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-20373 | mp-20373 | Co3B | # generated using pymatgen
data_Co3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40802700
_cell_length_b 5.15088900
_cell_length_c 6.61887200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | # generated using pymatgen
data_Co3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40802700
_cell_length_b 5.15088900
_cell_length_c 6.61887200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | [
[
2.8661344196159995,
4.202193113091,
6.226392747016
],
[
0.6621209196159997,
3.5241403869090004,
0.39247925298400027
],
[
3.7459060803839996,
1.6267486130910003,
3.7019152529840005
],
[
1.5418925803839998,
0.9486958869090001,
2.916956747016
],
[
3... | [
[
4.408027,
0,
2.699138078052555e-16
],
[
-3.154009863306656e-16,
5.150889,
3.154009863306656e-16
],
[
0,
0,
6.618872
]
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.183234 | 0 | 0.017804 | 62 | 62 | [
"B",
"Co"
] |
mp-1106269 | mp-1106269 | Dy2Sn5Rh3 | # generated using pymatgen
data_Dy2Sn5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.45591607
_cell_length_b 13.45591607
_cell_length_c 7.33453500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.18873033
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy2Sn5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39801200
_cell_length_b 26.55003201
_cell_length_c 7.33453500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7504015769493075,
5.5397596164300005,
4.530043546338566
],
[
3.588483966389185,
1.8724921164300006,
8.207136264149018
],
[
2.0649884410989165,
5.403256585545001,
12.465975350016935
],
[
2.273897102239576,
1.7359890855450002,
0.2712044604706498
],
[... | [
[
4.338885543338489,
0,
-0.7187362595124173
],
[
2.808077112218417e-15,
7.334535,
4.491107405492116e-16
],
[
0,
0,
13.45591607
]
] | [
66,
66,
66,
66,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.700174 | 0 | 0 | 36 | 36 | [
"Dy",
"Rh",
"Sn"
] |
mp-1227740 | mp-1227740 | Ca3Er2(SnS4)3 | # generated using pymatgen
data_Ca3Er2(SnS4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.55458601
_cell_length_b 11.55458601
_cell_length_c 3.90346500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.52287057
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ca3Er2(SnS4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46314800
_cell_length_b 20.06564400
_cell_length_c 3.90346500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.2883799454934903e-15,
3.3651738986807014,
5.798067316087569
],
[
2.5528627545915922e-15,
6.667929859289439,
0.024783730984663126
],
[
2.731632083658801e-15,
7.1348650069265,
-4.076022355842182
],
[
3.903465000000004,
9.940467216806725,
2.57050245654366... | [
[
3.903465,
0,
2.3901829589168616e-16
],
[
3.810737744440834e-15,
9.953426578211557,
-5.686216797464071
],
[
0,
0,
11.554586010000001
]
] | [
20,
20,
20,
68,
68,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.612231 | 0.7532 | 0.023875 | 38 | 38 | [
"Ca",
"Er",
"S",
"Sn"
] |
mp-1178422 | mp-1178422 | Cs3GaO3 | # generated using pymatgen
data_Cs3GaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35643299
_cell_length_b 7.35643299
_cell_length_c 7.35649252
_cell_angle_alpha 81.48865357
_cell_angle_beta 81.48865357
_cell_angle_gamma 115.37129053
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs3GaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86497000
_cell_length_b 12.43425399
_cell_length_c 7.35649252
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.07354106
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4697850980838738,
2.4182160271770607,
4.072716996614464
],
[
-1.1957923507628023,
5.14877575494965,
2.589455441629281
],
[
5.121060077363647,
1.3094100980718064,
2.5894554416292834
],
[
-0.6583940698577605,
4.822146547247236,
-1.088790818370719
],
... | [
[
7.275413451494833,
0,
-1.0887908183707167
],
[
-3.3501457248939888,
6.4581858530214555,
-1.0887908183707198
],
[
0,
0,
7.35649252
]
] | [
55,
55,
55,
55,
55,
55,
31,
31,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.791324 | 2.567 | 0.000499 | 12 | 12 | [
"Cs",
"Ga",
"O"
] |
mp-865966 | mp-865966 | BeAlIr2 | # generated using pymatgen
data_BeAlIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13518874
_cell_length_b 4.13518874
_cell_length_c 4.13518874
_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_BeAlIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84804000
_cell_length_b 5.84804000
_cell_length_c 5.84804000
_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
],
[
2.387452332188909,
1.6881837338504153,
4.13518874
],
[
3.5811784982833634,
2.532275600775623,
6.2027831099999995
],
[
1.1937261660944545,
0.8440918669252077,
2.067594370000001
]
] | [
[
3.5811784982833634,
0,
2.06759437
],
[
1.1937261660944547,
3.3763674677008306,
2.06759437
],
[
0,
0,
4.135188739999999
]
] | [
4,
13,
77,
77
] | [
1,
1,
1
] | -0.774928 | 0 | 0 | 225 | 225 | [
"Be",
"Al",
"Ir"
] |
mp-8041 | mp-8041 | Rb2S | # generated using pymatgen
data_Rb2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54261125
_cell_length_b 5.54261125
_cell_length_c 5.54261125
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_Rb2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83843600
_cell_length_b 7.83843600
_cell_length_c 7.83843600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | [
[
4.800042145801422,
3.3941423512774116,
8.313916875
],
[
1.6000140486004741,
1.1313807837591376,
2.771305625
],
[
0,
0,
0
]
] | [
[
4.800042145801422,
0,
2.7713056250000005
],
[
1.600014048600474,
4.525523135036549,
2.771305625
],
[
0,
0,
5.542611249999999
]
] | [
37,
37,
16
] | [
1,
1,
1
] | -1.161066 | 1.9912 | 0 | 225 | 225 | [
"Rb",
"S"
] |
mp-425 | mp-425 | GdB2 | # generated using pymatgen
data_GdB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30203012
_cell_length_b 3.30203012
_cell_length_c 3.94601700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000236
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30203012
_cell_length_b 3.30203012
_cell_length_c 3.94601700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
1.6510150011060016,
0.9532140006612809,
1.9730085000000006
],
[
9.984494704307052e-17,
1.906428001322562,
1.9730085000000004
]
] | [
[
3.3020300022120033,
0,
9.353889709366374e-16
],
[
-1.651015001106002,
2.859642001983843,
2.0219103085730753e-16
],
[
0,
0,
3.946017
]
] | [
64,
5,
5
] | [
1,
1,
1
] | -0.477231 | 0 | 0.06833 | 191 | 191 | [
"Gd",
"B"
] |
mp-651160 | mp-651160 | Gd3NCl6 | # generated using pymatgen
data_Gd3NCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15926400
_cell_length_b 8.20857730
_cell_length_c 9.77551370
_cell_angle_alpha 75.31442284
_cell_angle_beta 70.93682736
_cell_angle_gamma 65.28075416
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd3NCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15926400
_cell_length_b 8.20857730
_cell_length_c 9.77551370
_cell_angle_alpha 75.31442284
_cell_angle_beta 70.93682736
_cell_angle_gamma 65.28075416
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.227697790661916,
0.6243944527617867,
8.273210039315067
],
[
6.120579160595776,
3.1609235095577817,
10.197686379207681
],
[
3.4513095053894105,
4.309663927991956,
7.941138775072954
],
[
3.5587218193727113,
4.225999636440381,
3.997110769800192
],
[
... | [
[
6.766643082850316,
0,
2.3382904890132834
],
[
2.9126578971181716,
7.386923145998162,
2.0809929599945907
],
[
0,
0,
9.7755137
]
] | [
64,
64,
64,
64,
64,
64,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.584096 | 1.957 | 0 | 2 | 2 | [
"Cl",
"Gd",
"N"
] |
mp-33 | mp-33 | Ru | # generated using pymatgen
data_Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73293017
_cell_length_b 2.73293017
_cell_length_c 4.31392300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000405
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru
... | # generated using pymatgen
data_Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73293017
_cell_length_b 2.73293017
_cell_length_c 4.31392300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru
... | [
[
1.3664650013508437,
0.7889290007612618,
1.0784807500000007
],
[
4.539727851896349e-16,
1.5778580015225239,
3.23544225
]
] | [
[
2.7329300027016865,
0,
7.741760617427801e-16
],
[
-1.3664650013508426,
2.3667870022837856,
1.6734370924918657e-16
],
[
0,
0,
4.313923
]
] | [
44,
44
] | [
1,
1,
1
] | 0 | 0 | 0 | 194 | 194 | [
"Ru"
] |
mp-1222822 | mp-1222822 | Li2Al2P2O9F | # generated using pymatgen
data_Li2Al2P2O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11198400
_cell_length_b 5.21204535
_cell_length_c 7.05367062
_cell_angle_alpha 106.39771899
_cell_angle_beta 107.89432922
_cell_angle_gamma 99.22272971
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li2Al2P2O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11198400
_cell_length_b 5.21204535
_cell_length_c 7.05367062
_cell_angle_alpha 106.39771899
_cell_angle_beta 107.89432922
_cell_angle_gamma 99.22272971
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.041636532729315,
1.7927875379271196,
3.9722489791297946
],
[
0.457754465849637,
3.0063332477176243,
0.04814123012430759
],
[
0.0005005878174628723,
0.008794332701814884,
7.03258602936632
],
[
3.494557162590407,
4.797349403907323,
0.4986534515593171
]... | [
[
4.864690851110545,
0,
-1.5707206433282004
],
[
-1.352894522477105,
4.8135373299479385,
-1.4713774208902837
],
[
0,
0,
7.05367062
]
] | [
3,
3,
13,
13,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.926463 | 0.3527 | 0.059232 | 1 | 1 | [
"Al",
"F",
"Li",
"O",
"P"
] |
mp-761574 | mp-761574 | CoSnO3 | # generated using pymatgen
data_CoSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35988358
_cell_length_b 5.66803385
_cell_length_c 9.28031052
_cell_angle_alpha 105.84800920
_cell_angle_beta 89.99906724
_cell_angle_gamma 61.79111672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35915455
_cell_length_b 5.35915455
_cell_length_c 14.24682224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6808909512791628,
4.386634372899201,
1.5466722815064655
],
[
-0.00023271237990984183,
0.36227292947188483,
6.1856523890439155
],
[
0.0009786445360538323,
4.386658117601926,
6.186974793956663
],
[
2.679676919380311,
0.3622824273529745,
1.545404003464405... | [
[
5.359883579289734,
0,
-0.00008725747429089568
],
[
-2.6792333752569495,
4.748940544954901,
-1.5478630256384238
],
[
0,
0,
9.28031052
]
] | [
27,
27,
27,
27,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.749031 | 0 | 0.034825 | 148 | 148 | [
"Co",
"Sn",
"O"
] |
mp-998201 | mp-998201 | RbAgCl3 | # generated using pymatgen
data_RbAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16547500
_cell_length_b 5.16709600
_cell_length_c 5.16928315
_cell_angle_alpha 89.93675530
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16709600
_cell_length_b 5.16547500
_cell_length_c 5.16928315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06324470
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.1637167137505e-16,
5.166741489796409,
5.149114085364549
],
[
2.5827375,
2.6007838478098164,
2.5128989618607607
],
[
-1.599351736135366e-16,
2.611939601277523,
2.5128130595217333
],
[
2.5827375,
2.5730830630296526,
5.0976340227351695
],
[
2.582... | [
[
5.165475,
0,
3.162941212412837e-16
],
[
-3.1639318611170555e-16,
5.167092852110352,
0.005703585374104859
],
[
0,
0,
5.16928315
]
] | [
37,
47,
17,
17,
17
] | [
1,
1,
1
] | -1.420879 | 0 | 0 | 6 | 6 | [
"Rb",
"Ag",
"Cl"
] |
mp-548479 | mp-548479 | Cs2U2O7 | # generated using pymatgen
data_Cs2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62754544
_cell_length_b 7.62754544
_cell_length_c 7.71132553
_cell_angle_alpha 67.75828379
_cell_angle_beta 67.75828379
_cell_angle_gamma 33.20951585
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.61893600
_cell_length_b 4.35941600
_cell_length_c 7.71132553
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.26511204
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1797080004470737,
1.3931980670437931,
6.478523505748427
],
[
2.8015712648565504e-15,
5.321915620797426,
-1.6543368070863553
],
[
2.1797080004470755,
4.735901079486897,
1.8768592060793432
],
[
1.0895883787034309e-15,
1.9792126083543207,
2.94732749258272... | [
[
4.359416000894146,
0,
2.6693724258233855e-16
],
[
-2.1797080004470692,
6.715113687841218,
-2.887138831337928
],
[
0,
0,
7.71132553
]
] | [
55,
55,
92,
92,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.277266 | 1.555 | 0 | 12 | 12 | [
"Cs",
"O",
"U"
] |
mp-1030745 | mp-1030745 | MoWSeS3 | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21989536
_cell_length_b 3.21989536
_cell_length_c 36.35952600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998695
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21989536
_cell_length_b 3.21989536
_cell_length_c 36.35952600
_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,
32.944966553814005
],
[
0,
0,
19.283092816470003
],
[
1.6099479975632658,
0.9295036653141261,
26.112902539836004
],
[
1.6099479975632658,
0.9295036653141261,
12.451865071590003
],
[
1.6099479975632658,
0.9295036653141261,
34.6562640... | [
[
3.219895995126532,
0,
9.121223003385159e-16
],
[
-1.6099479975632676,
2.788510995942379,
1.9716172731067076e-16
],
[
0,
0,
36.359526
]
] | [
42,
42,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.113412 | 0.8221 | 0.033459 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1318725 | mp-1318725 | Li2MnO2F | # generated using pymatgen
data_Li2MnO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94620972
_cell_length_b 3.04886165
_cell_length_c 14.52899634
_cell_angle_alpha 89.91884942
_cell_angle_beta 88.08410509
_cell_angle_gamma 58.81920166
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2MnO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04118803
_cell_length_b 3.04886165
_cell_length_c 14.52899634
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.19044112
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3465042710443336,
2.5713210065308587,
14.52937655318471
],
[
2.889125248666751,
1.7234375111787967,
12.232718725876808
],
[
2.8478000638304866,
1.774745496160027,
4.9750955334626905
],
[
1.4848480236472963,
0.8770592378795202,
9.845704173676314
],
... | [
[
2.9437298340011835,
0,
0.09418075089905915
],
[
1.3656919518357193,
2.608703730996031,
0.09849898883244357
],
[
0,
0,
14.52899634
]
] | [
3,
3,
3,
3,
25,
25,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.470396 | 1.0472 | 0.024832 | 5 | 5 | [
"F",
"Li",
"Mn",
"O"
] |
mp-1187419 | mp-1187419 | Ti2GaTc | # generated using pymatgen
data_Ti2GaTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43337143
_cell_length_b 4.43337143
_cell_length_c 4.43337143
_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_Ti2GaTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26973400
_cell_length_b 6.26973400
_cell_length_c 6.26973400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.279804094264048,
0.9049581536444155,
2.2166857150000006
],
[
3.839412282792144,
2.7148744609332476,
6.650057145000002
],
[
2.559608188528096,
1.8099163072888313,
4.433371430000001
],
[
0,
0,
0
]
] | [
[
3.839412282792144,
0,
2.2166857150000006
],
[
1.2798040942640483,
3.6198326145776636,
2.2166857150000006
],
[
0,
0,
4.43337143
]
] | [
22,
22,
31,
43
] | [
1,
1,
1
] | -0.465941 | 0 | 0.018164 | 225 | 225 | [
"Ga",
"Tc",
"Ti"
] |
mp-1111668 | mp-1111668 | K2LiMoBr6 | # generated using pymatgen
data_K2LiMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56779336
_cell_length_b 7.56779336
_cell_length_c 7.56779336
_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_K2LiMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70247601
_cell_length_b 10.70247601
_cell_length_c 10.70247601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.18463376678373,
1.5447693509018863,
3.7838966799999993
],
[
6.553901300351192,
4.634308052705661,
11.35169004
],
[
4.369267533567461,
3.089538701803774,
7.56779336
],
[
0,
0,
0
],
[
3.250630182553385,
4.671530814984993,
5.63025663279935... | [
[
6.553901300351193,
0,
3.7838966800000007
],
[
2.1846337667837297,
6.179077403607548,
3.7838966800000002
],
[
0,
0,
7.567793359999998
]
] | [
19,
19,
3,
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.514481 | 1.3916 | 0.055489 | 225 | 225 | [
"Br",
"K",
"Li",
"Mo"
] |
mp-550759 | mp-550759 | RbClO4 | # generated using pymatgen
data_RbClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49911853
_cell_length_b 5.49911853
_cell_length_c 5.49911853
_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_RbClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77692801
_cell_length_b 7.77692801
_cell_length_c 7.77692801
_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
],
[
3.1749175636011584,
2.2450057389306513,
5.49911853
],
[
2.4841809110053084,
1.7565778003574213,
4.302722053935405
],
[
2.4841809110053084,
1.7565778003574213,
6.6955150060645945
],
[
4.55640039354555,
1.7565778003574217,
5.49... | [
[
4.762376345401738,
0,
2.7495592650000003
],
[
1.5874587818005785,
4.4900114778613025,
2.7495592650000003
],
[
0,
0,
5.49911853
]
] | [
37,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.06918 | 5.2286 | 0.025213 | 216 | 216 | [
"Cl",
"O",
"Rb"
] |
mp-626037 | mp-626037 | Si2H2O5 | # generated using pymatgen
data_Si2H2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75201719
_cell_length_b 8.75201719
_cell_length_c 5.95490779
_cell_angle_alpha 70.51679896
_cell_angle_beta 70.51679896
_cell_angle_gamma 34.61430339
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Si2H2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.71151601
_cell_length_b 5.20734600
_cell_length_c 5.95490779
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.44741925
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.456293703170591,
2.777534005986186,
-0.17280743082200772
],
[
1.5007928635377026,
2.8021739965252754,
5.512797892510709
],
[
3.7754781310252175,
4.502015300366384,
4.14411659185443
],
[
0.13424919790123513,
1.0776927021450773,
1.2106311149248028
],
... | [
[
4.9715765044972935,
0,
-1.549154428987128
],
[
-0.6188866805966362,
5.5797080025114605,
-1.9861431647019634
],
[
0,
0,
8.75201719
]
] | [
14,
14,
14,
14,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.570001 | 5.4249 | 0.035328 | 5 | 5 | [
"H",
"O",
"Si"
] |
mp-1185134 | mp-1185134 | LaYbCu2 | # generated using pymatgen
data_LaYbCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99175668
_cell_length_b 4.99175668
_cell_length_c 4.99175668
_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_LaYbCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05941000
_cell_length_b 7.05941000
_cell_length_c 7.05941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.881992062927112,
2.0378761310215685,
4.991756679999998
],
[
0,
0,
0
],
[
1.4409960314635555,
1.0189380655107834,
2.495878339999999
],
[
4.322988094390667,
3.0568141965323528,
7.487635019999998
]
] | [
[
4.322988094390668,
0,
2.495878339999999
],
[
1.4409960314635553,
4.075752262043137,
2.495878339999999
],
[
0,
0,
4.991756679999999
]
] | [
57,
70,
29,
29
] | [
1,
1,
1
] | -0.224025 | 0 | 0.005004 | 225 | 225 | [
"Cu",
"La",
"Yb"
] |
mp-1186568 | mp-1186568 | PmEr3 | # generated using pymatgen
data_PmEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20026663
_cell_length_b 7.20026663
_cell_length_c 5.69568700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000581
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20026663
_cell_length_b 7.20026663
_cell_length_c 5.69568700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.271765250000001,
2.0785378168449173,
3.600133525771286
],
[
1.4239217500000017,
4.157075633689835,
4.2154257083498613e-7
],
[
1.4239217500000005,
1.029269062985618,
1.7827465204931565
],
[
1.4239217500000017,
4.177075324563517,
3.6001337385706136
],
... | [
[
5.695687,
0,
3.4876024267475954e-16
],
[
2.387347447532522e-15,
6.235613450534752,
-3.600132682686143
],
[
0,
0,
7.200266630000001
]
] | [
61,
61,
68,
68,
68,
68,
68,
68
] | [
1,
1,
1
] | 0.01511 | 0 | 0.01511 | 194 | 194 | [
"Er",
"Pm"
] |
mp-1225427 | mp-1225427 | Dy2GaCu3 | # generated using pymatgen
data_Dy2GaCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40170299
_cell_length_b 5.40170299
_cell_length_c 6.90717667
_cell_angle_alpha 52.23346963
_cell_angle_beta 52.23346963
_cell_angle_gamma 47.09525324
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2GaCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90378801
_cell_length_b 4.31608200
_cell_length_c 6.90717667
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.91884344
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.363851025450158,
1.424184835741376,
5.527072155493632
],
[
3.481330599739284,
3.508660388151609,
2.8599639088223427
],
[
4.659730318567254,
3.569783776701866,
5.631915061166853
],
[
1.185475768699848,
1.4064308878787175,
2.7550626190761056
],
[
... | [
[
3.980790785912498,
0,
1.6678934566407322
],
[
1.8650551492101375,
4.941260189996549,
1.1330985029268041
],
[
0,
0,
5.584458584492022
]
] | [
66,
66,
31,
29,
29,
29
] | [
1,
1,
1
] | -0.37461 | 0 | 0.011192 | 8 | 8 | [
"Cu",
"Dy",
"Ga"
] |
mp-1216703 | mp-1216703 | TlV6PSe7 | # generated using pymatgen
data_TlV6PSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59771388
_cell_length_b 9.59771388
_cell_length_c 3.38056700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999915
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlV6PSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59771388
_cell_length_b 9.59771388
_cell_length_c 3.38056700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.689620908868,
0,
1.0345944189088191e-16
],
[
0.8497257988520028,
7.203260922054717,
-0.6066811989312093
],
[
0.8497257988520016,
4.18483240627232,
-1.1360094712047395
],
[
0.8497257988520021,
5.23563489072694,
1.7426904235179708
],
[
2.53041186... | [
[
3.380567,
0,
2.0700002779265853e-16
],
[
3.182254275946935e-15,
8.311864109526988,
-4.798857063308988
],
[
0,
0,
9.59771388
]
] | [
81,
23,
23,
23,
23,
23,
23,
15,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.90711 | 0 | 0.027187 | 143 | 143 | [
"P",
"Se",
"Tl",
"V"
] |
mp-7599 | mp-7599 | BeO | # generated using pymatgen
data_BeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64187600
_cell_length_b 4.64187600
_cell_length_c 2.70097300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeO... | # generated using pymatgen
data_BeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64187600
_cell_length_b 4.64187600
_cell_length_c 2.70097300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeO... | [
[
-1.9140643383273819e-16,
3.1259042846639997,
1.5159717153360002
],
[
1.3504864999999995,
3.8369097153359997,
3.8369097153360006
],
[
1.3504864999999997,
0.804966284664,
0.8049662846640002
],
[
-9.282649543920773e-17,
1.515971715336,
3.1259042846639997
... | [
[
2.700973,
0,
1.653868969516712e-16
],
[
-2.8423292927194597e-16,
4.641876,
2.8423292927194597e-16
],
[
0,
0,
4.641876
]
] | [
4,
4,
4,
4,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.091113 | 7.3457 | 0.011743 | 136 | 136 | [
"Be",
"O"
] |
mp-11181 | mp-11181 | Cs(MnP)2 | # generated using pymatgen
data_Cs(MnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87643120
_cell_length_b 7.87643120
_cell_length_c 7.87643120
_cell_angle_alpha 151.91265383
_cell_angle_beta 151.91265383
_cell_angle_gamma 40.14087060
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs(MnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82261200
_cell_length_b 3.82261200
_cell_length_c 14.79621400
_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
],
[
2.723261602976974,
0.9252730314519375,
3.0106151337566045
],
[
0.7530685868969942,
2.7758190943558128,
3.0106151338538396
],
[
2.3172834649378986,
2.467107299050062,
1.3875970600329786
],
[
1.1590467249360694,
1.2339848267576878,... | [
[
3.708358111016963,
0,
-0.9276004662920131
],
[
-0.2320279211429958,
3.7010921258077505,
-0.9276004660975423
],
[
0,
0,
7.8764312
]
] | [
55,
25,
25,
15,
15
] | [
1,
1,
1
] | -0.476497 | 0 | 0.016566 | 139 | 139 | [
"Cs",
"Mn",
"P"
] |
mp-567842 | mp-567842 | TaBe12 | # generated using pymatgen
data_TaBe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57444505
_cell_length_b 5.57444505
_cell_length_c 5.57444505
_cell_angle_alpha 98.21350755
_cell_angle_beta 98.21350755
_cell_angle_gamma 135.58385181
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaBe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29864000
_cell_length_b 7.29864000
_cell_length_c 4.21396000
_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
],
[
2.6387239028511016,
3.3405537349960848,
4.685498295658118
],
[
1.9506785978939507,
1.7068692975822402e-16,
3.5836004022221117
],
[
1.2626332913955975,
3.340553734996085,
2.481702508156897
],
[
1.529903569321236,
1.113246103326078... | [
[
3.9013571957879014,
0,
1.5927557544442237
],
[
1.9506785967034261,
5.1609178344980835,
0.7963778767360716
],
[
0,
0,
5.57444505
]
] | [
73,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
1,
1,
1
] | -0.139311 | 0 | 0 | 139 | 139 | [
"Ta",
"Be"
] |
mp-1080567 | mp-1080567 | Sm(NiSb)2 | # generated using pymatgen
data_Sm(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44156200
_cell_length_b 4.44156200
_cell_length_c 10.04940800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44156200
_cell_length_b 4.44156200
_cell_length_c 10.04940800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3598361716286292e-16,
2.220781,
2.4026024152320002
],
[
2.220781,
0,
7.646805584768
],
[
0,
0,
0
],
[
2.220781,
2.220781,
2.7196723432572584e-16
],
[
-1.3598361716286292e-16,
2.220781,
6.269906046464
],
[
2.220781,
0,
3... | [
[
4.441562,
0,
2.7196723432572584e-16
],
[
-2.7196723432572584e-16,
4.441562,
2.7196723432572584e-16
],
[
0,
0,
10.049408
]
] | [
62,
62,
28,
28,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.695745 | 0 | 0 | 129 | 129 | [
"Ni",
"Sb",
"Sm"
] |
mp-9037 | mp-9037 | CsPrS2 | # generated using pymatgen
data_CsPrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28305710
_cell_length_b 4.28305710
_cell_length_c 16.18898400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998617
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsPrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28305710
_cell_length_b 4.28305710
_cell_length_c 16.18898400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2530151361798165e-15,
2.47282399733282,
4.047246000000001
],
[
2.1415289976659184,
1.23641199866641,
12.141738000000002
],
[
0,
0,
0
],
[
0,
0,
8.094492
],
[
2.1415289976659184,
1.23641199866641,
1.5220235197440009
],
[
-1.2530... | [
[
4.283057995331838,
0,
1.2132915836717353e-15
],
[
-2.141528997665921,
3.7092359959992303,
2.6226160840401724e-16
],
[
0,
0,
16.188984
]
] | [
55,
55,
59,
59,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.040613 | 2.2758 | 0 | 194 | 194 | [
"Cs",
"Pr",
"S"
] |
mp-1079386 | mp-1079386 | TbZnPd | # generated using pymatgen
data_TbZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37331516
_cell_length_b 7.37331516
_cell_length_c 3.82728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999249
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37331516
_cell_length_b 7.37331516
_cell_length_c 3.82728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4447243962309958e-15,
6.38547872189466,
-0.6876362087932538
],
[
3.827280000000001,
2.597229615343434,
-1.4995114445190498
],
[
1.4503571953080006e-15,
3.7882491065512256,
2.1871459793689967
],
[
1.913640000000002,
6.38547872189466,
1.8302993051406264
... | [
[
3.82728,
0,
2.343533100720341e-16
],
[
2.4447243962309958e-15,
6.38547872189466,
-3.6866584169716536
],
[
0,
0,
7.37331516
]
] | [
65,
65,
65,
30,
30,
30,
46,
46,
46
] | [
1,
1,
1
] | -0.750788 | 0 | 0 | 189 | 189 | [
"Pd",
"Tb",
"Zn"
] |
mp-8537 | mp-8537 | S(OF)2 | # generated using pymatgen
data_S(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39422200
_cell_length_b 5.39422200
_cell_length_c 12.09227000
_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_S(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39422200
_cell_length_b 5.39422200
_cell_length_c 12.09227000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.963121171982,
4.963121171982,
6.0461350000000005
],
[
3.128211828018,
2.266010171982,
9.0692025
],
[
2.266010171982,
3.128211828018,
3.0230675000000002
],
[
0.43110082801800004,
0.43110082801800004,
5.2794624914201734e-17
],
[
5.331573505692,
... | [
[
5.394222,
0,
3.303008353095117e-16
],
[
-3.303008353095117e-16,
5.394222,
3.303008353095117e-16
],
[
0,
0,
12.09227
]
] | [
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.080333 | 5.9037 | 0 | 92 | 92 | [
"S",
"O",
"F"
] |
mp-1105870 | mp-1105870 | Nd2Co7 | # generated using pymatgen
data_Nd2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97901570
_cell_length_b 4.97901500
_cell_length_c 12.48419988
_cell_angle_alpha 78.49738259
_cell_angle_beta 78.49738282
_cell_angle_gamma 59.99999803
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97901545
_cell_length_b 4.97901545
_cell_length_c 36.44619900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.37188874030070734,
0.22063893484349772,
10.656735385519767
],
[
6.845608063268513,
4.061450395659491,
3.8132222589177114
],
[
1.0703908634533332,
0.6350552581602457,
7.22430237984458
],
[
6.147105940115887,
3.6470340723427426,
7.245655264592897
],
... | [
[
4.87901445115894,
0,
0.992878822217105
],
[
2.33848235241028,
4.282089330502988,
0.992878942220372
],
[
0,
0,
12.48419988
]
] | [
60,
60,
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.024334 | 0 | 0.03292 | 166 | 166 | [
"Co",
"Nd"
] |
mp-1561 | mp-1561 | TbSe | # generated using pymatgen
data_TbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09707144
_cell_length_b 4.09707144
_cell_length_c 4.09707144
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79413400
_cell_length_b 5.79413400
_cell_length_c 5.79413400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
2.365445298773127,
1.672622411288317,
4.09707144
],
[
0,
0,
0
]
] | [
[
3.5481679481596915,
0,
2.0485357199999994
],
[
1.1827226493865632,
3.3452448225766354,
2.0485357199999994
],
[
0,
0,
4.09707144
]
] | [
65,
34
] | [
1,
1,
1
] | -1.999063 | 0 | 0 | 225 | 225 | [
"Tb",
"Se"
] |
mp-1183430 | mp-1183430 | CaMg2 | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21892777
_cell_length_b 6.21892777
_cell_length_c 6.21892777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79489200
_cell_length_b 8.79489200
_cell_length_c 8.79489200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.7952498110401691,
1.2694333153103716,
3.109463885000001
],
[
3.5904996220803382,
2.538866630620743,
6.2189277700000005
],
[
6.283374338640593,
4.443016603586301,
10.883123597500003
],
[
3.590499622080338,
4.443016603586301,
9.328391655
],
[
6.2... | [
[
5.385749433120509,
0,
3.109463885000001
],
[
1.7952498110401678,
5.0777332612414865,
3.1094638850000016
],
[
0,
0,
6.218927769999999
]
] | [
20,
20,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.103841 | 0 | 0.00224 | 227 | 227 | [
"Ca",
"Mg"
] |
mp-1215378 | mp-1215378 | Zr4Ni3As8 | # generated using pymatgen
data_Zr4Ni3As8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83936400
_cell_length_b 3.83936400
_cell_length_c 17.74005500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr4Ni3As8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83936400
_cell_length_b 3.83936400
_cell_length_c 17.74005500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.919682,
0,
2.2390787818800004
],
[
1.919682,
0,
11.21944942398
],
[
-1.1754662083403946e-16,
1.919682,
15.500976218120002
],
[
-1.1754662083403946e-16,
1.919682,
6.52060557602
],
[
1.9196819999999999,
1.919682,
8.8700275
],
[
0,... | [
[
3.839364,
0,
2.350932416680789e-16
],
[
-2.350932416680789e-16,
3.839364,
2.350932416680789e-16
],
[
0,
0,
17.740055
]
] | [
40,
40,
40,
40,
28,
28,
28,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.759285 | 0 | 0 | 115 | 115 | [
"As",
"Ni",
"Zr"
] |
mp-15275 | mp-15275 | NaGdTiO4 | # generated using pymatgen
data_NaGdTiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74191600
_cell_length_b 3.74191600
_cell_length_c 12.91215800
_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_NaGdTiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74191600
_cell_length_b 3.74191600
_cell_length_c 12.91215800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.870958,
0,
7.530331809125999
],
[
-1.1456313630195668e-16,
1.870958,
5.3818261908739995
],
[
-1.1456313630195668e-16,
1.870958,
1.3654865328160002
],
[
1.870958,
0,
11.546671467184
],
[
1.870958,
0,
3.4408964246300004
],
[
-1.14... | [
[
3.741916,
0,
2.2912627260391336e-16
],
[
-2.2912627260391336e-16,
3.741916,
2.2912627260391336e-16
],
[
0,
0,
12.912158
]
] | [
11,
11,
64,
64,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.34389 | 0.0307 | 0.026136 | 129 | 129 | [
"Gd",
"Na",
"O",
"Ti"
] |
mp-1103034 | mp-1103034 | ScCoSi | # generated using pymatgen
data_ScCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97564200
_cell_length_b 6.39241500
_cell_length_c 6.86707800
_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_ScCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97564200
_cell_length_b 6.39241500
_cell_length_c 6.86707800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9939104999999996,
6.365995148804999,
2.0930922414780007
],
[
0.9939104999999998,
3.169787648805,
1.3404467585220003
],
[
2.9817315,
0.026419851195,
4.7739857585220005
],
[
2.9817315,
3.2226273511950003,
5.526631241478
],
[
0.9939104999999999,
... | [
[
3.975642,
0,
2.434378624927891e-16
],
[
-3.9142252842857635e-16,
6.392415,
3.9142252842857635e-16
],
[
0,
0,
6.867078
]
] | [
21,
21,
21,
21,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.819391 | 0 | 0 | 62 | 62 | [
"Co",
"Sc",
"Si"
] |
mp-1178967 | mp-1178967 | Tb(BRh)4 | # generated using pymatgen
data_Tb(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34757300
_cell_length_b 5.34757300
_cell_length_c 7.47643800
_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_Tb(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34757300
_cell_length_b 5.34757300
_cell_length_c 7.47643800
_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
],
[
2.6737865,
2.6737865,
3.7382190000000004
],
[
4.44463529895,
2.6737865,
1.1318654252580005
],
[
0.9029377010499998,
2.6737865,
1.1318654252580003
],
[
-1.0843321567040261e-16,
1.77084879895,
4.870084425258001
],
[
-2.... | [
[
5.347573,
0,
3.2744440788284046e-16
],
[
-3.2744440788284046e-16,
5.347573,
3.2744440788284046e-16
],
[
0,
0,
7.476438
]
] | [
65,
65,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.5778 | 0 | 0.011374 | 137 | 137 | [
"B",
"Rh",
"Tb"
] |
mp-1101855 | mp-1101855 | TmGaNi | # generated using pymatgen
data_TmGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27660800
_cell_length_b 6.75626500
_cell_length_c 7.23208700
_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_TmGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27660800
_cell_length_b 6.75626500
_cell_length_c 7.23208700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.069152,
0.123970706485,
5.803048305061
],
[
1.0691519999999999,
3.5021032064849997,
5.045082194939001
],
[
3.207456,
6.632294293515001,
1.4290386949390006
],
[
3.2074560000000005,
3.254161793515,
2.187004805061
],
[
1.069152,
1.23026180638,... | [
[
4.276608,
0,
2.618667149203982e-16
],
[
-4.137019153220646e-16,
6.756265,
4.137019153220646e-16
],
[
0,
0,
7.232087
]
] | [
69,
69,
69,
69,
31,
31,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.666377 | 0 | 0 | 62 | 62 | [
"Ga",
"Ni",
"Tm"
] |
mp-1101061 | mp-1101061 | Ho2Mo2C3 | # generated using pymatgen
data_Ho2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91688175
_cell_length_b 5.91688175
_cell_length_c 5.69187242
_cell_angle_alpha 72.56186139
_cell_angle_beta 72.56186139
_cell_angle_gamma 33.24690249
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33917800
_cell_length_b 3.38541000
_cell_length_c 5.69187242
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.22485543
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.5746345777184099,
4.427885511909182,
-0.6427608129022682
],
[
1.16002748359013,
0.9784624860654387,
3.885425434818313
],
[
2.4398367309139166,
3.389439594806214,
2.2551691929295297
],
[
0.29482533039462294,
2.0169084031684053,
0.987495428986514
],
... | [
[
3.243918689971981,
0,
-0.9685000775404548
],
[
-0.5092566286634412,
5.40634799797462,
-1.705717050543502
],
[
0,
0,
5.91688175
]
] | [
67,
67,
42,
42,
6,
6,
6
] | [
1,
1,
1
] | -0.333364 | 0 | 0.03166 | 12 | 12 | [
"C",
"Ho",
"Mo"
] |
mp-581760 | mp-581760 | Yb2In | # generated using pymatgen
data_Yb2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32323800
_cell_length_b 7.19752500
_cell_length_c 9.91495700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Yb2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32323800
_cell_length_b 7.19752500
_cell_length_c 9.91495700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.3308094999999998,
3.3961737638250002,
2.000521043976
],
[
3.9924284999999995,
3.801351236175,
7.9144359560240005
],
[
3.9924285,
1.236815498475,
0.6788374459620002
],
[
1.3308094999999998,
2.361947001525,
5.636315945962
],
[
1.3308094999999995,... | [
[
5.323238,
0,
3.259543188899779e-16
],
[
-4.4072129765165265e-16,
7.197525,
4.4072129765165265e-16
],
[
0,
0,
9.914957
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.343372 | 0 | 0.020586 | 62 | 62 | [
"In",
"Yb"
] |
mp-640470 | mp-640470 | Pu2InPt2 | # generated using pymatgen
data_Pu2InPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91530500
_cell_length_b 7.91530500
_cell_length_c 3.76067100
_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_Pu2InPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91530500
_cell_length_b 7.91530500
_cell_length_c 3.76067100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8803354999999997,
5.288049049095,
1.3303965490950005
],
[
1.8803355,
1.330396549095,
2.6272559509050004
],
[
1.8803355000000002,
2.627255950905,
6.584908450905001
],
[
1.8803354999999995,
6.584908450905,
5.288049049095
],
[
0,
0,
0
],... | [
[
3.760671,
0,
2.302746851398138e-16
],
[
-4.84672646626252e-16,
7.915305,
4.84672646626252e-16
],
[
0,
0,
7.915305
]
] | [
94,
94,
94,
94,
49,
49,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.74043 | 0 | 0 | 127 | 127 | [
"In",
"Pt",
"Pu"
] |
mp-996965 | mp-996965 | AgBiO2 | # generated using pymatgen
data_AgBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68483996
_cell_length_b 3.68483996
_cell_length_c 12.89860000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999924
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68483996
_cell_length_b 3.68483996
_cell_length_c 12.89860000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.567813117017426e-17,
2.1274433346804287,
3.2246500000000005
],
[
1.8424200011646086,
1.0637216673402141,
9.673950000000001
],
[
0,
0,
0
],
[
0,
0,
6.4493
],
[
8.567813117017426e-17,
2.1274433346804287,
5.315126102000002
],
[
1.8... | [
[
3.6848400023292163,
0,
1.0438302182402724e-15
],
[
-1.8424200011646081,
3.1911650020206426,
2.2563137311921304e-16
],
[
0,
0,
12.8986
]
] | [
47,
47,
83,
83,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.107548 | 0.8295 | 0.045181 | 194 | 194 | [
"Ag",
"Bi",
"O"
] |
mp-1282586 | mp-1282586 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66383048
_cell_length_b 5.66221874
_cell_length_c 5.58634516
_cell_angle_alpha 60.67870779
_cell_angle_beta 119.33079135
_cell_angle_gamma 88.01315433
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58357671
_cell_length_b 5.58357671
_cell_length_c 8.14637485
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | [
[
1.6441204610335696,
2.303672602797853,
0.0983521970233277
],
[
2.433693664344586,
0.0002073375837295285,
1.4660202733289005
],
[
1.6441254578224054,
2.303686425303434,
2.929142139834939
],
[
4.077547895274679,
2.303691032805295,
1.5642059833738924
],
... | [
[
4.8673931816059035,
0,
-2.730183946622573
],
[
-1.579332509066795,
4.607501860658968,
-2.7356695115609924
],
[
0,
0,
5.66221874
]
] | [
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.023471 | 1.0532 | 0.057328 | 141 | 141 | [
"Co",
"O"
] |
mp-1078872 | mp-1078872 | Cs2Pu(Cl2O)2 | # generated using pymatgen
data_Cs2Pu(Cl2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28685674
_cell_length_b 7.28685674
_cell_length_c 5.90550033
_cell_angle_alpha 84.75935666
_cell_angle_beta 84.75935666
_cell_angle_gamma 64.90155284
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2Pu(Cl2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29806799
_cell_length_b 7.81988800
_cell_length_c 5.90550033
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.21389501
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.349477260189044,
4.345866830571529,
7.221905285992372
],
[
1.916200356256104,
2.2417343217203003,
3.6952555179540485
],
[
0,
0,
0
],
[
4.708567953683539,
0.9523431481822195,
5.621463457466762
],
[
1.5571096627616086,
5.635258004109608,
... | [
[
5.880814493688952,
0,
0.5394024827974544
],
[
0.3848631227561963,
6.587601152291828,
3.0909015811489664
],
[
0,
0,
7.286856739999999
]
] | [
55,
55,
94,
17,
17,
17,
17,
8,
8
] | [
1,
1,
1
] | -2.492628 | 0.071 | 0.00064 | 12 | 12 | [
"Cl",
"Cs",
"O",
"Pu"
] |
mp-1105094 | mp-1105094 | TlHgCl3 | # generated using pymatgen
data_TlHgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49179200
_cell_length_b 9.51238200
_cell_length_c 14.15843600
_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_TlHgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49179200
_cell_length_b 9.51238200
_cell_length_c 14.15843600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1229479999999998,
4.286526651132,
4.712040768288
],
[
1.1229479999999996,
9.042717651132,
2.3671772317120006
],
[
3.3688439999999997,
5.225855348868,
9.446395231712001
],
[
3.368844,
0.469664348868,
11.791258768288
],
[
1.122948,
1.66011041... | [
[
4.491792,
0,
2.750429347617844e-16
],
[
-5.824654084283449e-16,
9.512382,
5.824654084283449e-16
],
[
0,
0,
14.158436
]
] | [
81,
81,
81,
81,
80,
80,
80,
80,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.145163 | 2.6787 | 0 | 62 | 62 | [
"Cl",
"Hg",
"Tl"
] |
mp-1030131 | mp-1030131 | MoWSeS3 | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22202928
_cell_length_b 3.22202928
_cell_length_c 36.35350700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998521
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22202928
_cell_length_b 3.22202928
_cell_length_c 36.35350700
_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,
19.280773154083
],
[
1.6110150001435528,
0.9301196667627591,
26.109961211568
],
[
0,
0,
32.939621864644
],
[
1.6110150001435528,
0.9301196667627591,
12.448822230066002
],
[
0,
0,
10.729119581431
],
[
0,
0,
14.1679068... | [
[
3.222030000287105,
0,
9.127268148007662e-16
],
[
-1.611015000143551,
2.7903590002882774,
1.9729239222555256e-16
],
[
0,
0,
36.353507
]
] | [
42,
42,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.096178 | 0.6127 | 0.050693 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1112795 | mp-1112795 | Cs2YInI6 | # generated using pymatgen
data_Cs2YInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03230908
_cell_length_b 9.03230908
_cell_length_c 9.03230908
_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_Cs2YInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.77361400
_cell_length_b 12.77361400
_cell_length_c 12.77361400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.60740303937095,
1.843712370425613,
4.51615454
],
[
7.822209118112851,
5.5311371112768395,
13.54846362
],
[
0,
0,
0
],
[
5.214806078741901,
3.6874247408512253,
9.032309079999997
],
[
3.8456535279621358,
5.623698847121687,
6.6608672987369... | [
[
7.82220911811285,
0,
4.5161545400000005
],
[
2.60740303937095,
7.374849481702452,
4.51615454
],
[
0,
0,
9.032309079999997
]
] | [
55,
55,
39,
49,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.513123 | 2.7337 | 0.000932 | 225 | 225 | [
"Cs",
"I",
"In",
"Y"
] |
mp-866152 | mp-866152 | TiBeCo2 | # generated using pymatgen
data_TiBeCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95368716
_cell_length_b 3.95368716
_cell_length_c 3.95368716
_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_TiBeCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59135800
_cell_length_b 5.59135800
_cell_length_c 5.59135800
_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
],
[
2.2826623461175664,
1.6140860240989252,
3.953687159999999
],
[
1.141331173058782,
0.8070430120494629,
1.976843579999999
],
[
3.42399351917635,
2.421129036148388,
5.930530739999999
]
] | [
[
3.4239935191763506,
0,
1.9768435799999995
],
[
1.1413311730587834,
3.2281720481978504,
1.9768435800000002
],
[
0,
0,
3.9536871599999994
]
] | [
22,
4,
27,
27
] | [
1,
1,
1
] | -0.43456 | 0 | 0 | 225 | 225 | [
"Ti",
"Be",
"Co"
] |
mp-1072823 | mp-1072823 | LuCuSn | # generated using pymatgen
data_LuCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49307021
_cell_length_b 4.49307021
_cell_length_c 7.15563800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000305
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49307021
_cell_length_b 4.49307021
_cell_length_c 7.15563800
_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,
3.577819
],
[
0,
0,
0
],
[
2.2465350014330823,
1.297037667547156,
5.366728500000001
],
[
5.576761264387684e-17,
2.5940753350943124,
1.7889095000000006
],
[
2.2465350014330823,
1.297037667547156,
1.7889095000000008
],
[
5.576... | [
[
4.4930700028661645,
0,
1.2727831435546788e-15
],
[
-2.2465350014330823,
3.891113002641468,
2.751212025510413e-16
],
[
0,
0,
7.155638
]
] | [
71,
71,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.50113 | 0 | 0.061647 | 194 | 194 | [
"Cu",
"Lu",
"Sn"
] |
mp-1006223 | mp-1006223 | GdB12 | # generated using pymatgen
data_GdB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31518025
_cell_length_b 5.31518025
_cell_length_c 5.31518025
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51680000
_cell_length_b 7.51680000
_cell_length_c 7.51680000
_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
],
[
3.068720748128882,
2.1699132505697873,
3.5221945507267503
],
[
3.0687207481288823,
2.169913250569788,
7.108165949273249
],
[
3.586311136193162,
3.633879943678705,
6.211673099636624
],
[
1.5159495839360422,
2.169913250569788,
... | [
[
4.603081122193324,
0,
2.6575901249999996
],
[
1.53436037406444,
4.339826501139576,
2.657590125
],
[
0,
0,
5.315180249999999
]
] | [
64,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.241538 | 0 | 0.004334 | 225 | 225 | [
"B",
"Gd"
] |
mp-11841 | mp-11841 | CeAg | # generated using pymatgen
data_CeAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20302200
_cell_length_b 3.20302200
_cell_length_c 4.63880300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20302200
_cell_length_b 3.20302200
_cell_length_c 4.63880300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
1.601511,
1.601511,
2.3194015
],
[
0,
0,
0
]
] | [
[
3.203022,
0,
1.9612853199492768e-16
],
[
-1.9612853199492768e-16,
3.203022,
1.9612853199492768e-16
],
[
0,
0,
4.638803
]
] | [
58,
47
] | [
1,
1,
1
] | -0.070316 | 0 | 0.068455 | 123 | 123 | [
"Ce",
"Ag"
] |
mp-16334 | mp-16334 | Fe3PdN | # generated using pymatgen
data_Fe3PdN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86622700
_cell_length_b 3.86622700
_cell_length_c 3.86622700
_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_Fe3PdN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86622700
_cell_length_b 3.86622700
_cell_length_c 3.86622700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9331135,
0,
1.9331135000000002
],
[
-1.1836906300817683e-16,
1.9331135,
1.9331135000000002
],
[
1.9331134999999997,
1.9331135,
2.3673812601635367e-16
],
[
0,
0,
0
],
[
1.9331134999999997,
1.9331135,
1.9331135000000002
]
] | [
[
3.866227,
0,
2.3673812601635367e-16
],
[
-2.3673812601635367e-16,
3.866227,
2.3673812601635367e-16
],
[
0,
0,
3.866227
]
] | [
26,
26,
26,
46,
7
] | [
1,
1,
1
] | -0.197722 | 0 | 0 | 221 | 221 | [
"Fe",
"Pd",
"N"
] |
mp-972199 | mp-972199 | CsTbS2 | # generated using pymatgen
data_CsTbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11950253
_cell_length_b 4.11950253
_cell_length_c 16.08495800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000858
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsTbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11950253
_cell_length_b 4.11950253
_cell_length_c 16.08495800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0597509978777446,
1.1891979987191195,
12.0637185
],
[
9.710382124868957e-16,
2.3783959974382394,
4.021239500000001
],
[
0,
0,
0
],
[
0,
0,
8.042479
],
[
2.0597509978777446,
1.1891979987191195,
6.567584861148
],
[
9.7103821248689... | [
[
4.1195019957554875,
0,
1.1669599397945599e-15
],
[
-2.0597509978777437,
3.5675939961573597,
2.522467793721962e-16
],
[
0,
0,
16.084958
]
] | [
55,
55,
65,
65,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.071138 | 2.2587 | 0 | 194 | 194 | [
"Cs",
"S",
"Tb"
] |
mp-1226148 | mp-1226148 | Eu3YMn4O12 | # generated using pymatgen
data_Eu3YMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71702500
_cell_length_b 5.42149300
_cell_length_c 5.63637568
_cell_angle_alpha 89.43228593
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu3YMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42149300
_cell_length_b 7.71702500
_cell_length_c 5.63637568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.56771407
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.305086265665028,
5.342452604390346,
7.7170250000000005
],
[
2.6239682409987983,
3.1024639629016626,
3.8585125000000002
],
[
0.06935902416606399,
0.30566255697484823,
3.8585125
],
[
2.7622818280329,
2.4551523568478153,
3.209727211082442e-16
],
[
... | [
[
5.421493,
0,
3.3197070245248905e-16
],
[
-0.05584700034916345,
5.636098998300817,
3.4512847176519937e-16
],
[
0,
0,
7.717025
]
] | [
63,
63,
63,
39,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.735539 | 0 | 0.012452 | 6 | 6 | [
"Eu",
"Mn",
"O",
"Y"
] |
mp-1181845 | mp-1181845 | Cu3(IN)4 | # generated using pymatgen
data_Cu3(IN)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41375654
_cell_length_b 8.59198769
_cell_length_c 8.86972666
_cell_angle_alpha 127.14618565
_cell_angle_beta 113.17003582
_cell_angle_gamma 88.15711316
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cu3(IN)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41375654
_cell_length_b 7.76988217
_cell_length_c 8.66265983
_cell_angle_alpha 62.77227075
_cell_angle_beta 70.27385014
_cell_angle_gamma 65.67771353
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.293680117398157,
0.23195407931436351,
4.134733466366925
],
[
8.207831003894762,
6.010418473416229,
8.105769783752802
],
[
7.955975133452693,
3.121186276365296,
6.223381294399061
],
[
6.343485988297192,
4.260400540120972,
7.7184799138200075
],
[
... | [
[
6.410439145612468,
0,
0.20625933867839666
],
[
3.091071975680451,
6.242372552730592,
3.4422562214413306
],
[
0,
0,
8.59198769
]
] | [
29,
29,
29,
53,
53,
53,
53,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.295659 | 0.0636 | 0.011351 | 2 | 2 | [
"Cu",
"I",
"N"
] |
mp-774922 | mp-774922 | Ti3TeO8 | # generated using pymatgen
data_Ti3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49925000
_cell_length_b 5.50075156
_cell_length_c 7.34273280
_cell_angle_alpha 85.62590334
_cell_angle_beta 85.97377319
_cell_angle_gamma 77.88372903
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49925000
_cell_length_b 5.50075156
_cell_length_c 7.34273280
_cell_angle_alpha 85.62590334
_cell_angle_beta 85.97377319
_cell_angle_gamma 77.88372903
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.984331160282835,
5.328323895396463,
7.276184562364248
],
[
3.8975337484127497,
2.7152149361923135,
3.1490911658943213
],
[
2.2510309116559486,
0.09154810195605936,
4.705225283786893
],
[
1.3836682404348442,
2.1772195471644205,
1.0914238213282976
],
... | [
[
5.485677934208741,
0,
0.3861193657864495
],
[
1.12791398349345,
5.36750128729241,
0.4195327181480796
],
[
0,
0,
7.3427328
]
] | [
22,
22,
22,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.926664 | 3.1522 | 0.073424 | 1 | 1 | [
"Ti",
"Te",
"O"
] |
mp-1186472 | mp-1186472 | Pm2MgRu | # generated using pymatgen
data_Pm2MgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16085278
_cell_length_b 5.16085278
_cell_length_c 5.16085278
_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_Pm2MgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29854799
_cell_length_b 7.29854799
_cell_length_c 7.29854799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.469429612671542,
3.1603639871560127,
7.741279169999999
],
[
1.489809870890514,
1.053454662385338,
2.58042639
],
[
2.979619741781028,
2.106909324770675,
5.160852779999999
],
[
0,
0,
0
]
] | [
[
4.469429612671543,
0,
2.5804263899999995
],
[
1.4898098708905134,
4.21381864954135,
2.5804263899999995
],
[
0,
0,
5.16085278
]
] | [
61,
61,
12,
44
] | [
1,
1,
1
] | -0.096676 | 0 | 0 | 225 | 225 | [
"Mg",
"Pm",
"Ru"
] |
mp-1112642 | mp-1112642 | CsInBr3 | # generated using pymatgen
data_CsInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25491023
_cell_length_b 8.25491023
_cell_length_c 8.25491023
_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_CsInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.67420600
_cell_length_b 11.67420600
_cell_length_c 11.67420600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3829873217133475,
1.6850264946650775,
4.127455114999997
],
[
7.148961965140043,
5.055079483995233,
12.382365345
],
[
4.765974643426696,
3.3700529893301563,
8.254910229999998
],
[
0,
0,
0
],
[
3.5009515257712334,
5.159065839034003,
6.063... | [
[
7.148961965140044,
0,
4.127455114999999
],
[
2.3829873217133466,
6.74010597866031,
4.127455114999999
],
[
0,
0,
8.25491023
]
] | [
55,
55,
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.550294 | 1.4038 | 0 | 225 | 225 | [
"Br",
"Cs",
"In"
] |
mp-1103936 | mp-1103936 | Er(MnSn)6 | # generated using pymatgen
data_Er(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45388032
_cell_length_b 5.45388032
_cell_length_c 9.00283000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000390
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45388032
_cell_length_b 5.45388032
_cell_length_c 9.00283000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.7269399992510217,
1.844145048485441e-16,
2.238175560640001
],
[
1.3634699996255102,
2.3615994995642318,
2.238175560640001
],
[
4.090409998876533,
2.3615994995642318,
2.238175560640002
],
[
2.7269399992510217,
1.844145048485441e... | [
[
5.453879998502044,
0,
1.5449584637308818e-15
],
[
-2.726939999251023,
4.7231989991284635,
3.3395385384103704e-16
],
[
0,
0,
9.00283
]
] | [
68,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.136715 | 0 | 0 | 191 | 191 | [
"Er",
"Mn",
"Sn"
] |
mp-1222129 | mp-1222129 | Mg2ZnP2 | # generated using pymatgen
data_Mg2ZnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04345942
_cell_length_b 4.04346000
_cell_length_c 6.55278500
_cell_angle_alpha 89.99774932
_cell_angle_beta 89.99775411
_cell_angle_gamma 60.00087630
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2ZnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04348634
_cell_length_b 4.04348634
_cell_length_c 6.55278500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.043424096844326,
2.334512997713729,
4.1621867352913755
],
[
6.065105819585763,
3.50175198772311,
6.523293709970411
],
[
2.021712048422163,
1.1672564988568646,
2.3647503247256876
],
[
2.021712048422163,
1.1672564988568646,
5.031838664285688
],
[
... | [
[
4.043459996880353,
0,
0.00015883429159721535
],
[
2.021676148386136,
3.501769496570593,
0.0001584962304663296
],
[
0,
0,
6.552785
]
] | [
12,
12,
30,
15,
15
] | [
1,
1,
1
] | -0.510127 | 0.9775 | 0 | 156 | 156 | [
"Mg",
"P",
"Zn"
] |
mp-997571 | mp-997571 | H6CIN | # generated using pymatgen
data_H6CIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17999100
_cell_length_b 5.18384300
_cell_length_c 9.17215341
_cell_angle_alpha 89.87913857
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_H6CIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18384300
_cell_length_b 5.17999100
_cell_length_c 9.17215341
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.12086143
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.2949977499999998,
4.853103019167149,
1.4975203155010084
],
[
2.13058209821,
3.3943469252676275,
1.5026155559153391
],
[
0.45941340178999984,
3.3943469252676275,
1.5026155559153391
],
[
2.1923534908849995,
4.405525826496874,
3.705781051723967
],
[
... | [
[
5.179991,
0,
3.171829698881049e-16
],
[
-3.1741813065346105e-16,
5.183831466745512,
0.010934945270976678
],
[
0,
0,
9.17215341
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
53,
53,
7,
7
] | [
1,
1,
1
] | -0.395671 | 3.9223 | 0.058181 | 11 | 11 | [
"C",
"H",
"I",
"N"
] |
mp-1225161 | mp-1225161 | EuTe2Pb | # generated using pymatgen
data_EuTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66646100
_cell_length_b 4.66646100
_cell_length_c 6.55660300
_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_EuTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66646100
_cell_length_b 4.66646100
_cell_length_c 6.55660300
_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
],
[
0,
0,
3.2783015
],
[
2.3332305,
2.3332305,
2.8573832634979785e-16
],
[
2.3332305,
2.3332305,
3.2783015000000004
]
] | [
[
4.666461,
0,
2.8573832634979785e-16
],
[
-2.8573832634979785e-16,
4.666461,
2.8573832634979785e-16
],
[
0,
0,
6.556603
]
] | [
63,
52,
52,
82
] | [
1,
1,
1
] | -1.254326 | 0 | 0 | 123 | 123 | [
"Eu",
"Pb",
"Te"
] |
mp-1184497 | mp-1184497 | GdDyRh2 | # generated using pymatgen
data_GdDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87339408
_cell_length_b 4.87339408
_cell_length_c 4.87339408
_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_GdDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89202000
_cell_length_b 6.89202000
_cell_length_c 6.89202000
_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
],
[
2.81365538395513,
1.9895548019167109,
4.873394080000001
],
[
1.4068276919775646,
0.9947774009583557,
2.4366970400000003
],
[
4.220483075932695,
2.9843322028750654,
7.31009112
]
] | [
[
4.220483075932694,
0,
2.43669704
],
[
1.4068276919775644,
3.979109603833421,
2.4366970400000003
],
[
0,
0,
4.87339408
]
] | [
64,
66,
45,
45
] | [
1,
1,
1
] | -0.833182 | 0 | 0.01012 | 225 | 225 | [
"Dy",
"Gd",
"Rh"
] |
mp-1211917 | mp-1211917 | K3AsF6 | # generated using pymatgen
data_K3AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78363867
_cell_length_b 8.44207653
_cell_length_c 6.77240044
_cell_angle_alpha 128.18659077
_cell_angle_beta 76.87918533
_cell_angle_gamma 111.45344535
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63564026
_cell_length_b 10.63564026
_cell_length_c 8.68305418
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.9713962736813417,
3.1568149684678586,
-0.7715872832124174
],
[
6.594136514027283,
1.597442963687291e-17,
1.8638109057512187
],
[
3.2970682570136414,
0,
-0.7718114008752895
],
[
0,
0,
0
],
[
1.0553624290962922,
1.4193229507129606,
5.726... | [
[
6.594136514027283,
0,
-1.543622801750579
],
[
-1.9427925473626837,
6.313629936935717,
-1.5431745664248349
],
[
0,
0,
6.8148674150035955
]
] | [
19,
19,
19,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.730464 | 4.2274 | 0.053011 | 166 | 166 | [
"As",
"F",
"K"
] |
mp-1080561 | mp-1080561 | CaGa2Ni | # generated using pymatgen
data_CaGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57604335
_cell_length_b 5.57604335
_cell_length_c 6.98170400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.09729575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07844200
_cell_length_b 10.37956399
_cell_length_c 6.98170400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.548362729536426e-16,
4.600378454303073,
1.7454260000000008
],
[
2.0392209982952996,
0.5894035412330354,
5.236278
],
[
-3.4347756533364537e-16,
1.6870009150329586,
0.39324447780000077
],
[
2.0392209982953,
3.5027810805031496,
6.588459522200001
],
[
... | [
[
4.078441996590599,
0,
1.1553285886742564e-15
],
[
-2.0392209982952987,
5.189781995536108,
3.4143418202421925e-16
],
[
0,
0,
6.981704
]
] | [
20,
20,
31,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | -0.505523 | 0 | 0 | 63 | 63 | [
"Ca",
"Ga",
"Ni"
] |
mp-567748 | mp-567748 | Zr2Al3C4 | # generated using pymatgen
data_Zr2Al3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36286430
_cell_length_b 3.36286430
_cell_length_c 22.32051700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000590
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr2Al3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36286430
_cell_length_b 3.36286430
_cell_length_c 22.32051700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.681432000052453,
0.9707753332840086,
21.010235690549
],
[
9.759363687171396e-17,
1.9415506665680173,
1.3102813094510017
],
[
1.681432000052453,
0.9707753332840086,
12.470539809451
],
[
9.759363687171396e-17,
1.9415506665680173,
9.849977190549001
],
... | [
[
3.3628640001049055,
0,
9.52621840004721e-16
],
[
-1.6814320000524525,
2.9123259998520257,
2.0591605004809522e-16
],
[
0,
0,
22.320517
]
] | [
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.454898 | 0 | 0 | 194 | 194 | [
"Al",
"C",
"Zr"
] |
mp-1303634 | mp-1303634 | ZnCrPO5 | # generated using pymatgen
data_ZnCrPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44053060
_cell_length_b 5.44425335
_cell_length_c 7.25496745
_cell_angle_alpha 71.54497164
_cell_angle_beta 108.44064741
_cell_angle_gamma 84.42991844
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnCrPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31363904
_cell_length_b 8.06158914
_cell_length_c 7.25496745
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.09629945
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4693513167034005,
0.9296829057802439,
4.762468644323809
],
[
2.6715900371095076,
4.126894802744126,
-0.5916918722118785
],
[
-0.5381901420427477,
2.4958393650112365,
-0.7636166384623618
],
[
-0.5375635216503251,
2.49369286152973,
2.8644515130006534
]... | [
[
5.161169373118248,
0,
-1.7209601713934415
],
[
-1.1317080985294408,
5.0387405669174825,
-1.7234340190471997
],
[
0,
0,
7.25496745
]
] | [
30,
30,
24,
24,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.380466 | 1.8466 | 0.055601 | 9 | 9 | [
"Cr",
"O",
"P",
"Zn"
] |
mp-1223501 | mp-1223501 | KLaNb2O7 | # generated using pymatgen
data_KLaNb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93270200
_cell_length_b 3.94580000
_cell_length_c 11.35639878
_cell_angle_alpha 79.99548118
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KLaNb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94580000
_cell_length_b 22.36742800
_cell_length_c 3.93270200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.932702,
2.9758275333033364,
5.512566520727929
],
[
3.932702,
0.003986831190538177,
0.02261137657371253
],
[
1.9663509999999997,
2.344688063878765,
1.934858114112253
],
[
1.966351,
1.5456198452043863,
8.761604897467048
],
[
1.9663509999999997,
... | [
[
3.932702,
0,
2.408085458150197e-16
],
[
-2.3793664991391554e-16,
3.885800380641607,
-0.6854874483209343
],
[
0,
0,
11.356398780170293
]
] | [
19,
57,
41,
41,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.192686 | 1.4939 | 0.0463 | 38 | 38 | [
"K",
"La",
"Nb",
"O"
] |
mp-3654 | mp-3654 | RbCaF3 | # generated using pymatgen
data_RbCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51713700
_cell_length_b 4.51713700
_cell_length_c 4.51713700
_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_RbCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51713700
_cell_length_b 4.51713700
_cell_length_c 4.51713700
_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
],
[
2.2585685,
2.2585685,
2.2585685000000004
],
[
2.2585685,
0,
2.2585685
],
[
2.2585685,
2.2585685,
2.765948684180039e-16
],
[
-1.3829743420900194e-16,
2.2585685,
2.2585685
]
] | [
[
4.517137,
0,
2.765948684180039e-16
],
[
-2.765948684180039e-16,
4.517137,
2.765948684180039e-16
],
[
0,
0,
4.517137
]
] | [
37,
20,
9,
9,
9
] | [
1,
1,
1
] | -3.718474 | 6.7098 | 0 | 221 | 221 | [
"Rb",
"Ca",
"F"
] |
mp-1518369 | mp-1518369 | NaLaHf2O6 | # generated using pymatgen
data_NaLaHf2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80805969
_cell_length_b 5.80805969
_cell_length_c 5.80805969
_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_NaLaHf2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21383678
_cell_length_b 8.21383678
_cell_length_c 8.21383678
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.3532848254909142,
2.3711304393545753,
5.80805969
],
[
0,
0,
0
],
[
5.029927238236372,
3.5566956590318624,
8.712089535
],
[
1.6766424127454558,
1.1855652196772883,
2.9040298449999997
],
[
3.3532848254909147,
2.3711304393545745,
2.9040298... | [
[
5.029927238236373,
0,
2.904029845000001
],
[
1.6766424127454576,
4.742260878709149,
2.9040298450000006
],
[
0,
0,
5.80805969
]
] | [
11,
57,
72,
72,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.59451 | 2.5748 | 0.0549 | 225 | 225 | [
"Hf",
"La",
"Na",
"O"
] |
mp-555313 | mp-555313 | ScBiO3 | # generated using pymatgen
data_ScBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79571283
_cell_length_b 5.79571283
_cell_length_c 10.14954145
_cell_angle_alpha 73.78835563
_cell_angle_beta 73.78835563
_cell_angle_gamma 61.12742951
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98096200
_cell_length_b 5.89419600
_cell_length_c 10.14954145
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.91917105
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.843191324789779,
0.07014874625983013,
5.924160558803908
],
[
3.2838990953581977,
3.7972471333378066,
4.187811890170831
],
[
1.3116032936911388,
2.5235598974346223,
0.8493898338039083
],
[
4.853619904469746,
1.2827520738910003,
9.262582615170832
],
... | [
[
5.565257702289146,
0,
1.6180834079051567
],
[
2.443969496272242,
4.999910638619401,
1.6180834079051567
],
[
0,
0,
10.14954145
]
] | [
21,
21,
21,
21,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.771496 | 2.839 | 0.033734 | 9 | 9 | [
"Bi",
"O",
"Sc"
] |
mp-584116 | mp-584116 | Bi3(PO5)2 | # generated using pymatgen
data_Bi3(PO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56587200
_cell_length_b 6.79401323
_cell_length_c 7.06478486
_cell_angle_alpha 108.07744304
_cell_angle_beta 109.24430918
_cell_angle_gamma 96.64269130
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Bi3(PO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56587200
_cell_length_b 6.79401323
_cell_length_c 7.06478486
_cell_angle_alpha 108.07744304
_cell_angle_beta 109.24430918
_cell_angle_gamma 96.64269130
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8673897761900715,
5.157879627162921,
-1.0999103435155066
],
[
0.46442004566550443,
3.6964690174714203,
3.0396948631485006
],
[
-1.4692879308924471,
6.250864445689858,
4.869628876692725
],
[
2.6237805574251873,
2.435980907896517,
0.41533671812549344
]... | [
[
5.254860878481686,
0,
-1.8344940087628179
],
[
-1.5684080899615145,
6.265318535551375,
-2.108197211086917
],
[
0,
0,
7.06478486
]
] | [
83,
83,
83,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.143914 | 0 | 0.077872 | 1 | 1 | [
"Bi",
"O",
"P"
] |
mp-973143 | mp-973143 | ScZn3 | # generated using pymatgen
data_ScZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51611565
_cell_length_b 4.51611565
_cell_length_c 4.51611565
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_ScZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38675200
_cell_length_b 6.38675200
_cell_length_c 6.38675200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
3.9110708793284723,
2.7655447404743967,
6.7741734749999996
],
[
1.3036902931094922,
0.9218482468247976,
2.2580578250000003
],
[
2.6073805862189814,
1.8436964936495972,
4.51611565
]
] | [
[
3.911070879328473,
0,
2.258057825
],
[
1.30369029310949,
3.6873929872991953,
2.2580578250000003
],
[
0,
0,
4.51611565
]
] | [
21,
30,
30,
30
] | [
1,
1,
1
] | -0.295495 | 0 | 0.017638 | 225 | 225 | [
"Sc",
"Zn"
] |
mp-1173387 | mp-1173387 | PbWO4 | # generated using pymatgen
data_PbWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57870700
_cell_length_b 5.61591112
_cell_length_c 7.21995131
_cell_angle_alpha 112.83771254
_cell_angle_beta 112.56008230
_cell_angle_gamma 89.98798157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PbWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57870700
_cell_length_b 5.61591112
_cell_length_c 7.21995131
_cell_angle_alpha 112.83771254
_cell_angle_beta 112.56008230
_cell_angle_gamma 89.98798157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3097118666457876,
1.941967520721343,
6.519068264847639
],
[
3.9378516048718697,
3.154097056894811,
5.020825557574063
],
[
1.8404584608356136,
0.6342511012655294,
2.8957193361650924
],
[
2.4071050106820437,
4.461813476350625,
8.64417448625661
],
[
... | [
[
5.151811675459773,
0,
2.1402822833554835
],
[
-0.9042482039421157,
5.096064577616154,
2.1796602290662186
],
[
0,
0,
7.21995131
]
] | [
82,
82,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.002455 | 3.6071 | 0.051686 | 2 | 2 | [
"O",
"Pb",
"W"
] |
mp-1066791 | mp-1066791 | TmTlS2 | # generated using pymatgen
data_TmTlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86553930
_cell_length_b 7.86553930
_cell_length_c 7.86553974
_cell_angle_alpha 29.33566455
_cell_angle_beta 29.33566455
_cell_angle_gamma 29.33565936
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmTlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98334240
_cell_length_b 3.98334240
_cell_length_c 22.56544579
_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
],
[
2.8241429795890705,
1.705029129803025,
4.941411827236252
],
[
4.131913220861423,
2.494573558882653,
7.810601746606251
],
[
1.5163727383167187,
0.9154847007233978,
2.0722219078662567
]
] | [
[
3.8535258240440156,
0,
1.0086419572362537
],
[
1.7947601351341258,
3.4100582596060502,
1.0086419572362537
],
[
0,
0,
7.86553974
]
] | [
69,
81,
16,
16
] | [
1,
1,
1
] | -1.735875 | 1.4831 | 0 | 166 | 166 | [
"S",
"Tl",
"Tm"
] |
mp-1216338 | mp-1216338 | VFeAs2 | # generated using pymatgen
data_VFeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34988100
_cell_length_b 5.59832500
_cell_length_c 6.19221600
_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_VFeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34988100
_cell_length_b 5.59832500
_cell_length_c 6.19221600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8374702499999997,
2.81767056245,
1.8542900422800004
],
[
0.83747025,
0.018508062449999998,
1.2418179577200001
],
[
2.51241075,
2.76043328765,
4.2574519185840005
],
[
2.5124107499999995,
5.55959578765,
5.030872081416001
],
[
2.51241075,
1.71... | [
[
3.349881,
0,
2.0512105220872672e-16
],
[
-3.427985395918303e-16,
5.598325,
3.427985395918303e-16
],
[
0,
0,
6.192216
]
] | [
23,
23,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.32204 | 0 | 0.028668 | 26 | 26 | [
"As",
"Fe",
"V"
] |
mp-862676 | mp-862676 | LiHoIn2 | # generated using pymatgen
data_LiHoIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13599798
_cell_length_b 5.13599798
_cell_length_c 5.13599798
_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_LiHoIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26339800
_cell_length_b 7.26339800
_cell_length_c 7.26339800
_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
],
[
2.9652698163103746,
2.0967623951608534,
5.135997979999999
],
[
4.447904724465562,
3.145143592741281,
7.703996969999999
],
[
1.482634908155187,
1.048381197580427,
2.5679989899999995
]
] | [
[
4.447904724465562,
0,
2.5679989899999995
],
[
1.4826349081551862,
4.193524790321708,
2.567998989999999
],
[
0,
0,
5.135997979999999
]
] | [
3,
67,
49,
49
] | [
1,
1,
1
] | -0.370496 | 0 | 0.009027 | 225 | 225 | [
"Ho",
"In",
"Li"
] |
mp-1212373 | mp-1212373 | Ho2OsC2 | # generated using pymatgen
data_Ho2OsC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10478900
_cell_length_b 6.42140700
_cell_length_c 9.78135900
_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_Ho2OsC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10478900
_cell_length_b 6.42140700
_cell_length_c 9.78135900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2761972499999998,
4.399299514293,
5.405394173298
],
[
3.82859175,
2.022107485707,
4.375964826702001
],
[
3.8285917499999997,
5.232810985707,
0.5147146732980006
],
[
1.27619725,
1.188596014293,
9.266644326702
],
[
1.2761972499999998,
3.36183... | [
[
5.104789,
0,
3.1257817545863094e-16
],
[
-3.931977764286204e-16,
6.421407,
3.931977764286204e-16
],
[
0,
0,
9.781359
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
76,
76,
76,
76,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.397044 | 0 | 0 | 62 | 62 | [
"C",
"Ho",
"Os"
] |
mp-754945 | mp-754945 | Li2MnNiO4 | # generated using pymatgen
data_Li2MnNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91515000
_cell_length_b 5.07306000
_cell_length_c 5.11849033
_cell_angle_alpha 70.32322881
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2MnNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07306000
_cell_length_b 2.91515000
_cell_length_c 5.11849033
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.67677119
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.457575,
0,
2.559245165
],
[
-1.462482232804394e-16,
2.3884147393724153,
1.705161168165617
],
[
1.4575749999999998,
2.3884147393724153,
4.264406333165617
],
[
2.91515,
3.4640946392025276,
0.1103955768470584
],
[
1.45... | [
[
2.91515,
0,
1.7850145582672034e-16
],
[
-2.924964465608788e-16,
4.776829478744831,
-1.7081679936687666
],
[
0,
0,
5.11849033
]
] | [
3,
3,
25,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.900871 | 0.1841 | 0.038735 | 10 | 10 | [
"Li",
"Mn",
"Ni",
"O"
] |
mp-1190055 | mp-1190055 | Gd2AlGe6 | # generated using pymatgen
data_Gd2AlGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02315991
_cell_length_b 6.02315991
_cell_length_c 10.57716845
_cell_angle_alpha 81.93524221
_cell_angle_beta 81.93524221
_cell_angle_gamma 91.76155434
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Gd2AlGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38608999
_cell_length_b 8.64796599
_cell_length_c 10.57716845
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.62614070
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7617467106887876,
3.9653216986020743,
6.297372676534855
],
[
3.9208931920770986,
0.9646920757283561,
6.297372676534855
],
[
4.895111688774218,
1.9903764562606618,
2.589790472588717
],
[
1.7359652073859062,
4.99100607913438,
2.589790472588717
],
[
... | [
[
5.963591688083919,
0,
-0.8450026504382141
],
[
-0.3067332886209131,
5.955698154862737,
-0.8450026504382141
],
[
0,
0,
10.57716845
]
] | [
64,
64,
64,
64,
13,
13,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.424097 | 0 | 0 | 12 | 12 | [
"Al",
"Gd",
"Ge"
] |
mp-1078543 | mp-1078543 | YbAlCu | # generated using pymatgen
data_YbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09087175
_cell_length_b 7.09087175
_cell_length_c 3.98198400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999768
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09087175
_cell_length_b 7.09087175
_cell_length_c 3.98198400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9909920000000014,
3.583753366160391,
2.0690807771792055
],
[
1.9909920000000025,
6.140875214037922,
-0.5927262182365978
],
[
1.990992000000001,
2.5571218478775313,
-1.4763550562508028
],
[
5.527215718617701e-16,
1.4436767766938172,
0.8335070977045373
... | [
[
3.981984,
0,
2.438261979927987e-16
],
[
2.351076262848192e-15,
6.140875214037922,
-3.5454361236540977
],
[
0,
0,
7.090871750000001
]
] | [
70,
70,
70,
13,
13,
13,
29,
29,
29
] | [
1,
1,
1
] | -0.340468 | 0 | 0 | 189 | 189 | [
"Al",
"Cu",
"Yb"
] |
mp-975605 | mp-975605 | Pr6IrCl11 | # generated using pymatgen
data_Pr6IrCl11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30206467
_cell_length_b 8.30206467
_cell_length_c 7.41165121
_cell_angle_alpha 87.11721368
_cell_angle_beta 87.11721368
_cell_angle_gamma 101.70455166
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr6IrCl11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48255201
_cell_length_b 12.87684801
_cell_length_c 7.41165121
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.56918461
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.678117914799756,
0.1375787611794818,
5.761631113941419
],
[
1.6787463664517899,
1.586821228185308,
1.2047609746412344
],
[
5.568621922935012,
2.3719272974521064,
7.381133324137926
],
[
1.3307755151446403,
5.741941609099074,
-1.1360210520169323
],
[... | [
[
7.402271854488059,
0,
-0.3727533379439661
],
[
-0.5028744164084058,
8.11386890655118,
-1.6841990599350403
],
[
0,
0,
8.30206467
]
] | [
59,
59,
59,
59,
59,
59,
77,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.371524 | 0.7085 | 0 | 12 | 12 | [
"Cl",
"Ir",
"Pr"
] |
mp-20438 | mp-20438 | PuTe | # generated using pymatgen
data_PuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80436400
_cell_length_b 3.80436400
_cell_length_c 3.80436400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80436400
_cell_length_b 3.80436400
_cell_length_c 3.80436400
_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
],
[
1.9021819999999998,
1.902182,
1.9021820000000003
]
] | [
[
3.804364,
0,
2.3295010976957107e-16
],
[
-2.3295010976957107e-16,
3.804364,
2.3295010976957107e-16
],
[
0,
0,
3.804364
]
] | [
94,
52
] | [
1,
1,
1
] | -1.260748 | 0 | 0.077507 | 221 | 221 | [
"Pu",
"Te"
] |
mp-1097778 | mp-1097778 | Sr2Ti2O5 | # generated using pymatgen
data_Sr2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80536157
_cell_length_b 8.80536157
_cell_length_c 8.80536157
_cell_angle_alpha 142.75388866
_cell_angle_beta 142.73109130
_cell_angle_gamma 53.71193532
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62382000
_cell_length_b 5.62714000
_cell_length_c 15.71131801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.426893253452117,
4.680854678510313,
4.234290390305195
],
[
0.3094884754098344,
3.442888583013471,
0.9184037225413174
],
[
4.392219313242864,
2.0447281363341396,
4.228510836463692
],
[
3.277918977326821,
0.7797124572816976,
0.9218189566313351
],
[
... | [
[
5.329356702518122,
0,
-1.79591440807931
],
[
-0.605911361698675,
5.297607433529218,
-1.7980354557761926
],
[
0,
0,
8.80536157
]
] | [
38,
38,
38,
38,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.271177 | 0 | 0.059886 | 44 | 44 | [
"O",
"Sr",
"Ti"
] |
mp-23245 | mp-23245 | ErBi | # generated using pymatgen
data_ErBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44811743
_cell_length_b 4.44811743
_cell_length_c 4.44811743
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29058800
_cell_length_b 6.29058800
_cell_length_c 6.29058800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | [
[
2.5681217955975653,
1.815936336580013,
4.44811743
],
[
0,
0,
0
]
] | [
[
3.8521826933963497,
0,
2.2240587149999995
],
[
1.2840608977987824,
3.631872673160024,
2.2240587149999995
],
[
0,
0,
4.44811743
]
] | [
68,
83
] | [
1,
1,
1
] | -0.803348 | 0 | 0 | 225 | 225 | [
"Er",
"Bi"
] |
mp-16116 | mp-16116 | RbSm2CuSe4 | # generated using pymatgen
data_RbSm2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57440201
_cell_length_b 7.57440201
_cell_length_c 14.60538900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.76005992
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_RbSm2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20605800
_cell_length_b 14.55319000
_cell_length_c 14.60538900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.1685973688640978e-16,
1.5868943913328377,
3.6513472500000006
],
[
2.103029000951253,
5.689700611156307,
10.954041750000002
],
[
2.1030290009512536,
1.9562398004691817,
13.682196966699003
],
[
-2.851990010149995e-16,
5.320355202019964,
0.923192033301001... | [
[
4.206058001902507,
0,
1.1914792607771098e-15
],
[
-2.103029000951254,
7.276595002489145,
4.63798358850089e-16
],
[
0,
0,
14.605389
]
] | [
37,
37,
62,
62,
62,
62,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.737498 | 0.9671 | 0 | 63 | 63 | [
"Cu",
"Rb",
"Se",
"Sm"
] |
mp-850288 | mp-850288 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69059000
_cell_length_b 5.61887750
_cell_length_c 7.71569734
_cell_angle_alpha 85.51944661
_cell_angle_beta 88.66446225
_cell_angle_gamma 88.59657702
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69059000
_cell_length_b 5.61887750
_cell_length_c 7.71569734
_cell_angle_alpha 85.51944661
_cell_angle_beta 88.66446225
_cell_angle_gamma 88.59657702
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.422467961777689,
4.653532961884171,
5.61715931997065
],
[
2.379539752977453,
2.7781359371812577,
7.885033160606463
],
[
2.5051519712871526,
0.9294017326619066,
2.7834460626503748
],
[
0.0742837198707769,
1.9041655412504777,
5.324904826281732
],
[
... | [
[
4.689315778627445,
0,
0.10932555243712938
],
[
0.12742080355596683,
5.600256287242519,
0.43895081276612763
],
[
0,
0,
7.71569734
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.679764 | 0.5146 | 0.049017 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1218044 | mp-1218044 | Ta3Ru2 | # generated using pymatgen
data_Ta3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22275800
_cell_length_b 3.22275800
_cell_length_c 15.91354800
_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_Ta3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22275800
_cell_length_b 3.22275800
_cell_length_c 15.91354800
_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,
14.271540376716
],
[
0,
0,
1.642007623284
],
[
0,
0,
4.834997375292001
],
[
0,
0,
7.956774
],
[
0,
0,
11.078550624708
],
[
1.611379,
1.611379,
1.9733701345632628e-16
],
[
1.611379,
1.611379,
3.3093018... | [
[
3.222758,
0,
1.9733701345632628e-16
],
[
-1.9733701345632628e-16,
3.222758,
1.9733701345632628e-16
],
[
0,
0,
15.913548
]
] | [
73,
73,
73,
73,
73,
73,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.283846 | 0 | 0 | 123 | 123 | [
"Ru",
"Ta"
] |
mp-979715 | mp-979715 | YHoAl2 | # generated using pymatgen
data_YHoAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08154934
_cell_length_b 5.08154934
_cell_length_c 5.08154934
_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_YHoAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18639599
_cell_length_b 7.18639599
_cell_length_c 7.18639599
_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
],
[
2.9338338793493657,
2.074533830962771,
5.081549339999999
],
[
1.466916939674683,
1.037266915481386,
2.5407746700000002
],
[
4.400750819024049,
3.111800746444157,
7.622324009999999
]
] | [
[
4.400750819024048,
0,
2.5407746699999993
],
[
1.4669169396746837,
4.149067661925542,
2.5407746699999993
],
[
0,
0,
5.08154934
]
] | [
39,
67,
13,
13
] | [
1,
1,
1
] | -0.403935 | 0 | 0.014552 | 225 | 225 | [
"Y",
"Ho",
"Al"
] |
mp-11132 | mp-11132 | KPrTe4 | # generated using pymatgen
data_KPrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97049500
_cell_length_b 6.97049500
_cell_length_c 9.02564700
_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_KPrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97049500
_cell_length_b 6.97049500
_cell_length_c 9.02564700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4852475,
3.4852475,
4.2681971951113146e-16
],
[
0,
0,
0
],
[
3.4852475,
3.4852475,
4.5128235
],
[
0,
0,
4.5128235
],
[
2.4843471524549994,
5.969594652454999,
2.5721830359420004
],
[
1.0009003475449998,
2.484347152455,
2.... | [
[
6.970495,
0,
4.2681971951113146e-16
],
[
-4.2681971951113146e-16,
6.970495,
4.2681971951113146e-16
],
[
0,
0,
9.025647
]
] | [
19,
19,
59,
59,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.239426 | 0.1833 | 0.00657 | 125 | 125 | [
"K",
"Pr",
"Te"
] |
mp-7974 | mp-7974 | RbSmO2 | # generated using pymatgen
data_RbSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92147663
_cell_length_b 6.92147663
_cell_length_c 6.92147665
_cell_angle_alpha 30.26642090
_cell_angle_beta 30.26642090
_cell_angle_gamma 30.26642170
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61389795
_cell_length_b 3.61389795
_cell_length_c 19.79850435
_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
],
[
2.552642004290787,
1.5456705332591516,
4.404197288841044
],
[
3.950085869539779,
2.391847866691874,
6.158426960532076
],
[
1.1551981390417958,
0.6994931998264291,
2.6499676171500144
]
] | [
[
3.488573244695728,
0,
0.9434589638410444
],
[
1.6167107638858462,
3.091341066518303,
0.9434589638410443
],
[
0,
0,
6.92147665
]
] | [
37,
62,
8,
8
] | [
1,
1,
1
] | -2.952633 | 0 | 0 | 166 | 166 | [
"Rb",
"Sm",
"O"
] |
mp-20920 | mp-20920 | TbIn3 | # generated using pymatgen
data_TbIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66285400
_cell_length_b 4.66285400
_cell_length_c 4.66285400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66285400
_cell_length_b 4.66285400
_cell_length_c 4.66285400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
2.331427,
2.331427,
2.8551746129957164e-16
],
[
2.331427,
0,
2.331427
],
[
-1.4275873064978582e-16,
2.331427,
2.331427
]
] | [
[
4.662854,
0,
2.8551746129957164e-16
],
[
-2.8551746129957164e-16,
4.662854,
2.8551746129957164e-16
],
[
0,
0,
4.662854
]
] | [
65,
49,
49,
49
] | [
1,
1,
1
] | -0.420219 | 0 | 0 | 221 | 221 | [
"Tb",
"In"
] |
mp-1186379 | mp-1186379 | NdYIn2 | # generated using pymatgen
data_NdYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41419642
_cell_length_b 5.41419642
_cell_length_c 5.41419642
_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_NdYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65683001
_cell_length_b 7.65683001
_cell_length_c 7.65683001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.125887760532508,
2.2103364327005672,
5.41419642
],
[
0,
0,
0
],
[
1.5629438802662554,
1.105168216350282,
2.7070982100000007
],
[
4.688831640798762,
3.315504649050851,
8.121294630000001
]
] | [
[
4.688831640798762,
0,
2.7070982100000003
],
[
1.562943880266254,
4.4206728654011345,
2.7070982100000003
],
[
0,
0,
5.41419642
]
] | [
60,
39,
49,
49
] | [
1,
1,
1
] | -0.489958 | 0 | 0.000817 | 225 | 225 | [
"In",
"Nd",
"Y"
] |
mp-567750 | mp-567750 | ScRu2 | # generated using pymatgen
data_ScRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15600088
_cell_length_b 5.15600088
_cell_length_c 8.62861200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001131
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15600088
_cell_length_b 5.15600088
_cell_length_c 8.62861200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.577999999289291,
1.4884093328197794,
4.898635604640002
],
[
-5.510406944241119e-16,
2.9768186656395597,
3.729976395360001
],
[
-5.510406944241119e-16,
2.9768186656395597,
0.5843296046400017
],
[
2.577999999289291,
1.4884093328197794,
8.044282395360002
... | [
[
5.155999998578582,
0,
1.4605759274109943e-15
],
[
-2.5779999992892915,
4.465227998459338,
3.157139987046468e-16
],
[
0,
0,
8.628612
]
] | [
21,
21,
21,
21,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.390068 | 0 | 0 | 194 | 194 | [
"Sc",
"Ru"
] |
mp-1079954 | mp-1079954 | Er2InNi2 | # generated using pymatgen
data_Er2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31467600
_cell_length_b 7.31467600
_cell_length_c 3.58349000
_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_Er2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31467600
_cell_length_b 7.31467600
_cell_length_c 3.58349000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7917449999999997,
4.926953627996,
1.2696156279960005
],
[
1.7917449999999997,
2.387722372004,
6.045060372004001
],
[
1.791745,
1.269615627996,
2.3877223720040006
],
[
1.7917449999999995,
6.045060372004001,
4.926953627996001
],
[
3.5834899999999... | [
[
3.58349,
0,
2.1942547791382743e-16
],
[
-4.478947275099982e-16,
7.314676,
4.478947275099982e-16
],
[
0,
0,
7.314676
]
] | [
68,
68,
68,
68,
49,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.52341 | 0 | 0.020322 | 127 | 127 | [
"Er",
"In",
"Ni"
] |
mp-541582 | mp-541582 | ReSe2 | # generated using pymatgen
data_ReSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66991000
_cell_length_b 6.79280701
_cell_length_c 7.19998214
_cell_angle_alpha 91.82630115
_cell_angle_beta 104.14796526
_cell_angle_gamma 118.81264141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ReSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66991000
_cell_length_b 6.79280701
_cell_length_c 7.19998214
_cell_angle_alpha 91.82630115
_cell_angle_beta 104.14796526
_cell_angle_gamma 118.81264141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.6692598097077065,
1.852347413860713,
3.360919842928167
],
[
3.7061064305969023,
4.006433776592129,
1.9922733189980024
],
[
2.150089135220659,
1.7042784368343984,
2.720326620233307
],
[
0.8867574856685367,
4.154502753618443,
2.6328665416928616
],
[... | [
[
6.467596507211254,
0,
-1.6303051334056433
],
[
-3.4307498863220576,
5.8587811904528415,
-0.21648384466818799
],
[
0,
0,
7.19998214
]
] | [
75,
75,
75,
75,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.714198 | 1.2358 | 0 | 2 | 2 | [
"Re",
"Se"
] |
mp-1219724 | mp-1219724 | PrCdIn | # generated using pymatgen
data_PrCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96566025
_cell_length_b 4.96566025
_cell_length_c 7.82317600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000339
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96566025
_cell_length_b 4.96566025
_cell_length_c 7.82317600
_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,
5.774661718048001
],
[
0,
0,
2.048514281952
],
[
2.4828299977802004,
1.4334626655043232,
4.119418493616001
],
[
-1.145959623326176e-15,
2.866925331008647,
3.703757506384001
],
[
-1.145959623326176e-15,
2.866925331008647,
0.401782673... | [
[
4.965659995560401,
0,
1.4066569928670972e-15
],
[
-2.4828299977802013,
4.30038799651297,
3.040589965407873e-16
],
[
0,
0,
7.823176
]
] | [
59,
59,
48,
48,
49,
49
] | [
1,
1,
1
] | -0.428849 | 0 | 0 | 164 | 164 | [
"Cd",
"In",
"Pr"
] |
mp-23166 | mp-23166 | NpBr3 | # generated using pymatgen
data_NpBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98807176
_cell_length_b 7.98807176
_cell_length_c 4.43653400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999800
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NpBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98807176
_cell_length_b 7.98807176
_cell_length_c 4.43653400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1091335000000009,
2.305957736943739,
3.9940357995068934
],
[
3.3274005000000018,
4.61191547388748,
-1.6098621665346686e-7
],
[
1.1091335000000015,
2.6900149980317196,
-0.8645491004840353
],
[
3.3274005000000004,
0.5962860814075963,
5.226175957986291
... | [
[
4.436534,
0,
2.716593581204202e-16
],
[
2.648555283813368e-15,
6.917873210831219,
-3.994036121479325
],
[
0,
0,
7.988071760000001
]
] | [
93,
93,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.796687 | 0 | 0.008929 | 176 | 176 | [
"Br",
"Np"
] |
mp-22180 | mp-22180 | Dy(GePd)2 | # generated using pymatgen
data_Dy(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91013929
_cell_length_b 5.91013929
_cell_length_c 5.91013929
_cell_angle_alpha 137.48875117
_cell_angle_beta 137.48875117
_cell_angle_gamma 61.68690900
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28520000
_cell_length_b 4.28520000
_cell_length_c 10.14855200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.102184377844471,
2.448468015605637,
-0.5059516687951602
],
[
1.2872001011107337,
1.49923494364734,
3.3090679037245234
],
[
0.5451945393915243,
2.9607772194397324,
1.4015581175796528
],
[
2.8441899395636803,
0.986925739813244,
... | [
[
3.9936876396497585,
0,
-1.5535115277652631
],
[
-0.6043031606945537,
3.947702959252976,
-1.5535115273053752
],
[
0,
0,
5.91013929
]
] | [
66,
32,
32,
46,
46
] | [
1,
1,
1
] | -0.796931 | 0 | 0 | 139 | 139 | [
"Dy",
"Ge",
"Pd"
] |
mp-1079178 | mp-1079178 | CeCoGe2 | # generated using pymatgen
data_CeCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55246027
_cell_length_b 8.55246027
_cell_length_c 4.20814100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.62476196
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19238000
_cell_length_b 16.58319199
_cell_length_c 4.20814100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.614117583079395,
1.0520352499999999,
5.743382613464146
],
[
0.4503878466705971,
3.15610575,
1.7815341489632839
],
[
2.768200519523537,
1.0520352499999999,
2.3973106733442524
],
[
1.2963049102264546,
3.15610575,
5.127606089083177
],
[
2.20935134... | [
[
4.064505429749992,
0,
-1.0275435075725696
],
[
6.767206855132891e-16,
4.208141,
2.5767432030053714e-16
],
[
0,
0,
8.55246027
]
] | [
58,
58,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.660778 | 0 | 0 | 63 | 63 | [
"Ce",
"Co",
"Ge"
] |
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