b 7.08852100
_cell_length_c 9.73090500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3... | [
[
4.1562011910439995,
0.181246393449,
2.4327262500000004
],
[
2.3717678089559993,
6.907274606551001,
7.298178750000001
],
[
0.8922166910439997,
3.363014106551,
7.29817875
],
[
5.6357523089559995,
3.725506893449,
2.4327262500000004
],
[
1.1265838340... | [
[
6.527969,
0,
3.9972281703915737e-16
],
[
-4.3404672766693975e-16,
7.088521,
4.3404672766693975e-16
],
[
0,
0,
9.730905
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.47302 | 0 | 0 | 62 | 62 | [
"Pd",
"Y"
] |
mp-21494 | mp-21494 | UCoSn | # generated using pymatgen
data_UCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04743771
_cell_length_b 7.04743771
_cell_length_c 4.04809400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999724
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04743771
_cell_length_b 7.04743771
_cell_length_c 4.04809400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0240469999999995,
2.4216455646302242e-17,
4.09869815544577
],
[
2.0240470000000013,
3.5495768237798266,
4.998088461290143
],
[
2.0240470000000004,
2.5536834344099653,
1.47436965426341
],
[
4.048094000000002,
4.068840172126528,
-1.9600045199903137e-7
... | [
[
4.048094,
0,
2.4787426798738025e-16
],
[
2.3366751185910246e-15,
6.103260258189791,
-3.523719149000678
],
[
0,
0,
7.0474377100000005
]
] | [
92,
92,
92,
27,
27,
27,
50,
50,
50
] | [
1,
1,
1
] | -0.160186 | 0 | 0.036679 | 189 | 189 | [
"Co",
"Sn",
"U"
] |
mp-7540 | mp-7540 | Cu3P | # generated using pymatgen
data_Cu3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05478627
_cell_length_b 4.05478627
_cell_length_c 7.15122400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000448
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Cu3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05478627
_cell_length_b 4.05478627
_cell_length_c 7.15122400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.0273929977147147,
1.1705159986660136,
2.9560800112080012
],
[
-1.5005722573511288e-16,
2.3410319973320277,
4.195143988792
],
[
2.0273929977147147,
1.1705159986660136,
0.4440695567280005
],
[
-1.5005722573511288e-16,
2.3410319973320277,
6.70715444327200... | [
[
4.054785995429429,
0,
1.1486273889371858e-15
],
[
-2.0273929977147143,
3.511547995998041,
2.482840513391068e-16
],
[
0,
0,
7.151224
]
] | [
29,
29,
29,
29,
29,
29,
15,
15
] | [
1,
1,
1
] | 0.017909 | 0 | 0.059976 | 164 | 164 | [
"Cu",
"P"
] |
mp-1222587 | mp-1222587 | Li5TlIn | # generated using pymatgen
data_Li5TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38136375
_cell_length_b 7.38136375
_cell_length_c 7.38136382
_cell_angle_alpha 37.12020441
_cell_angle_beta 37.12020441
_cell_angle_gamma 37.12021119
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69896560
_cell_length_b 4.69896560
_cell_length_c 20.59417275
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.183250083815125,
2.5969692992533884,
2.3037572477043513
],
[
2.2313783890272973,
1.3852437829957558,
8.117015161451446
],
[
3.2294328466466085,
2.0048378147865864,
5.1445103653630415
],
[
5.084624446615823,
3.1565441514440686,
7.000558520999922
],
... | [
[
4.4545733415221225,
0,
1.4956771859007556
],
[
1.9761899163342613,
3.9922295862811237,
1.4956771859007556
],
[
0,
0,
7.38136382
]
] | [
3,
3,
3,
3,
3,
81,
49
] | [
1,
1,
1
] | -0.24961 | 0 | 0.004299 | 160 | 160 | [
"In",
"Li",
"Tl"
] |
mp-1959 | mp-1959 | PuO2 | # generated using pymatgen
data_PuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80760455
_cell_length_b 3.80760455
_cell_length_c 3.80760455
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38476599
_cell_length_b 5.38476599
_cell_length_c 5.38476599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
0,
0,
0
],
[
1.0991607559550716,
0.7772240241499626,
1.9038022749999999
],
[
3.2974822678652154,
2.331672072449889,
5.711406825
]
] | [
[
3.2974822678652154,
0,
1.9038022750000003
],
[
1.0991607559550718,
3.1088960965998518,
1.903802275
],
[
0,
0,
3.8076045499999993
]
] | [
94,
8,
8
] | [
1,
1,
1
] | -3.649765 | 0 | 0 | 225 | 225 | [
"Pu",
"O"
] |
mp-569601 | mp-569601 | ErSi2Rh3 | # generated using pymatgen
data_ErSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50892612
_cell_length_b 5.50892612
_cell_length_c 3.68461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000142
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ErSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50892612
_cell_length_b 5.50892612
_cell_length_c 3.68461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
6.088534387609711e-16,
1.59028996640864,
2.754463099413231
],
[
1.2177068775219422e-15,
3.180579932817281,
7.882646052592427e-8
],
[
1.8423090000000009,
2.3854349496129603,
1.3772315891198457
],
[
1.842309,
6.468962684481137e-17,... | [
[
3.684618,
0,
2.256177819890361e-16
],
[
1.8265603162829132e-15,
4.7708698992259215,
-2.7544629417603095
],
[
0,
0,
5.50892612
]
] | [
68,
14,
14,
45,
45,
45
] | [
1,
1,
1
] | -1.011986 | 0 | 0.047372 | 191 | 191 | [
"Er",
"Si",
"Rh"
] |
mp-1025185 | mp-1025185 | Cs2CaCl4 | # generated using pymatgen
data_Cs2CaCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55990675
_cell_length_b 9.55990675
_cell_length_c 9.55990675
_cell_angle_alpha 146.96966030
_cell_angle_beta 146.96966030
_cell_angle_gamma 47.40870719
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2CaCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43517400
_cell_length_b 5.43517400
_cell_length_c 17.50671401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6908297706975242,
1.8466258062290626,
5.702600828765723
],
[
3.0620030192728036,
3.34414137492259,
0.7672008382374795
],
[
0,
0,
0
],
[
0.7436139598203876,
0.812131860861444,
2.50796008979907
],
[
4.009218830149941,
4.378635320290209,
3... | [
[
5.210943204349695,
0,
-1.5450525417776206
],
[
-0.458110414379367,
5.190767181151652,
-1.5450525412191773
],
[
0,
0,
9.55990675
]
] | [
55,
55,
20,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.538339 | 5.1131 | 0 | 139 | 139 | [
"Cs",
"Ca",
"Cl"
] |
mp-1079826 | mp-1079826 | ErSnPt | # generated using pymatgen
data_ErSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50701191
_cell_length_b 7.50701191
_cell_length_c 3.98754300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999925
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50701191
_cell_length_b 7.50701191
_cell_length_c 3.98754300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9937715000000011,
3.851257224810631,
5.283487480928532
],
[
1.9937715000000011,
2.6500058448949844,
1.5299815416528746
],
[
1.9937715,
2.7721567679413795e-16,
4.44704875731726
],
[
6.423350325445177e-16,
1.677741952820509,
6.53836712726729
],
[
... | [
[
3.987543,
0,
2.441665885706217e-16
],
[
2.4890532292164658e-15,
6.501263069705616,
-3.7535060401013345
],
[
0,
0,
7.50701191
]
] | [
68,
68,
68,
50,
50,
50,
78,
78,
78
] | [
1,
1,
1
] | -1.087106 | 0 | 0 | 189 | 189 | [
"Er",
"Pt",
"Sn"
] |
mp-676338 | mp-676338 | MgIn2O4 | # generated using pymatgen
data_MgIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36086867
_cell_length_b 6.36086867
_cell_length_c 6.36086867
_cell_angle_alpha 120.34036955
_cell_angle_beta 119.20077942
_cell_angle_gamma 90.40065174
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MgIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32811600
_cell_length_b 6.43755400
_cell_length_c 8.96412000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8678865835621827,
5.22888719198457,
6.2837210896549545
],
[
2.7448415887808784,
3.717161594345299e-16,
4.754317328909975
],
[
1.874113528067464,
3.238495595694067,
3.0924270043816717
],
[
5.483456233056477,
1.9903915962905026,
9.519494408064041
],
... | [
[
5.489683177561758,
0,
3.1477659877615665
],
[
1.8678865835621825,
5.22888719198457,
3.103286754625762
],
[
0,
0,
6.360868670058385
]
] | [
12,
12,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.27746 | 1.2957 | 0.021404 | 74 | 74 | [
"In",
"Mg",
"O"
] |
mp-2550 | mp-2550 | NdTe2 | # generated using pymatgen
data_NdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50833100
_cell_length_b 4.50833100
_cell_length_c 9.18937900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50833100
_cell_length_b 4.50833100
_cell_length_c 9.18937900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-1.3802782821616966e-16,
2.2541655,
6.684142928883001
],
[
2.2541655,
0,
2.5052360711170003
],
[
-1.3802782821616966e-16,
2.2541655,
3.3982599223370005
],
[
2.2541655,
0,
5.791119077663001
],
[
2.2541655,
2.2541655,
2.760556564323393e-16
... | [
[
4.508331,
0,
2.760556564323393e-16
],
[
-2.760556564323393e-16,
4.508331,
2.760556564323393e-16
],
[
0,
0,
9.189379
]
] | [
60,
60,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.537225 | 0 | 0.002409 | 129 | 129 | [
"Nd",
"Te"
] |
mp-19793 | mp-19793 | YbFeO3 | # generated using pymatgen
data_YbFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28953600
_cell_length_b 5.40804100
_cell_length_c 7.53636400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28953600
_cell_length_b 5.40804100
_cell_length_c 7.53636400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.06213617939199969,
5.125081478798,
5.652273
],
[
2.7069041793919997,
2.9869800212019997,
1.8840910000000004
],
[
2.582631820608,
2.421060978798,
5.652273
],
[
5.227399820608,
0.282959521202,
1.8840910000000004
],
[
-1.6557350250769128e-16,
... | [
[
5.289536,
0,
3.238906665687347e-16
],
[
-3.3114700501538255e-16,
5.408041,
3.3114700501538255e-16
],
[
0,
0,
7.536364
]
] | [
70,
70,
70,
70,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.419116 | 0.5177 | 0 | 62 | 62 | [
"Fe",
"O",
"Yb"
] |
mp-556741 | mp-556741 | KNaThF6 | # generated using pymatgen
data_KNaThF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38138343
_cell_length_b 6.38138343
_cell_length_c 7.97659100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999412
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KNaThF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38138343
_cell_length_b 6.38138343
_cell_length_c 7.97659100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.042465900060499e-15,
3.684293331964084,
4.855654052158001
],
[
3.190691998576452,
1.842146665982042,
3.120936947842002
],
[
0,
0,
6.1058490893610005
],
[
0,
0,
1.870741910639
],
[
3.190691998576452,
1.842146665982042,
7.009325645567001
... | [
[
6.381383997152902,
0,
1.8076989628349053e-15
],
[
-3.1906919985764497,
5.5264399979461265,
3.9074703958407287e-16
],
[
0,
0,
7.976591
]
] | [
19,
19,
11,
11,
90,
90,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.884851 | 6.5767 | 0 | 147 | 147 | [
"F",
"K",
"Na",
"Th"
] |
mp-780737 | mp-780737 | SrTaNO2 | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73112100
_cell_length_b 5.74288568
_cell_length_c 8.18980999
_cell_angle_alpha 90.05389724
_cell_angle_beta 90.01695827
_cell_angle_gamma 90.09372236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73112100
_cell_length_b 5.74288568
_cell_length_c 8.18980999
_cell_angle_alpha 90.05389724
_cell_angle_beta 90.01695827
_cell_angle_gamma 90.09372236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.708685620177257,
0.018865345864070484,
6.150701742230226
],
[
2.7911547867217843,
2.9189772496493207,
6.1561784209723465
],
[
2.933404942185157,
2.9037471439471854,
2.2542753798795268
],
[
0.12134995308733892,
0.017027625719016434,
2.24722302122303
]... | [
[
5.731120748968972,
0,
-0.001696283683154295
],
[
0.009395599465359561,
5.742875453293907,
0.005402241574663607
],
[
0,
0,
8.18980999
]
] | [
38,
38,
38,
38,
73,
73,
73,
73,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.739475 | 0.734 | 0.01071 | 1 | 1 | [
"N",
"O",
"Sr",
"Ta"
] |
mp-1205594 | mp-1205594 | Sr2TaAlO6 | # generated using pymatgen
data_Sr2TaAlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55997072
_cell_length_b 5.55997072
_cell_length_c 5.55997072
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2TaAlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86298600
_cell_length_b 7.86298600
_cell_length_c 7.86298600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.605025295939221,
1.1349242707345673,
2.779985360000002
],
[
4.815075887817657,
3.4047728122037,
8.33995608
],
[
0,
0,
0
],
[
3.2100505918784386,
2.2698485414691336,
5.559970720000001
],
[
4.787289689894357,
3.3851250032287443,
5.5599707... | [
[
4.815075887817656,
0,
2.7799853600000004
],
[
1.6050252959392188,
4.539697082938267,
2.7799853600000004
],
[
0,
0,
5.55997072
]
] | [
38,
38,
73,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.486863 | 3.577 | 0 | 225 | 225 | [
"Al",
"O",
"Sr",
"Ta"
] |
mp-1208265 | mp-1208265 | Ti2CrSe4 | # generated using pymatgen
data_Ti2CrSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99979427
_cell_length_b 6.99979427
_cell_length_c 6.31812086
_cell_angle_alpha 64.34352170
_cell_angle_beta 64.34352170
_cell_angle_gamma 29.53891613
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2CrSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.53703399
_cell_length_b 3.56892000
_cell_length_c 6.31812086
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.60063862
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.6682711566330309,
1.6089328873368334,
2.5347750496349533
],
[
2.0615166492470443,
4.040410115952609,
0.8196079517660096
],
[
0,
0,
0
],
[
0.06753784290824139,
2.5455431131951944,
0.2561733173888602
],
[
2.6622499629718335,
3.103799890094249... | [
[
3.4510008054880545,
0,
-0.9098260219016854
],
[
-0.7212129996079798,
5.649343003289443,
-2.7355852466973527
],
[
0,
0,
6.99979427
]
] | [
22,
22,
24,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.228798 | 0 | 0.017425 | 12 | 12 | [
"Cr",
"Se",
"Ti"
] |
mp-1183815 | mp-1183815 | DyAg3 | # generated using pymatgen
data_DyAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26548527
_cell_length_b 5.26548527
_cell_length_c 5.26548527
_cell_angle_alpha 130.34422523
_cell_angle_beta 130.34422523
_cell_angle_gamma 72.85706073
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42189000
_cell_length_b 4.42189000
_cell_length_c 8.47320000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
0
],
[
2.7951356630148023,
0.9800434577477058,
0.7760181206406171
],
[
0.3590291660838055,
2.940130373243118,
0.7760181206498473
],
[
1.5770824145493039,
1.9600869154954117,
-1.8567245143547677
]
] | [
[
4.0131889114803005,
0,
-1.856724514363998
],
[
-0.859024082381693,
3.9201738309908247,
-1.856724514345538
],
[
0,
0,
5.26548527
]
] | [
66,
47,
47,
47
] | [
1,
1,
1
] | -0.230673 | 0 | 0.0358 | 139 | 139 | [
"Ag",
"Dy"
] |
mp-1014251 | mp-1014251 | HfZnN2 | # generated using pymatgen
data_HfZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26518375
_cell_length_b 3.26518375
_cell_length_c 5.32148800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999488
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26518375
_cell_length_b 3.26518375
_cell_length_c 5.32148800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
1.1047675162400004
],
[
1.6325920013442803,
0.9425773341930765,
3.4946158481120007
],
[
1.6325920013442803,
0.9425773341930765,
0.12498046716800132
],
[
-1.2083608198075225e-16,
1.8851546683861538,
2.4452769508800003
]
] | [
[
3.2651840026885597,
0,
9.24951348760498e-16
],
[
-1.6325920013442796,
2.8277320025792303,
1.9993484140327259e-16
],
[
0,
0,
5.321488
]
] | [
72,
30,
7,
7
] | [
1,
1,
1
] | -1.171242 | 2.2797 | 0 | 156 | 156 | [
"Hf",
"Zn",
"N"
] |
mp-1186510 | mp-1186510 | PrSmIn2 | # generated using pymatgen
data_PrSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57176243
_cell_length_b 5.57176243
_cell_length_c 5.57176243
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87966199
_cell_length_b 7.87966199
_cell_length_c 7.87966199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2168585388211426,
2.2746624869182797,
5.571762429999999
],
[
0,
0,
0
],
[
4.825287808231714,
3.411993730377419,
8.357643645
],
[
1.6084292694105717,
1.13733124345914,
2.7858812150000003
]
] | [
[
4.825287808231715,
0,
2.7858812150000003
],
[
1.6084292694105717,
4.549324973836558,
2.7858812150000003
],
[
0,
0,
5.57176243
]
] | [
59,
62,
49,
49
] | [
1,
1,
1
] | -0.467443 | 0 | 0.0185 | 225 | 225 | [
"In",
"Pr",
"Sm"
] |
mp-557158 | mp-557158 | CrMoF6 | # generated using pymatgen
data_CrMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58217820
_cell_length_b 5.58217820
_cell_length_c 5.58217832
_cell_angle_alpha 56.05789464
_cell_angle_beta 56.05789464
_cell_angle_gamma 56.05790087
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24632776
_cell_length_b 5.24632776
_cell_length_c 14.06678935
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.145129257496598,
2.1617621099846196,
5.256430843413661
],
[
4.407409885738756,
3.838870125483347,
5.095278619726173
],
[
1.8828486292544406,
0.48465409448589175,
5.4175830671011465
],
[
1.7839955423114888,
3.2958571010763107,
... | [
[
4.630987242196678,
0,
2.465341683413661
],
[
1.6592712727965178,
4.323524219969239,
2.465341683413661
],
[
0,
0,
5.58217832
]
] | [
24,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.91022 | 0 | 0 | 148 | 148 | [
"Cr",
"F",
"Mo"
] |
mp-1521024 | mp-1521024 | BaCaEuWO6 | # generated using pymatgen
data_BaCaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96967480
_cell_length_b 5.96967480
_cell_length_c 5.96967480
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaCaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44239507
_cell_length_b 8.44239507
_cell_length_c 8.44239507
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7232966763772632,
1.218554765862604,
2.9848374
],
[
0,
0,
0
],
[
5.169890029131787,
3.655664297587806,
8.954512199999998
],
[
3.4465933527545256,
2.4371095317252056,
5.969674799999999
],
[
2.6491589433781986,
3.564852088568183,
4.588477... | [
[
5.169890029131788,
0,
2.9848373999999995
],
[
1.7232966763772615,
4.874219063450407,
2.984837399999999
],
[
0,
0,
5.969674799999999
]
] | [
56,
20,
63,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.966022 | 0.5858 | 0.039064 | 216 | 216 | [
"Ba",
"Ca",
"Eu",
"O",
"W"
] |
mp-632760 | mp-632760 | Na2H6PtO6 | # generated using pymatgen
data_Na2H6PtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91767039
_cell_length_b 5.91767039
_cell_length_c 4.61623300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000435
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na2H6PtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91767039
_cell_length_b 5.91767039
_cell_length_c 4.61623300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.21173737524400077,
1.7082842214409308,
2.958835324696055
],
[
4.404495624756001,
3.4165684428818617,
2.593921092795237e-7
],
[
1.8772788578770014,
4.176959915529649,
-1.5851542149061024
],
[
1.8772788578770017,
4.409156740044786,
1.451095961764684
],... | [
[
4.616233,
0,
2.826627483784192e-16
],
[
1.9620850497238624e-15,
5.124852664322792,
-2.9588348059118355
],
[
0,
0,
5.91767039
]
] | [
11,
11,
1,
1,
1,
1,
1,
1,
78,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.381884 | 2.6718 | 0 | 147 | 147 | [
"H",
"Na",
"O",
"Pt"
] |
mp-5046 | mp-5046 | BeSO4 | # generated using pymatgen
data_BeSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76455204
_cell_length_b 4.76455204
_cell_length_c 4.76455204
_cell_angle_alpha 122.31601156
_cell_angle_beta 122.31601156
_cell_angle_gamma 86.03327713
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BeSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59680000
_cell_length_b 4.59680000
_cell_length_c 6.96725800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
0.09075631946635385,
2.877701327351789,
0.16479890203902636
],
[
0,
0,
0
],
[
2.5933457825820136,
0.027234565362057858,
2.1741529337442813
],
[
2.9162338685387237,
3.3988875701511256,
-3.024348308285465
],
[
-0.46019229399357686,
2.8902749636... | [
[
4.026582357460723,
0,
-2.2174771182203368
],
[
-1.2211856931984353,
3.8369351031357177,
-2.2174771178745187
],
[
0,
0,
4.76455204
]
] | [
4,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.386496 | 7.0754 | 0 | 82 | 82 | [
"Be",
"S",
"O"
] |
mp-1080622 | mp-1080622 | KRhF6 | # generated using pymatgen
data_KRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98343889
_cell_length_b 4.98343889
_cell_length_c 4.98343832
_cell_angle_alpha 97.92275066
_cell_angle_beta 97.92275066
_cell_angle_gamma 97.92274346
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51768799
_cell_length_b 7.51768799
_cell_length_c 7.34609104
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0733755896380286,
2.4361913191482842,
1.8048127042872242
],
[
0,
0,
0
],
[
4.314183075631815,
1.5451494717871603,
0.24222581722207917
],
[
1.3918480350513625,
1.0708668733927345,
4.239614751687661
],
[
0.35508433751038904,
4.505721227616837... | [
[
4.935871016493902,
0,
-0.686906455712776
],
[
-0.7891198372178444,
4.8723826382965685,
-0.686906455712776
],
[
0,
0,
4.98343832
]
] | [
19,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.163919 | 0 | 0 | 148 | 148 | [
"F",
"K",
"Rh"
] |
mp-570262 | mp-570262 | Cs3ZnCl5 | # generated using pymatgen
data_Cs3ZnCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93930887
_cell_length_b 9.93930887
_cell_length_c 9.93930887
_cell_angle_alpha 123.47224328
_cell_angle_beta 123.47224328
_cell_angle_gamma 84.08425407
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs3ZnCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41318200
_cell_length_b 9.41318200
_cell_length_c 14.76290800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.5744381242090553,
2.6520234064880333,
7.7105825948249835
],
[
0.7712985661888979,
6.620526172575939,
4.731809693962473
],
[
1.4736095334590558,
1.9842513830439532,
2.7409281597386768
],
[
5.320000009627168,
5.28498212568778,
-6.686178825870276
],
[... | [
[
8.290905384280892,
0,
-4.457452551035572
],
[
-2.3964672504446685,
7.937005532175813,
-4.457452550009717
],
[
0,
0,
9.939308869999998
]
] | [
55,
55,
55,
55,
55,
55,
30,
30,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.092429 | 4.2844 | 0 | 140 | 140 | [
"Cl",
"Cs",
"Zn"
] |
mp-1210801 | mp-1210801 | MnAg2SnS4 | # generated using pymatgen
data_MnAg2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78674200
_cell_length_b 7.19842700
_cell_length_c 8.00196300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MnAg2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78674200
_cell_length_b 7.19842700
_cell_length_c 8.00196300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.428641698174,
2.489417612556,
3.623766196024843e-16
],
[
0.035270698173999714,
4.7090093874439996,
4.0009815
],
[
3.5111277604419997,
5.956907096883,
6.015699740214
],
[
0.11775676044199992,
1.2415199031170001,
5.987244759786001
],
[
0.11775676... | [
[
6.786742,
0,
4.1556809334694534e-16
],
[
-4.407765292222942e-16,
7.198427,
4.407765292222942e-16
],
[
0,
0,
8.001963
]
] | [
25,
25,
47,
47,
47,
47,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.5862 | 0.2201 | 0.013651 | 31 | 31 | [
"Ag",
"Mn",
"S",
"Sn"
] |
mp-1070601 | mp-1070601 | La2BiO2 | # generated using pymatgen
data_La2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71022027
_cell_length_b 7.71022027
_cell_length_c 7.71022027
_cell_angle_alpha 149.20578333
_cell_angle_beta 149.20578333
_cell_angle_gamma 44.10849133
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09424200
_cell_length_b 4.09424200
_cell_length_c 14.29210801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4289996190916003,
2.6207641433221234,
1.1099459123170987
],
[
1.2189302203357848,
1.3151622542709382,
4.426170767383961
],
[
0,
0,
0
],
[
2.885629842654381,
0.9839815993982652,
2.768058339874095
],
[
0.7622999967730042,
2.9519447981947966,
... | [
[
3.947294765595069,
0,
-1.0870517951023395
],
[
-0.2993649261676842,
3.9359263975930627,
-1.0870517951966014
],
[
0,
0,
7.71022027
]
] | [
57,
57,
83,
8,
8
] | [
1,
1,
1
] | -2.976758 | 0 | 0 | 139 | 139 | [
"Bi",
"La",
"O"
] |
mp-644389 | mp-644389 | Li2H2Pd | # generated using pymatgen
data_Li2H2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61508869
_cell_length_b 5.61508869
_cell_length_c 5.61508869
_cell_angle_alpha 147.72412827
_cell_angle_beta 147.72412827
_cell_angle_gamma 46.29277538
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2H2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12143600
_cell_length_b 3.12143600
_cell_length_c 10.32618800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7767939961159829,
1.9323405444821782,
0.525496077866683
],
[
0.9705989963938866,
1.0555685111867021,
3.3543817831394453
],
[
2.297139239325382,
2.4982385679896413,
2.32380476276104
],
[
0.45025375318448757,
0.4896704876792389,
1.5560730982450885
],
... | [
[
2.9984368498387086,
0,
-0.8676054147216835
],
[
-0.25104385732883894,
2.9879090556688808,
-0.8676054142721888
],
[
0,
0,
5.615088690000001
]
] | [
3,
3,
1,
1,
46
] | [
1,
1,
1
] | -0.436298 | 0 | 0.003856 | 139 | 139 | [
"Li",
"H",
"Pd"
] |
mp-560882 | mp-560882 | SeO2 | # generated using pymatgen
data_SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66273300
_cell_length_b 5.21633500
_cell_length_c 7.93591800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se... | # generated using pymatgen
data_SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66273300
_cell_length_b 5.21633500
_cell_length_c 7.93591800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se... | [
[
3.484451045434,
2.6081675,
7.901515795470001
],
[
4.124732878261,
0,
2.9505584405640004
],
[
1.1782819545659997,
2.6081675,
3.9335567954700004
],
[
0.538000121739,
0,
6.918517440564
],
[
1.123606747408,
0,
5.3760209948219995
],
[
... | [
[
4.662733,
0,
2.855100521864368e-16
],
[
-3.1940839805151543e-16,
5.216335,
3.1940839805151543e-16
],
[
0,
0,
7.935918
]
] | [
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.143956 | 3.4647 | 0.010188 | 26 | 26 | [
"O",
"Se"
] |
mvc-11744 | mvc-11744 | Ca(TiS2)4 | # generated using pymatgen
data_Ca(TiS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87076199
_cell_length_b 7.87076199
_cell_length_c 7.87076186
_cell_angle_alpha 51.73470843
_cell_angle_beta 51.73470843
_cell_angle_gamma 51.73470487
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(TiS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86785619
_cell_length_b 6.86785619
_cell_length_c 20.39700208
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.271594070327841,
2.8549664056983297,
6.9317521914731
],
[
3.089870976117826,
9.245023364013085e-17,
1.4981856307365498
],
[
1.1817230942100145,
2.8549664056983293,
1.4981856307365498
],
[
4.271594070327841,
2.8549664056983297,
2.9963712614731
],
[
... | [
[
6.179741952235652,
0,
2.9963712614730995
],
[
2.363446188420029,
5.7099328113966585,
2.9963712614730995
],
[
0,
0,
7.87076186
]
] | [
20,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.79113 | 0 | 0 | 166 | 166 | [
"Ca",
"S",
"Ti"
] |
mp-754459 | mp-754459 | BCl(OF2)2 | # generated using pymatgen
data_BCl(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17852097
_cell_length_b 5.17852097
_cell_length_c 9.96566960
_cell_angle_alpha 85.29371256
_cell_angle_beta 85.29371256
_cell_angle_gamma 118.84641460
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BCl(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26855200
_cell_length_b 8.91687600
_cell_length_c 9.96566960
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.28187444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7499029949025016,
2.484280731752035,
4.770513426444592
],
[
1.7927500021806884,
1.8761803446362264,
-0.21232137355540834
],
[
3.5847133622791167,
1.4643449717025916,
7.000911669690552
],
[
-0.49108119231820274,
3.8410044712814972,
2.0180768696905518
... | [
[
5.1610610126124925,
0,
-0.4248866446724938
],
[
-2.5418781103068344,
4.491704180848473,
-0.4248866446724938
],
[
0,
0,
9.9656696
]
] | [
5,
5,
17,
17,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.939969 | 1.7876 | 0.009036 | 9 | 9 | [
"B",
"Cl",
"F",
"O"
] |
mp-1087478 | mp-1087478 | DyNiGe3 | # generated using pymatgen
data_DyNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98558035
_cell_length_b 10.98558035
_cell_length_c 4.09779600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.40598376
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_DyNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11585800
_cell_length_b 21.58220599
_cell_length_c 4.09779600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0488980000000003,
3.3603192084934146,
6.6348286625409845
],
[
2.048898,
0.68267589524698,
3.5797279219338054
],
[
3.9667887184064306e-16,
2.4667202586842976,
1.9490895967356288
],
[
2.5348432804502424e-16,
1.5762748450560977,
8.265466987739162
],
[... | [
[
4.097796,
0,
2.5091763774794137e-16
],
[
6.501631998856671e-16,
4.042995103740395,
-0.7710237655252085
],
[
0,
0,
10.98558035
]
] | [
66,
66,
28,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.574665 | 0 | 0 | 65 | 65 | [
"Dy",
"Ge",
"Ni"
] |
mp-3555 | mp-3555 | LaSiIr | # generated using pymatgen
data_LaSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43190600
_cell_length_b 6.43190600
_cell_length_c 6.43190600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43190600
_cell_length_b 6.43190600
_cell_length_c 6.43190600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8667572206539995,
5.565148779346,
2.349195779346
],
[
5.565148779346,
2.3491957793459997,
0.8667572206540004
],
[
4.082710220654,
4.082710220654,
4.0827102206540005
],
[
2.3491957793459997,
0.8667572206539998,
5.565148779346
],
[
4.242607403814... | [
[
6.431906,
0,
3.938406547658328e-16
],
[
-3.938406547658328e-16,
6.431906,
3.938406547658328e-16
],
[
0,
0,
6.431906
]
] | [
57,
57,
57,
57,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.996884 | 0 | 0 | 198 | 198 | [
"Ir",
"La",
"Si"
] |
mp-27176 | mp-27176 | NaMnCl3 | # generated using pymatgen
data_NaMnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36386410
_cell_length_b 7.36386410
_cell_length_c 7.36386393
_cell_angle_alpha 53.63794560
_cell_angle_beta 53.63794560
_cell_angle_gamma 53.63794069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaMnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64475425
_cell_length_b 6.64475425
_cell_length_c 18.85683331
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1817856963042013,
0.7993487626397776,
5.026249843887325
],
[
6.955440922513974,
4.7045950144876985,
8.333482577441071
],
[
2.7696922359269984,
1.8733938552522105,
9.249178233661251
],
[
5.367534382891176,
3.6305499218752653,
4.110554187667148
],
[
... | [
[
5.93002128787952,
0,
2.9979342456641977
],
[
2.2072053309386543,
5.503943777127476,
2.9979342456641977
],
[
0,
0,
7.36386393
]
] | [
11,
11,
25,
25,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.738989 | 0.3063 | 0.006839 | 148 | 148 | [
"Na",
"Mn",
"Cl"
] |
mvc-15644 | mvc-15644 | MgMoO3 | # generated using pymatgen
data_MgMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27952800
_cell_length_b 5.40317300
_cell_length_c 7.85049300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27952800
_cell_length_b 5.40317300
_cell_length_c 7.85049300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6915508901519996,
0.19689162412,
5.88786975
],
[
0.051786890151999845,
2.50469487588,
1.9626232500000003
],
[
5.227741109848,
2.89847812412,
5.887869750000001
],
[
2.5879771098479996,
5.20628137588,
1.9626232500000005
],
[
0,
0,
3.92524... | [
[
5.279528,
0,
3.2327785331044137e-16
],
[
-3.308489259844701e-16,
5.403173,
3.308489259844701e-16
],
[
0,
0,
7.850493
]
] | [
12,
12,
12,
12,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.374358 | 0.0679 | 0.059889 | 62 | 62 | [
"Mg",
"Mo",
"O"
] |
mp-984724 | mp-984724 | Ba2TlZn | # generated using pymatgen
data_Ba2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97306675
_cell_length_b 5.97306675
_cell_length_c 5.97306675
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44719201
_cell_length_b 8.44719201
_cell_length_c 8.44719201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.172827544000154,
3.6577414342710637,
8.959600125
],
[
1.7242758480000513,
1.2192471447570212,
2.9865333749999996
],
[
3.4485516960001026,
2.4384942895140425,
5.973066749999998
],
[
0,
0,
0
]
] | [
[
5.172827544000155,
0,
2.9865333749999996
],
[
1.7242758480000504,
4.876988579028085,
2.986533375
],
[
0,
0,
5.973066749999999
]
] | [
56,
56,
81,
30
] | [
1,
1,
1
] | -0.294201 | 0 | 0 | 225 | 225 | [
"Ba",
"Tl",
"Zn"
] |
mp-9179 | mp-9179 | Ba3Zr2S7 | # generated using pymatgen
data_Ba3Zr2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.40700331
_cell_length_b 13.40700331
_cell_length_c 13.40700331
_cell_angle_alpha 158.32843571
_cell_angle_beta 158.32843571
_cell_angle_gamma 30.83667950
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba3Zr2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04089200
_cell_length_b 5.04089200
_cell_length_c 25.84897999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.9066889976322603,
4.052538421422706,
7.00331789897509
],
[
0.862934612397395,
0.8951507719287198,
4.508363125922716
],
[
0,
0,
0
],
[
2.8633242936910523,
2.9702215149986944,
1.5523058633475244
],
[
1.9062993163386024,
1.9774676783527307,
... | [
[
4.951013077175903,
0,
-0.9476611431924874
],
[
-0.18138946714624785,
4.947689193351425,
-0.9476611419097083
],
[
0,
0,
13.40700331
]
] | [
56,
56,
56,
40,
40,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.13834 | 0.5178 | 0.011617 | 139 | 139 | [
"Ba",
"Zr",
"S"
] |
mp-1183367 | mp-1183367 | BaEu3 | # generated using pymatgen
data_BaEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49920510
_cell_length_b 6.49920510
_cell_length_c 6.49920510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19126400
_cell_length_b 9.19126400
_cell_length_c 9.19126400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
0,
0,
0
],
[
5.6284767210053825,
3.979934057173529,
9.74880765
],
[
1.8761589070017946,
1.3266446857245109,
3.249602550000002
],
[
3.7523178140035895,
2.65328937144902,
6.499205100000001
]
] | [
[
5.628476721005383,
0,
3.249602549999999
],
[
1.8761589070017928,
5.306578742898039,
3.2496025500000005
],
[
0,
0,
6.499205099999999
]
] | [
56,
63,
63,
63
] | [
1,
1,
1
] | 0.073966 | 0 | 0.073966 | 225 | 225 | [
"Ba",
"Eu"
] |
mp-3650 | mp-3650 | HfCu2Te3 | # generated using pymatgen
data_HfCu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41967830
_cell_length_b 10.41967830
_cell_length_c 7.32530261
_cell_angle_alpha 81.69673876
_cell_angle_beta 81.69673876
_cell_angle_gamma 22.58143061
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_HfCu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.43604000
_cell_length_b 4.08008000
_cell_length_c 7.32530261
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.46832253
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5730119757624803,
0.39508648890629944,
2.4678571573095867
],
[
1.2168996710060935,
6.85035151484032,
6.095128124474419
],
[
2.764515794843467,
3.085295883383408,
3.4270490623084147
],
[
1.0253958519251059,
4.1601421203632105,
5.135936219475589
],
[... | [
[
4.001115755687277,
0,
-0.7988275795552672
],
[
-0.2112041089187041,
7.24543800374662,
-1.0578654386607282
],
[
0,
0,
10.4196783
]
] | [
72,
72,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.661126 | 0.0487 | 0 | 12 | 12 | [
"Hf",
"Cu",
"Te"
] |
mp-645435 | mp-645435 | Cu3Sn4PbO12 | # generated using pymatgen
data_Cu3Sn4PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76407410
_cell_length_b 6.76407410
_cell_length_c 6.76407410
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Cu3Sn4PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81048001
_cell_length_b 7.81048001
_cell_length_c 7.81048001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.188615110324036,
4.288150796107572e-16,
2.254691366166837
],
[
-1.594307555162019,
2.761421687819373,
2.254691366916582
],
[
1.5943075551620178,
2.7614216878193725,
-2.254691366916581
],
[
3.188615110324036,
4.653196240802404e-16,
-1.1273456838331628
... | [
[
6.377230220648073,
0,
-2.254691367666327
],
[
-3.1886151103240374,
5.522843375638745,
-2.2546913661668366
],
[
0,
0,
6.7640741
]
] | [
29,
29,
29,
50,
50,
50,
50,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.632578 | 0.5543 | 0.068064 | 204 | 204 | [
"Cu",
"O",
"Pb",
"Sn"
] |
mp-1185219 | mp-1185219 | LaCeZn2 | # generated using pymatgen
data_LaCeZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24281777
_cell_length_b 5.24281777
_cell_length_c 5.24281777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCeZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41446400
_cell_length_b 7.41446400
_cell_length_c 7.41446400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0269422508216524,
2.1403713918160636,
5.2428177699999985
],
[
4.540413376232479,
3.2105570877240948,
7.864226654999999
],
[
1.5134711254108264,
1.0701856959080314,
2.6214088849999992
]
] | [
[
4.54041337623248,
0,
2.6214088849999992
],
[
1.5134711254108257,
4.2807427836321255,
2.6214088849999992
],
[
0,
0,
5.242817769999999
]
] | [
57,
58,
30,
30
] | [
1,
1,
1
] | -0.241583 | 0 | 0.037775 | 225 | 225 | [
"Ce",
"La",
"Zn"
] |
mp-753049 | mp-753049 | NaNi5O6 | # generated using pymatgen
data_NaNi5O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21111723
_cell_length_b 5.21101758
_cell_length_c 5.21124982
_cell_angle_alpha 119.82876955
_cell_angle_beta 80.25912774
_cell_angle_gamma 80.26101164
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNi5O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22461506
_cell_length_b 9.01815143
_cell_length_c 5.21111723
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.72338651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.007390426761336128,
2.4526930732019623,
3.469785620223716
],
[
3.0104549797787605,
2.4526293030545188,
-1.7393784250419857
],
[
1.4929265583956102,
4.905351808632225,
-0.8740125637540775
],
[
0.010612453305293309,
0.0001667834625434638,
5.193307020940... | [
[
4.520640093818217,
0,
-2.592010293427145
],
[
-1.5216669418893578,
4.905395957195839,
-0.8816819187726815
],
[
0,
0,
5.21124982
]
] | [
11,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.225495 | 0 | 0.032538 | 12 | 12 | [
"Na",
"Ni",
"O"
] |
mp-849339 | mp-849339 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45439395
_cell_length_b 5.45439395
_cell_length_c 7.24299702
_cell_angle_alpha 71.21801804
_cell_angle_beta 71.21801804
_cell_angle_gamma 70.82506131
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89067399
_cell_length_b 6.32120000
_cell_length_c 7.24299702
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.26923047
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.354131914756981,
3.3698630410486947,
8.484076509339733
],
[
2.1170876316841265,
1.6385115344103764,
5.996288690897197
],
[
4.238347780964479,
3.280252372183839,
4.625813903808979
],
[
2.1374464172310392,
1.6542681353398658,
2.3421131868206633
],
[
... | [
[
5.163950513133713,
0,
1.756140216412878
],
[
1.2950550537803596,
4.9989216146857,
1.756140216412878
],
[
0,
0,
7.24299702
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.942889 | 0 | 0.05669 | 8 | 8 | [
"F",
"Mn",
"O"
] |
mp-13383 | mp-13383 | ScAg(PSe3)2 | # generated using pymatgen
data_ScAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53503224
_cell_length_b 6.53503224
_cell_length_c 15.16892300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000240
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_ScAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53503224
_cell_length_b 6.53503224
_cell_length_c 15.16892300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
11.37669225
],
[
0,
0,
3.79223075
],
[
3.2675160014676257,
1.8865013342750057,
3.792230750000001
],
[
-1.359374982894859e-15,
3.773002668550012,
11.37669225
],
[
-1.359374982894859e-15,
3.773002668550012,
4.918523282750002
],
[
... | [
[
6.535032002935252,
0,
1.8512239005002027e-15
],
[
-3.267516001467631,
5.6595040028250185,
4.001553157520379e-16
],
[
0,
0,
15.168923
]
] | [
21,
21,
47,
47,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.806994 | 1.6484 | 0 | 163 | 163 | [
"Ag",
"P",
"Sc",
"Se"
] |
mp-21161 | mp-21161 | SmSnPt | # generated using pymatgen
data_SmSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61687600
_cell_length_b 7.38493700
_cell_length_c 8.10256400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61687600
_cell_length_b 7.38493700
_cell_length_c 8.10256400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.462657,
3.6096464315450003,
6.510337250924
],
[
1.154219,
0.082822068455,
2.459055250924
],
[
3.4626569999999997,
7.302114931545,
5.643508749076
],
[
1.1542189999999999,
3.7752905684549996,
1.592226749076
],
[
1.1542189999999999,
5.01067236... | [
[
4.616876,
0,
2.827021207730118e-16
],
[
-4.521969729477428e-16,
7.384937,
4.521969729477428e-16
],
[
0,
0,
8.102564
]
] | [
62,
62,
62,
62,
50,
50,
50,
50,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.050899 | 0 | 0.016102 | 62 | 62 | [
"Pt",
"Sm",
"Sn"
] |
mp-7526 | mp-7526 | SnP | # generated using pymatgen
data_SnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09545915
_cell_length_b 4.09545915
_cell_length_c 4.09545915
_cell_angle_alpha 123.69802847
_cell_angle_beta 123.69802847
_cell_angle_gamma 83.70592066
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86444800
_cell_length_b 3.86444800
_cell_length_c 6.10108400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP... | [
[
2.4269464604781694,
3.2582603658094453,
0.4400891581733845
],
[
1.0455356775931384,
1.4036681545378027,
1.953927559122241
]
] | [
[
3.407312310157177,
0,
-1.8232337065420494
],
[
-0.9756021294349722,
3.2646558265737036,
-1.823233705996029
],
[
0,
0,
4.095459150000001
]
] | [
50,
15
] | [
1,
1,
1
] | 0.003406 | 0 | 0.040619 | 107 | 107 | [
"P",
"Sn"
] |
mp-22854 | mp-22854 | Pr2I5 | # generated using pymatgen
data_Pr2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36479300
_cell_length_b 9.41697300
_cell_length_c 15.00303294
_cell_angle_alpha 85.32661595
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41697300
_cell_length_b 4.36479300
_cell_length_c 15.00303294
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.67338405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0911982499999995,
8.424901215258366,
12.045081209895647
],
[
3.27359475,
0.9607635763978933,
2.1906989025480823
],
[
1.0911982499999997,
3.8856652237456917,
4.8206110537158455
],
[
3.2735947499999996,
5.499999567910567,
9.415169058727887
],
[
1... | [
[
4.364793,
0,
2.672664888195386e-16
],
[
-5.747062172485924e-16,
9.385664791656259,
-0.7672528275562674
],
[
0,
0,
15.00303294
]
] | [
59,
59,
59,
59,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.682897 | 0.1336 | 0 | 11 | 11 | [
"I",
"Pr"
] |
mp-756103 | mp-756103 | Y2HgO4 | # generated using pymatgen
data_Y2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10213475
_cell_length_b 7.10213475
_cell_length_c 10.16072215
_cell_angle_alpha 58.80340173
_cell_angle_beta 58.80340173
_cell_angle_gamma 29.78023639
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.72729599
_cell_length_b 3.65001600
_cell_length_c 10.16072215
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.40999054
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5595449458035686,
1.5115761460034454,
5.573995427508749
],
[
1.3173727250790335,
3.2560676234636756,
2.607868719708775
],
[
3.8109574756997646,
3.515711165801689,
8.496100960163757
],
[
2.5687852549752286,
5.260202643261918,
5.529974252363781
],
[
... | [
[
3.572168434999036,
0,
0.7498196184888986
],
[
1.5561617657797617,
6.7717787892653645,
1.4702688853194448
],
[
0,
0,
8.883881176064188
]
] | [
39,
39,
39,
39,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.018166 | 2.1903 | 0.000506 | 12 | 12 | [
"Hg",
"O",
"Y"
] |
mp-1221084 | mp-1221084 | NaCu2H3(SO5)2 | # generated using pymatgen
data_NaCu2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47611615
_cell_length_b 5.47611615
_cell_length_c 7.68369541
_cell_angle_alpha 66.05184756
_cell_angle_beta 66.05184756
_cell_angle_gamma 70.47693747
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaCu2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94532000
_cell_length_b 6.31922800
_cell_length_c 7.68369541
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.80020156
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.066555958697489,
2.449713156007011,
1.483731891951156
],
[
4.041543281570635,
2.436157954027485,
5.187723133510792
],
[
2.5917042948656914,
0.02041611404436152,
6.516445427839107
],
[
1.0872830662423396,
3.4660347621255685,
0.08065814757806809
],
[... | [
[
5.191432108844855,
0,
-1.742664840853081
],
[
-2.2502421807904067,
4.900651474882743,
-0.9528238755468165
],
[
0,
0,
7.407310267789329
]
] | [
11,
29,
29,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.629934 | 0.5262 | 0 | 8 | 8 | [
"Cu",
"H",
"Na",
"O",
"S"
] |
mp-8515 | mp-8515 | BaSm2PdO5 | # generated using pymatgen
data_BaSm2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72815300
_cell_length_b 6.72815300
_cell_length_c 5.96205900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSm2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72815300
_cell_length_b 6.72815300
_cell_length_c 5.96205900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.962059,
3.3640765,
3.3640765000000004
],
[
0,
0,
0
],
[
2.9810294999999996,
4.53309308375,
1.1690165837500004
],
[
2.9810294999999996,
1.16901658375,
2.19505991625
],
[
2.981029499999999,
5.55913641625,
4.53309308375
],
[
2.9810... | [
[
5.962059,
0,
3.6507082353388345e-16
],
[
-4.119805517811831e-16,
6.728153,
4.119805517811831e-16
],
[
0,
0,
6.728153
]
] | [
56,
56,
62,
62,
62,
62,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.009464 | 2.2083 | 0 | 127 | 127 | [
"Ba",
"O",
"Pd",
"Sm"
] |
mp-1213794 | mp-1213794 | CeCu2Si | # generated using pymatgen
data_CeCu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92632383
_cell_length_b 8.92632383
_cell_length_c 4.07833800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.23043242
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98098400
_cell_length_b 17.40312601
_cell_length_c 4.07833800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3677858754650334,
1.0195844999999997,
1.4246034611238738
],
[
1.512958736753261,
3.0587535,
6.613995818151376
],
[
3.734960560115702,
1.0195844999999997,
7.401294977752217
],
[
0.14578405210259252,
3.0587535,
0.6373043015230341
],
[
0.967457989... | [
[
3.8807446122182943,
0,
-0.8877245507247489
],
[
6.558467710836913e-16,
4.078338,
2.497261788770509e-16
],
[
0,
0,
8.92632383
]
] | [
58,
58,
29,
29,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.387289 | 0 | 0.02849 | 63 | 63 | [
"Ce",
"Cu",
"Si"
] |
mp-351 | mp-351 | SiNi | # generated using pymatgen
data_SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35012600
_cell_length_b 5.15462800
_cell_length_c 5.58064800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35012600
_cell_length_b 5.15462800
_cell_length_c 5.58064800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
2.5125945,
1.657620117612,
5.115009892176
],
[
2.5125944999999996,
4.234934117611999,
3.2559621078240006
],
[
0.8375314999999998,
3.497007882388,
0.4656381078240003
],
[
0.8375314999999999,
0.919693882388,
2.324685892176
],
[
0.8375315,
0.047... | [
[
3.350126,
0,
2.0513605413201628e-16
],
[
-3.1562993404976613e-16,
5.154628,
3.1562993404976613e-16
],
[
0,
0,
5.580648
]
] | [
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.464199 | 0 | 0 | 62 | 62 | [
"Si",
"Ni"
] |
mp-1205365 | mp-1205365 | La2Zn5Sn | # generated using pymatgen
data_La2Zn5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70987549
_cell_length_b 8.70987549
_cell_length_c 9.16035600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.53841457
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2Zn5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57630400
_cell_length_b 16.80788999
_cell_length_c 9.16035600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2881519989992425,
4.92306459391347,
6.870267000000002
],
[
-6.471418262664763e-16,
3.480880401193203,
2.2900890000000005
],
[
0,
0,
4.580178
],
[
0,
0,
0
],
[
-5.853493020254653e-16,
3.1135775812370703,
5.570476606092
],
[
2.288... | [
[
4.576303997998486,
0,
1.2963614154061192e-15
],
[
-2.288151998999244,
8.403944995106674,
5.333260569900243e-16
],
[
0,
0,
9.160356
]
] | [
57,
57,
57,
57,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
50,
50
] | [
1,
1,
1
] | -0.476672 | 0 | 0 | 63 | 63 | [
"La",
"Sn",
"Zn"
] |
mp-1184069 | mp-1184069 | CuNi | # generated using pymatgen
data_CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49993370
_cell_length_b 2.49993370
_cell_length_c 4.14376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999194
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49993370
_cell_length_b 2.49993370
_cell_length_c 4.14376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.2499670022795304,
0.721668668019397,
2.0718805000000002
],
[
0,
0,
0
]
] | [
[
2.4999340045590603,
0,
7.081736672191119e-16
],
[
-1.2499670022795297,
2.165006004058191,
1.5307679018927998e-16
],
[
0,
0,
4.143761
]
] | [
29,
28
] | [
1,
1,
1
] | 0.029276 | 0 | 0.029276 | 187 | 187 | [
"Cu",
"Ni"
] |
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