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-865808 | mp-865808 | LiNd2Ir | # generated using pymatgen
data_LiNd2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09026656
_cell_length_b 5.09026656
_cell_length_c 5.09026726
_cell_angle_alpha 59.99999540
_cell_angle_beta 60.00000460
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiNd2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19872434
_cell_length_b 7.19872434
_cell_length_c 7.19872434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.408299849885541,
3.117139360348718,
7.635399309118398
],
[
1.4694332832951802,
1.0390464534495725,
2.5451331030394666
],
[
2.938866566590361,
2.078092906899146,
5.090266206078933
]
] | [
[
4.408300152994425,
0,
2.5451332800000004
],
[
1.4694329801862964,
4.15618581379829,
2.5451325721578635
],
[
0,
0,
5.09026656
]
] | [
3,
60,
60,
77
] | [
1,
1,
1
] | -0.405883 | 0 | 0.022999 | 225 | 225 | [
"Li",
"Nd",
"Ir"
] |
mp-504909 | mp-504909 | Ni2SnP | # generated using pymatgen
data_Ni2SnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59022500
_cell_length_b 5.09371700
_cell_length_c 12.94569000
_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_Ni2SnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59022500
_cell_length_b 5.09371700
_cell_length_c 12.94569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8975562499999999,
2.542742776664,
1.4456452023000004
],
[
2.69266875,
2.550974223336,
11.500044797700001
],
[
2.6926687499999997,
5.089601276663999,
5.027199797700001
],
[
0.89755625,
0.004115723336,
7.918490202300001
],
[
2.69266875,
2.616... | [
[
3.590225,
0,
2.1983787772344032e-16
],
[
-3.1190021099062294e-16,
5.093717,
3.1190021099062294e-16
],
[
0,
0,
12.94569
]
] | [
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.396868 | 0 | 0 | 62 | 62 | [
"Ni",
"P",
"Sn"
] |
mp-11834 | mp-11834 | CuNiSb2 | # generated using pymatgen
data_CuNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09715808
_cell_length_b 4.09715808
_cell_length_c 5.13716800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000124
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09715808
_cell_length_b 4.09715808
_cell_length_c 5.13716800
_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
],
[
0,
0,
2.568584
],
[
2.048579001604317,
1.1827476675894777,
3.728541122896001
],
[
5.939167306698973e-16,
2.365495335178956,
1.4086268771040005
]
] | [
[
4.097158003208632,
0,
1.1606304018494114e-15
],
[
-2.0485790016043155,
3.5482430027684337,
2.5087857641363574e-16
],
[
0,
0,
5.137168
]
] | [
29,
28,
51,
51
] | [
1,
1,
1
] | -0.241569 | 0 | 0.002416 | 164 | 164 | [
"Cu",
"Ni",
"Sb"
] |
mp-1344 | mp-1344 | Sm3Se4 | # generated using pymatgen
data_Sm3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66520990
_cell_length_b 7.66520990
_cell_length_c 7.66520990
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85102200
_cell_length_b 8.85102200
_cell_length_c 8.85102200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.8717987256062525,
0.7823272094087411,
3.1938374574129003
],
[
3.1617377753264426,
3.9116360470437037,
3.1938374578377156
],
[
-1.3550304751399056,
5.476290465861187,
1.9163024752124078
],
[
-1.1354061247577274e-15,
1.564654418817483,
1.916302475
],
... | [
[
7.226829200746158,
0,
-2.555069967799505
],
[
-3.6134146003730803,
6.258617675269926,
-2.555069966100247
],
[
0,
0,
7.665209899999999
]
] | [
62,
62,
62,
62,
62,
62,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.099117 | 0 | 0.036603 | 220 | 220 | [
"Se",
"Sm"
] |
mp-10964 | mp-10964 | CeB2Ir2C | # generated using pymatgen
data_CeB2Ir2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86260466
_cell_length_b 5.86260466
_cell_length_c 5.86260466
_cell_angle_alpha 141.59062673
_cell_angle_beta 141.59062673
_cell_angle_gamma 55.44593355
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CeB2Ir2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85693600
_cell_length_b 3.85693600
_cell_length_c 10.37924000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6001827961332071,
1.8076928787312716,
-1.268715542789482
],
[
0.46799906165389465,
0.5286887054710201,
1.343556374554091
],
[
2.7323665306125204,
3.086697051991523,
1.981617199866944
],
[
0.5791264668975148,
2.7115393180969076,
1.6625867871963274
],
... | [
[
3.642295454604592,
0,
-1.2687155427611023
],
[
-0.44192986233817766,
3.6153857574625436,
-1.268715542817862
],
[
0,
0,
5.862604659999999
]
] | [
58,
5,
5,
77,
77,
6
] | [
1,
1,
1
] | -0.616666 | 0 | 0 | 139 | 139 | [
"B",
"C",
"Ce",
"Ir"
] |
mp-1207112 | mp-1207112 | Lu(MnSi)2 | # generated using pymatgen
data_Lu(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79398428
_cell_length_b 5.79398428
_cell_length_c 5.79398428
_cell_angle_alpha 141.15054018
_cell_angle_beta 141.15054018
_cell_angle_gamma 56.11046256
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Lu(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85379000
_cell_length_b 3.85379000
_cell_length_c 10.22632000
_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
],
[
2.6128315489956657,
0.9015544389746935,
1.6153440862455297
],
[
0.5696362457648899,
2.7046633169240804,
1.6153440864569075
],
[
1.2131312636203655,
1.3746613588065657,
3.440132941590548
],
[
1.9693365311401902,
2.2315563970922083... | [
[
3.6344292006110535,
0,
-1.2816480538601596
],
[
-0.4519614058504979,
3.606217755898774,
-1.2816480534374042
],
[
0,
0,
5.793984280000001
]
] | [
71,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.598183 | 0 | 0 | 139 | 139 | [
"Lu",
"Mn",
"Si"
] |
mp-1218015 | mp-1218015 | TaCoNi2 | # generated using pymatgen
data_TaCoNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18067305
_cell_length_b 5.18067305
_cell_length_c 4.19819900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.24537291
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaCoNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23965200
_cell_length_b 8.93887800
_cell_length_c 4.19819900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.8391051146368435e-16,
3.0034865822820103,
0.056706776386806705
],
[
2.0990995,
1.5197861522726612,
2.5879086829846614
],
[
4.198199,
3.071517412804727,
2.6435065117297696
],
[
4.198199,
0.713175558963422,
1.2611304896776858
],
[
-4.43926601016... | [
[
4.198199,
0,
2.5706554837668096e-16
],
[
-2.7678983004312553e-16,
4.52032096496455,
-2.5310218538563145
],
[
0,
0,
5.18067305
]
] | [
73,
73,
27,
27,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.331041 | 0 | 0 | 38 | 38 | [
"Co",
"Ni",
"Ta"
] |
mp-21124 | mp-21124 | SrIn4Pt | # generated using pymatgen
data_SrIn4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95915244
_cell_length_b 8.95915244
_cell_length_c 7.62327500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.16974120
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrIn4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61195600
_cell_length_b 17.31460400
_cell_length_c 7.62327500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5602666936325316,
5.717456250000001,
2.103401665918508
],
[
3.8963039661233525,
1.90581875,
5.668688812052072
],
[
1.4055087981031515,
7.244802266074999,
5.276682660226644
],
[
2.2282853298779415,
3.8116375,
8.365621458985292
],
[
3.05106186165... | [
[
4.456570659755882,
0,
-1.1870619620294194
],
[
1.225916119221366e-15,
7.623275,
4.667909663885019e-16
],
[
0,
0,
8.95915244
]
] | [
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
78,
78
] | [
1,
1,
1
] | -0.483848 | 0 | 0 | 63 | 63 | [
"Sr",
"In",
"Pt"
] |
mp-1222600 | mp-1222600 | Li2ZnSn | # generated using pymatgen
data_Li2ZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60153839
_cell_length_b 4.60153839
_cell_length_c 4.60153839
_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_Li2ZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50755800
_cell_length_b 6.50755800
_cell_length_c 6.50755800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3283497140764489,
0.9392850906106694,
2.3007691950000013
],
[
2.6566994281528964,
1.8785701812213373,
4.601538390000001
],
[
3.985049142229345,
2.817855271832005,
6.902307584999999
],
[
0,
0,
0
]
] | [
[
3.985049142229346,
0,
2.3007691949999995
],
[
1.3283497140764475,
3.757140362442673,
2.300769195
],
[
0,
0,
4.601538389999999
]
] | [
3,
3,
30,
50
] | [
1,
1,
1
] | -0.317598 | 0 | 0 | 216 | 216 | [
"Li",
"Sn",
"Zn"
] |
mp-989637 | mp-989637 | BaReN3 | # generated using pymatgen
data_BaReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02590000
_cell_length_b 8.02590000
_cell_length_c 6.24121210
_cell_angle_alpha 80.70891554
_cell_angle_beta 80.70891554
_cell_angle_gamma 90.66587706
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.28419000
_cell_length_b 11.41610000
_cell_length_c 6.24121210
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.27726503
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.7258140439299496,
5.3251513746544,
1.8074241203272579
],
[
0.34400649657455407,
7.125502409392721,
0.46437852004306107
],
[
1.1052503500106943,
2.5895232406281425,
5.117557689558171
],
[
4.48705789736609,
0.7891722058898223,
6.460603289842368
],
[
... | [
[
6.159332707939947,
0,
-1.0076453096638562
],
[
-1.3282683139993023,
7.914674615282543,
-0.09327288045071583
],
[
0,
0,
8.0259
]
] | [
56,
56,
56,
56,
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.699579 | 1.8285 | 0 | 15 | 15 | [
"Ba",
"N",
"Re"
] |
mp-1187339 | mp-1187339 | TbGaAu2 | # generated using pymatgen
data_TbGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85386662
_cell_length_b 4.85386662
_cell_length_c 4.85386662
_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_TbGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86440400
_cell_length_b 6.86440400
_cell_length_c 6.86440400
_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
],
[
2.8023811996675394,
1.9815827497546101,
4.853866620000001
],
[
1.4011905998337697,
0.9907913748773055,
2.4269333100000012
],
[
4.203571799501308,
2.9723741246319135,
7.28079993
]
] | [
[
4.203571799501308,
0,
2.4269333100000003
],
[
1.4011905998337693,
3.9631654995092167,
2.42693331
],
[
0,
0,
4.853866619999999
]
] | [
65,
31,
79,
79
] | [
1,
1,
1
] | -0.658003 | 0 | 0.027327 | 225 | 225 | [
"Au",
"Ga",
"Tb"
] |
mp-21037 | mp-21037 | U2FeS5 | # generated using pymatgen
data_U2FeS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84221069
_cell_length_b 7.84221069
_cell_length_c 6.94821931
_cell_angle_alpha 83.12189849
_cell_angle_beta 83.12189849
_cell_angle_gamma 44.90888114
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2FeS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.49528401
_cell_length_b 5.99064400
_cell_length_c 6.94821931
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.44542878
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.809007989060575,
4.032470090241223,
-0.8427053013010025
],
[
3.4849812734741223,
6.301985415720445,
3.7958192300875724
],
[
1.7075808257165974,
0.5876515882540003,
0.9261722437179258
],
[
0.3835541101301448,
2.8571669137332223,
5.564696775106501
],
... | [
[
5.536454556648594,
0,
-2.288118554599715
],
[
-0.3438924574578745,
6.889637003974445,
-0.8321006615947859
],
[
0,
0,
7.842210689999999
]
] | [
92,
92,
92,
92,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.424075 | 0 | 0.076075 | 15 | 15 | [
"Fe",
"S",
"U"
] |
mp-1186560 | mp-1186560 | PmErPd2 | # generated using pymatgen
data_PmErPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02116667
_cell_length_b 5.02116667
_cell_length_c 5.02116667
_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_PmErPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10100200
_cell_length_b 7.10100200
_cell_length_c 7.10100200
_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
],
[
2.898971928570477,
2.0498827091616274,
5.02116667
],
[
4.348457892855715,
3.074824063742441,
7.531750005
],
[
1.4494859642852385,
1.0249413545808141,
2.5105833350000006
]
] | [
[
4.348457892855715,
0,
2.5105833350000006
],
[
1.4494859642852382,
4.099765418323255,
2.510583335
],
[
0,
0,
5.0211666699999995
]
] | [
61,
68,
46,
46
] | [
1,
1,
1
] | -0.842628 | 0 | 0 | 225 | 225 | [
"Er",
"Pd",
"Pm"
] |
mp-1095572 | mp-1095572 | TbAlAu | # generated using pymatgen
data_TbAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46605400
_cell_length_b 7.24943700
_cell_length_c 7.83019100
_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_TbAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46605400
_cell_length_b 7.24943700
_cell_length_c 7.83019100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1165135,
0.069384361527,
2.409490714138
],
[
1.1165134999999997,
3.694102861527,
1.5056047858620003
],
[
3.3495404999999994,
7.180052638473001,
5.420700285862
],
[
3.3495405,
3.5553341384730004,
6.324586214138001
],
[
1.1165135,
1.203457288... | [
[
4.466054,
0,
2.7346693679596165e-16
],
[
-4.4389999088351956e-16,
7.249437,
4.4389999088351956e-16
],
[
0,
0,
7.830191
]
] | [
65,
65,
65,
65,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.790518 | 0 | 0 | 62 | 62 | [
"Al",
"Au",
"Tb"
] |
mp-972119 | mp-972119 | SrCaTl2 | # generated using pymatgen
data_SrCaTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67257748
_cell_length_b 5.67257748
_cell_length_c 5.67257748
_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_SrCaTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02223601
_cell_length_b 8.02223601
_cell_length_c 8.02223601
_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
],
[
3.275064135077009,
2.315820058733808,
5.672577480000001
],
[
4.912596202615513,
3.4737300881007123,
8.508866220000002
],
[
1.6375320675385043,
1.1579100293669036,
2.8362887400000005
]
] | [
[
4.912596202615513,
0,
2.8362887400000005
],
[
1.6375320675385046,
4.631640117467616,
2.8362887400000005
],
[
0,
0,
5.67257748
]
] | [
38,
20,
81,
81
] | [
1,
1,
1
] | -0.433829 | 0 | 0.004102 | 225 | 225 | [
"Sr",
"Ca",
"Tl"
] |
mp-1072794 | mp-1072794 | CaZnPb | # generated using pymatgen
data_CaZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78892327
_cell_length_b 4.78892327
_cell_length_c 7.92443400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78892327
_cell_length_b 4.78892327
_cell_length_c 7.92443400
_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,
3.962217
],
[
0,
0,
0
],
[
2.3944619990942764,
1.382442999461498,
1.981108500000001
],
[
-1.3614636824657967e-15,
2.764885998922997,
5.9433255
],
[
2.3944619990942764,
1.382442999461498,
5.943325500000001
],
[
-1.36146368246... | [
[
4.788923998188552,
0,
1.3565917594808563e-15
],
[
-2.3944619990942764,
4.147328998384495,
2.932369776983888e-16
],
[
0,
0,
7.924434
]
] | [
20,
20,
30,
30,
82,
82
] | [
1,
1,
1
] | -0.333964 | 0 | 0.04352 | 194 | 194 | [
"Ca",
"Pb",
"Zn"
] |
mp-1227571 | mp-1227571 | Ca4GaSn3 | # generated using pymatgen
data_Ca4GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41692100
_cell_length_b 4.72347500
_cell_length_c 11.41759100
_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_Ca4GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41692100
_cell_length_b 4.72347500
_cell_length_c 11.41759100
_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,
4.118907370841
],
[
-1.446147134900636e-16,
2.3617375,
9.902693608528999
],
[
2.2084605,
2.3617375,
1.5160848209350002
],
[
2.2084605,
0,
7.265789549488001
],
[
0,
0,
0.9090800130109999
],
[
-1.446147134900636e-16,
2.361... | [
[
4.416921,
0,
2.704584082368363e-16
],
[
-2.892294269801272e-16,
4.723475,
2.892294269801272e-16
],
[
0,
0,
11.417591
]
] | [
20,
20,
20,
20,
31,
50,
50,
50
] | [
1,
1,
1
] | -0.618977 | 0 | 0.005189 | 25 | 25 | [
"Ca",
"Ga",
"Sn"
] |
mp-542021 | mp-542021 | Sc2CrB2Rh5 | # generated using pymatgen
data_Sc2CrB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38279100
_cell_length_b 9.38279100
_cell_length_c 3.07598600
_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_Sc2CrB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38279100
_cell_length_b 9.38279100
_cell_length_c 3.07598600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.734818681967972e-16,
7.732545718919999,
3.0411502189200004
],
[
-1.8621674406633247e-16,
3.04115021892,
1.65024528108
],
[
-3.8831350419459693e-16,
6.341640781079999,
7.732545718919999
],
[
-1.010483800641322e-16,
1.6502452810799997,
6.34164078108
]... | [
[
3.075986,
0,
1.883498204561035e-16
],
[
-5.745302482609297e-16,
9.382791,
5.745302482609297e-16
],
[
0,
0,
9.382791
]
] | [
21,
21,
21,
21,
24,
24,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.678929 | 0 | 0.04498 | 127 | 127 | [
"B",
"Cr",
"Rh",
"Sc"
] |
mp-20514 | mp-20514 | GdSnAu | # generated using pymatgen
data_GdSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81093675
_cell_length_b 4.81093675
_cell_length_c 4.81093675
_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_GdSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80369200
_cell_length_b 6.80369200
_cell_length_c 6.80369200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.777595627666761,
1.9640567037172725,
4.810936749999999
],
[
0,
0,
0
],
[
1.388797813833381,
0.9820283518586362,
2.405468375
]
] | [
[
4.166393441500143,
0,
2.405468375
],
[
1.3887978138333803,
3.928113407434545,
2.405468375
],
[
0,
0,
4.810936749999999
]
] | [
64,
50,
79
] | [
1,
1,
1
] | -0.84359 | 0 | 0 | 216 | 216 | [
"Au",
"Gd",
"Sn"
] |
mp-1213864 | mp-1213864 | CdGa(AgSe2)2 | # generated using pymatgen
data_CdGa(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10374000
_cell_length_b 7.48249500
_cell_length_c 8.15865900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CdGa(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10374000
_cell_length_b 7.48249500
_cell_length_c 8.15865900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.61075290086,
2.618641292655,
3.814403829857626e-16
],
[
0.0588829008599997,
4.863853707345,
4.0793295
],
[
7.08527737974,
5.00976984234,
7.406080433028179e-16
],
[
3.53340737974,
2.47272515766,
4.0793295
],
[
3.66959317928,
6.184843304625,
... | [
[
7.10374,
0,
4.3497862264875094e-16
],
[
-4.581706775693038e-16,
7.482495,
4.581706775693038e-16
],
[
0,
0,
8.158659
]
] | [
48,
48,
31,
31,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.588306 | 0 | 0.035676 | 31 | 31 | [
"Ag",
"Cd",
"Ga",
"Se"
] |
mp-1111138 | mp-1111138 | K2LiCeBr6 | # generated using pymatgen
data_K2LiCeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93467571
_cell_length_b 7.93467571
_cell_length_c 7.93467571
_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_K2LiCeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.22132600
_cell_length_b 11.22132600
_cell_length_c 11.22132600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.871630735651328,
4.858976690988958,
11.902013565
],
[
2.290543578550442,
1.6196588969963186,
3.9673378550000002
],
[
4.581087157100885,
3.2393177939926385,
7.9346757100000005
],
[
0,
0,
0
],
[
2.3565203957870096,
1.6663115518654013,
7.9... | [
[
6.871630735651327,
0,
3.967337855000001
],
[
2.2905435785504427,
6.478635587985277,
3.9673378550000007
],
[
0,
0,
7.93467571
]
] | [
19,
19,
3,
58,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.055451 | 0.4503 | 0.058168 | 225 | 225 | [
"Br",
"Ce",
"K",
"Li"
] |
mp-1183643 | mp-1183643 | CdAu3 | # generated using pymatgen
data_CdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22857772
_cell_length_b 5.22857772
_cell_length_c 5.22857772
_cell_angle_alpha 133.11047173
_cell_angle_beta 133.11047173
_cell_angle_gamma 68.48071190
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16053400
_cell_length_b 4.16053400
_cell_length_c 8.64476799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
2.683327595223295,
0.9372366616555297,
0.9589588585374059
],
[
0.4158683724356641,
2.8117099849665905,
0.958958858390932
],
[
1.5495979838294798,
1.8744733233110593,
3.573247718464169
]
] | [
[
3.8170572066171107,
0,
-1.6553300013893568
],
[
-0.7178612389581512,
3.7489466466221204,
-1.655330001682304
],
[
0,
0,
5.22857772
]
] | [
48,
79,
79,
79
] | [
1,
1,
1
] | -0.124616 | 0 | 0.005517 | 139 | 139 | [
"Au",
"Cd"
] |
mp-504727 | mp-504727 | EuBrO | # generated using pymatgen
data_EuBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95816800
_cell_length_b 3.95816800
_cell_length_c 8.35981800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_EuBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95816800
_cell_length_b 3.95816800
_cell_length_c 8.35981800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0.9895419999999999,
0.989542,
1.2145728777660003
],
[
2.968626,
2.968626,
7.145245122234001
],
[
0.9895419999999999,
0.989542,
5.528924470842
],
[
2.968626,
2.968626,
2.8308935291580006
],
[
0.9895419999999998,
2.968626,
2.423678885843740... | [
[
3.958168,
0,
2.4236788858437404e-16
],
[
-2.4236788858437404e-16,
3.958168,
2.4236788858437404e-16
],
[
0,
0,
8.359818
]
] | [
63,
63,
35,
35,
8,
8
] | [
1,
1,
1
] | -2.71837 | 0 | 0 | 129 | 129 | [
"Br",
"Eu",
"O"
] |
mp-862863 | mp-862863 | Pa3Te | # generated using pymatgen
data_Pa3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57617200
_cell_length_b 4.57617200
_cell_length_c 4.57617200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pa3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57617200
_cell_length_b 4.57617200
_cell_length_c 4.57617200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.4010485980369353e-16,
2.288086,
2.288086
],
[
2.288086,
0,
2.288086
],
[
2.288086,
2.288086,
2.8020971960738706e-16
],
[
0,
0,
0
]
] | [
[
4.576172,
0,
2.8020971960738706e-16
],
[
-2.8020971960738706e-16,
4.576172,
2.8020971960738706e-16
],
[
0,
0,
4.576172
]
] | [
91,
91,
91,
52
] | [
1,
1,
1
] | -0.465724 | 0 | 0 | 221 | 221 | [
"Pa",
"Te"
] |
mp-569548 | mp-569548 | CsAuBr3 | # generated using pymatgen
data_CsAuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11362074
_cell_length_b 8.11362074
_cell_length_c 8.11362074
_cell_angle_alpha 121.50385965
_cell_angle_beta 121.50385965
_cell_angle_gamma 87.41439525
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsAuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92849800
_cell_length_b 7.92849800
_cell_length_c 11.73035400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10248289386217757,
4.92659616130695,
0.18301083288658848
],
[
4.645969849347444,
1.6421987204356494,
0.18301083266810148
],
[
0,
0,
0
],
[
2.3742263716048106,
3.2843974408712993,
4.239821202777344
],
[
1.376747394555225,
1.9045301128329224,... | [
[
6.917713327090078,
0,
-3.8737995374411414
],
[
-2.1692605838804555,
6.568794881742599,
-3.873799537004168
],
[
0,
0,
8.11362074
]
] | [
55,
55,
79,
79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.221345 | 0.709 | 0 | 139 | 139 | [
"Cs",
"Au",
"Br"
] |
mp-1213870 | mp-1213870 | Ce2CN3Cl | # generated using pymatgen
data_Ce2CN3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13882278
_cell_length_b 8.13882278
_cell_length_c 3.90498200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.09551345
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2CN3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44142800
_cell_length_b 13.25975800
_cell_length_c 3.90498200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9524909999999998,
2.209895500602224,
1.5735256446791357
],
[
1.9524909999999995,
5.481084747616669,
3.9027308796656586
],
[
3.904982,
1.0367595194204033,
6.682773935215607
],
[
-4.0745350581715193e-16,
6.654220728798491,
-1.2065174108708139
],
[
... | [
[
3.904982,
0,
2.391111853514015e-16
],
[
-4.709367171643392e-16,
7.690980248218893,
-2.6625662556552068
],
[
0,
0,
8.13882278
]
] | [
58,
58,
58,
58,
6,
6,
7,
7,
7,
7,
7,
7,
17,
17
] | [
1,
1,
1
] | -1.533188 | 0 | 0 | 65 | 65 | [
"C",
"Ce",
"Cl",
"N"
] |
mp-19176 | mp-19176 | La2NiRuO6 | # generated using pymatgen
data_La2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75081700
_cell_length_b 5.55368400
_cell_length_c 9.65100660
_cell_angle_alpha 55.18462370
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55368400
_cell_length_b 5.75081700
_cell_length_c 9.65100660
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.81537630
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.479998072761298,
5.43158914833,
2.0121275155392704
],
[
2.850401826242143,
2.5561806483300002,
1.9954876762115694
],
[
0.0736018599076615,
0.3192278516699999,
5.941987903663194
],
[
2.7031981064268185,
3.1946363516699994,
5.958627742990894
],
[
... | [
[
5.55359993266896,
0,
0.030557482149607972
],
[
-3.521359815766092e-16,
5.750817,
3.521359815766092e-16
],
[
0,
0,
7.923557937052856
]
] | [
57,
57,
57,
57,
28,
28,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.633364 | 0 | 0 | 14 | 14 | [
"La",
"Ni",
"O",
"Ru"
] |
mp-1218011 | mp-1218011 | SrPr3CrNiO8 | # generated using pymatgen
data_SrPr3CrNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80372094
_cell_length_b 6.80372094
_cell_length_c 5.50407300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.24996143
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_SrPr3CrNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50751600
_cell_length_b 12.44306000
_cell_length_c 5.50407300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.7520365000000018,
4.3171057782301165,
2.9498605702979708
],
[
5.504073000000001,
1.8310914855743767,
4.136961421567072
],
[
1.2314845152340576e-15,
3.2165663256328965,
0.4634259523798533
],
[
2.7520365000000004,
0.6833372768492306,
1.543855112928566
... | [
[
5.504073,
0,
3.370272690861685e-16
],
[
1.9281593326810403e-15,
5.036240653645459,
-2.2291282031584743
],
[
0,
0,
6.80372094
]
] | [
38,
59,
59,
59,
24,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.034698 | 2.2453 | 0.028781 | 38 | 38 | [
"Cr",
"Ni",
"O",
"Pr",
"Sr"
] |
mp-865939 | mp-865939 | LiMg2 | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75583173
_cell_length_b 5.75583173
_cell_length_c 5.75583173
_cell_angle_alpha 144.96004284
_cell_angle_beta 144.96004284
_cell_angle_gamma 50.39407363
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46545200
_cell_length_b 3.46545200
_cell_length_c 10.41631799
_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
],
[
1.0144214159092282,
1.1210946088019242,
3.2134262093623702
],
[
1.9609449708721065,
2.167151442708383,
0.45593772369379953
]
] | [
[
3.3046967454797342,
0,
-1.043233898675416
],
[
-0.3293303586983994,
3.2882460515103076,
-1.0432338982684133
],
[
0,
0,
5.755831729999999
]
] | [
3,
12,
12
] | [
1,
1,
1
] | -0.051075 | 0 | 0.006289 | 139 | 139 | [
"Li",
"Mg"
] |
mp-1181500 | mp-1181500 | Dy3Ge5 | # generated using pymatgen
data_Dy3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91693661
_cell_length_b 6.91693661
_cell_length_c 8.35796500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000586
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91693661
_cell_length_b 6.91693661
_cell_length_c 8.35796500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.29436842112572,
4.100028502678375e-16,
6.499416767711476e-16
],
[
2.311283788107214,
4.00326142449108,
1.5925174748760192e-15
],
[
5.769751786777292,
1.9869815729951879,
2.099898056867131e-15
],
[
2.29436842112572,
4.100028502678375e-16,
4.178982500000... | [
[
6.916935997340153,
0,
1.959408497273608e-15
],
[
-3.4584679986700793,
5.990242997486268,
4.235402139670822e-16
],
[
0,
0,
8.357965
]
] | [
66,
66,
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.710184 | 0 | 0 | 190 | 190 | [
"Dy",
"Ge"
] |
mp-1185962 | mp-1185962 | MgPb5 | # generated using pymatgen
data_MgPb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77579469
_cell_length_b 6.77579469
_cell_length_c 8.10610580
_cell_angle_alpha 71.49263819
_cell_angle_beta 71.49263819
_cell_angle_gamma 31.48654459
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgPb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.04323000
_cell_length_b 3.67691800
_cell_length_c 8.10610580
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.25652675
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.838458999554757,
1.3692590090408003,
5.373529074417728
],
[
-8.145983709692377e-16,
0.049980416526047684,
8.029543851784739
],
[
-2.1226040775430676e-16,
3.3689312688537387,
-0.7656264550161008
],
[
1.838458999554757,
2.034519409053816,
2.0148672097421... | [
[
3.676917999109514,
0,
2.2514629291683785e-16
],
[
-1.8384589995547567,
6.156740148564748,
-2.150816805550684
],
[
0,
0,
8.1061058
]
] | [
12,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | 0.025162 | 0 | 0.039269 | 8 | 8 | [
"Mg",
"Pb"
] |
mp-730 | mp-730 | P2Pt | # generated using pymatgen
data_P2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75477900
_cell_length_b 5.75477900
_cell_length_c 5.75477900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2... | # generated using pymatgen
data_P2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75477900
_cell_length_b 5.75477900
_cell_length_c 5.75477900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2... | [
[
2.2441623927350003,
2.2441623927350003,
2.2441623927350003
],
[
0.6332271072649998,
3.510616607265,
5.121551892735001
],
[
5.121551892735,
0.633227107265,
3.5106166072650002
],
[
3.5106166072649994,
5.121551892735,
0.6332271072650005
],
[
3.51061... | [
[
5.754779,
0,
3.523785841075203e-16
],
[
-3.523785841075203e-16,
5.754779,
3.523785841075203e-16
],
[
0,
0,
5.754779
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.683015 | 1.1258 | 0 | 205 | 205 | [
"P",
"Pt"
] |
mp-756762 | mp-756762 | TbTmO3 | # generated using pymatgen
data_TbTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65550200
_cell_length_b 5.92657100
_cell_length_c 8.33553200
_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_TbTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65550200
_cell_length_b 5.92657100
_cell_length_c 8.33553200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09417541930399966,
5.604135904745,
6.2516490000000005
],
[
2.7335755806960003,
2.640850404745,
6.2516490000000005
],
[
2.921926419304,
3.2857205952550004,
2.0838830000000006
],
[
5.561326580696,
0.322435095255,
2.0838830000000006
],
[
-1.814489... | [
[
5.655502,
0,
3.462996210935727e-16
],
[
-3.6289781025347643e-16,
5.926571,
3.6289781025347643e-16
],
[
0,
0,
8.335532
]
] | [
65,
65,
65,
65,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.958401 | 4.5702 | 0.079759 | 62 | 62 | [
"O",
"Tb",
"Tm"
] |
mp-867311 | mp-867311 | AcAgTe2 | # generated using pymatgen
data_AcAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56932857
_cell_length_b 5.56932857
_cell_length_c 5.56932857
_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_AcAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87622000
_cell_length_b 7.87622000
_cell_length_c 7.87622000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2154533490949726,
2.2736688677340506,
5.569328569999998
],
[
0,
0,
0
],
[
1.6077266745474879,
1.1368344338670238,
2.784664285
],
[
4.8231800236424585,
3.410503301601076,
8.353992854999998
]
] | [
[
4.823180023642459,
0,
2.784664285
],
[
1.6077266745474856,
4.547337735468101,
2.784664285
],
[
0,
0,
5.569328569999998
]
] | [
89,
47,
52,
52
] | [
1,
1,
1
] | -1.035758 | 0.1809 | 0 | 225 | 225 | [
"Ac",
"Ag",
"Te"
] |
mp-2793 | mp-2793 | AuSe | # generated using pymatgen
data_AuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10703038
_cell_length_b 5.10703038
_cell_length_c 6.44855306
_cell_angle_alpha 77.02672265
_cell_angle_beta 77.02672265
_cell_angle_gamma 43.05762140
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au... | # generated using pymatgen
data_AuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50145800
_cell_length_b 3.74824400
_cell_length_c 6.44855306
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.96526823
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.8741220000749328,
5.118469968647462e-16,
3.2242765299999996
],
[
0,
0,
0
],
[
1.8741220000749341,
3.3488538854265917,
0.9470837638207069
],
[
2.1166885028947212e-16,
1.2614540032749664,
4.354958414218604
]
] | [
[
3.748244000149866,
0,
2.2951375086034025e-16
],
[
-1.8741220000749321,
4.6103078887015565,
-1.146510881960689
],
[
0,
0,
6.44855306
]
] | [
79,
79,
34,
34
] | [
1,
1,
1
] | -0.336867 | 0.317 | 0 | 12 | 12 | [
"Au",
"Se"
] |
mp-1215246 | mp-1215246 | ZrTiRh | # generated using pymatgen
data_ZrTiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29459198
_cell_length_b 5.54055111
_cell_length_c 8.55593500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.55408647
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54055111
_cell_length_b 9.02353664
_cell_length_c 8.55593500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.1304114140103376,
3.1708441575666733,
4.844139386755001
],
[
2.7144603622825554,
1.5839961144570769,
3.8625597438800012
],
[
2.7144603622825554,
1.5839961144570769,
0.4154077561200011
],
[
0.1304114140103376,
3.1708441575666733,
7.989763113245
],
[... | [
[
5.2941718748272715,
0,
1.4997168343833918e-15
],
[
-2.395393847427525,
4.721736179668097,
3.2420025605491236e-16
],
[
0,
0,
8.555935
]
] | [
40,
40,
40,
40,
22,
22,
22,
22,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.528823 | 0 | 0.05659 | 38 | 38 | [
"Rh",
"Ti",
"Zr"
] |
mp-1105908 | mp-1105908 | La5Sn3 | # generated using pymatgen
data_La5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56694576
_cell_length_b 9.56694576
_cell_length_c 6.94450200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999837
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56694576
_cell_length_b 9.56694576
_cell_length_c 6.94450200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0573509022546388e-15,
2.761739400290734,
4.783472801431644
],
[
2.114701804509278e-15,
5.523478800581469,
-1.5713671137557073e-7
],
[
3.472251000000002,
5.523478800581469,
-1.5713671093148152e-7
],
[
3.472251000000001,
2.761739400290734,
4.783472801431... | [
[
6.944502,
0,
4.2522810729861964e-16
],
[
3.172052706763917e-15,
8.285218200872203,
-4.783473115705067
],
[
0,
0,
9.56694576
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.692166 | 0 | 0.012471 | 193 | 193 | [
"La",
"Sn"
] |
mp-1227052 | mp-1227052 | CaHF | # generated using pymatgen
data_CaHF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87508517
_cell_length_b 3.87508517
_cell_length_c 3.87508517
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaHF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48019800
_cell_length_b 5.48019800
_cell_length_c 5.48019800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
3.35592219904834,
2.372995344081552,
5.812627755
],
[
0,
0,
0
],
[
2.237281466032227,
1.581996896054368,
3.875085170000001
]
] | [
[
3.35592219904834,
0,
1.9375425850000005
],
[
1.1186407330161126,
3.163993792108736,
1.9375425850000003
],
[
0,
0,
3.8750851699999997
]
] | [
20,
1,
9
] | [
1,
1,
1
] | -2.428523 | 4.7217 | 0.020624 | 216 | 216 | [
"Ca",
"F",
"H"
] |
mp-1189461 | mp-1189461 | Ho2Co3Ge5 | # generated using pymatgen
data_Ho2Co3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73073822
_cell_length_b 8.06449765
_cell_length_c 8.06449765
_cell_angle_alpha 93.10107349
_cell_angle_beta 109.54166223
_cell_angle_gamma 109.54166223
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho2Co3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09214401
_cell_length_b 11.70934801
_cell_length_c 5.73073822
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.10308088
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.909060741532906,
3.040710167991481,
-0.5771648108791793
],
[
1.3458583879758246,
6.476195782412287,
2.994995038314539
],
[
-0.5256592127500419,
4.425350926443136,
6.288505855738029
],
[
1.0375431408070388,
0.9898653120223305,
2.71634600654431
],
[
... | [
[
5.400639197314072,
0,
-1.9168872701866393
],
[
-3.017237668531208,
7.466061094434617,
-0.43626933495451126
],
[
0,
0,
8.06449765
]
] | [
67,
67,
67,
67,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.578402 | 0 | 0 | 15 | 15 | [
"Co",
"Ge",
"Ho"
] |
mp-2649 | mp-2649 | Zr5Sb3 | # generated using pymatgen
data_Zr5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51927066
_cell_length_b 8.51927066
_cell_length_c 5.79913300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000510
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51927066
_cell_length_b 8.51927066
_cell_length_c 5.79913300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4497832500000007,
1.86344470082952,
7.443410470935127
],
[
1.4497832500000023,
5.5144597332880965,
3.1837754659185267
],
[
1.449783250000003,
7.377904434117618,
-2.1079139634126274
],
[
4.349349750000002,
5.5144597332880965,
5.335496175785387
],
[
... | [
[
5.799133,
0,
3.5509448331398943e-16
],
[
2.824681398013706e-15,
7.377904434117618,
-4.259634673279487
],
[
0,
0,
8.51927066
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.738784 | 0 | 0.008628 | 193 | 193 | [
"Zr",
"Sb"
] |
mp-1226990 | mp-1226990 | Cd3(InSe3)2 | # generated using pymatgen
data_Cd3(InSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18734023
_cell_length_b 8.18734023
_cell_length_c 8.18734091
_cell_angle_alpha 54.39838888
_cell_angle_beta 54.39838888
_cell_angle_gamma 54.39839101
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cd3(InSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48462802
_cell_length_b 7.48462802
_cell_length_c 20.86226075
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.592373960586261,
0.9963900929155748,
6.301189766128355
],
[
6.8817639229523015,
2.973738637043785,
8.682388373648058
],
[
3.170713865348174,
5.3048078925529385,
7.5895371649617696
],
[
6.068737495236576,
4.12515699568342,
4.565786543450638
],
[
... | [
[
6.656998551425055,
0,
3.42111490527664
],
[
2.4494224286665616,
6.189988649393509,
3.42111490527664
],
[
0,
0,
8.18734091
]
] | [
48,
48,
48,
49,
49,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.829124 | 1.1053 | 0.017677 | 146 | 146 | [
"Cd",
"In",
"Se"
] |
mp-1187618 | mp-1187618 | YbNdPd2 | # generated using pymatgen
data_YbNdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02538102
_cell_length_b 5.02538102
_cell_length_c 5.02538102
_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_YbNdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10696199
_cell_length_b 7.10696199
_cell_length_c 7.10696199
_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
],
[
2.901405084677436,
2.0516032103445436,
5.025381019999999
],
[
4.352107627016154,
3.0774048155168163,
7.53807153
],
[
1.4507025423387174,
1.0258016051722716,
2.5126905099999997
]
] | [
[
4.352107627016154,
0,
2.5126905100000005
],
[
1.4507025423387168,
4.103206420689088,
2.51269051
],
[
0,
0,
5.025381019999999
]
] | [
70,
60,
46,
46
] | [
1,
1,
1
] | -0.824749 | 0 | 0.01247 | 225 | 225 | [
"Nd",
"Pd",
"Yb"
] |
mp-977115 | mp-977115 | NaSrHg2 | # generated using pymatgen
data_NaSrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51583312
_cell_length_b 5.51583312
_cell_length_c 5.51583312
_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_NaSrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80056601
_cell_length_b 7.80056601
_cell_length_c 7.80056601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1845677366370517,
2.2518294417239564,
5.51583312
],
[
0,
0,
0
],
[
4.776851604955578,
3.377744162585934,
8.27374968
],
[
1.5922838683185259,
1.1259147208619773,
2.75791656
]
] | [
[
4.776851604955579,
0,
2.75791656
],
[
1.5922838683185254,
4.503658883447911,
2.75791656
],
[
0,
0,
5.515833119999999
]
] | [
11,
38,
80,
80
] | [
1,
1,
1
] | -0.381589 | 0 | 0.007105 | 225 | 225 | [
"Hg",
"Na",
"Sr"
] |
mp-1216647 | mp-1216647 | Tm4CdSe7 | # generated using pymatgen
data_Tm4CdSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88814338
_cell_length_b 6.88814338
_cell_length_c 12.06462874
_cell_angle_alpha 75.84824049
_cell_angle_beta 75.84824049
_cell_angle_gamma 33.33467416
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm4CdSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.19749200
_cell_length_b 3.95123800
_cell_length_c 12.06462874
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.78624068
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.045835007542409e-16,
3.896953071735947,
1.3571861485439323
],
[
1.9756190002959033,
2.474149783999718,
9.05998865079205
],
[
1.975619000295905,
6.3787974089908355,
-1.6604517001744492
],
[
1.975619000295905,
4.908563516860786,
5.607139886547176
],
... | [
[
3.9512380005918053,
0,
2.419435485047071e-16
],
[
-1.9756190002959,
6.380226579744698,
-1.6840895404422285
],
[
0,
0,
12.06462874
]
] | [
69,
69,
69,
69,
48,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.85492 | 0.8961 | 0.079877 | 8 | 8 | [
"Cd",
"Se",
"Tm"
] |
mp-4075 | mp-4075 | TbZrSb | # generated using pymatgen
data_TbZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89182719
_cell_length_b 8.89182719
_cell_length_c 8.89182719
_cell_angle_alpha 152.10903996
_cell_angle_beta 152.10903996
_cell_angle_gamma 39.85408922
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28583400
_cell_length_b 4.28583400
_cell_length_c 16.71889999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.641612979548017,
2.8098458784981384,
1.7462172223400827
],
[
1.261416048567686,
1.341750177857533,
5.079850852867017
],
[
1.8232734603223877,
4.151596056355672,
7.342507853848628
],
[
-0.1282410537354639,
2.075798028177836,
-0.5164397787549224
],
[... | [
[
4.159511135586631,
0,
-1.0328795572830567
],
[
-0.2564821074709278,
4.151596056355672,
-1.0328795575098448
],
[
0,
0,
8.89182719
]
] | [
65,
65,
40,
40,
51,
51
] | [
1,
1,
1
] | -0.868469 | 0 | 0 | 139 | 139 | [
"Tb",
"Zr",
"Sb"
] |
mp-1113491 | mp-1113491 | Cs3ScI6 | # generated using pymatgen
data_Cs3ScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22944055
_cell_length_b 9.22944055
_cell_length_c 9.22944055
_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_Cs3ScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.05240000
_cell_length_b 13.05240000
_cell_length_c 13.05240000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.664309993006073,
1.8839516632376772,
4.614720274999999
],
[
7.99292997901822,
5.651854989713034,
13.844160824999998
],
[
5.328619986012147,
3.767903326475357,
9.229440549999998
],
[
0,
0,
0
],
[
3.847061142341301,
5.863143936648466,
6.6... | [
[
7.992929979018221,
0,
4.614720274999999
],
[
2.6643099930060723,
7.535806652950712,
4.614720274999999
],
[
0,
0,
9.22944055
]
] | [
55,
55,
55,
21,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.628639 | 2.4632 | 0.002 | 225 | 225 | [
"Cs",
"I",
"Sc"
] |
mp-779166 | mp-779166 | LiCo3NiO8 | # generated using pymatgen
data_LiCo3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67832861
_cell_length_b 5.67832861
_cell_length_c 5.98511378
_cell_angle_alpha 61.68160270
_cell_angle_beta 90.00000111
_cell_angle_gamma 120.00000707
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiCo3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67832831
_cell_length_b 5.67832831
_cell_length_c 15.02211899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.386208738055739,
2.33676822349416,
5.686190693318469
],
[
3.386208738055739,
2.33676822349416,
8.678747584741645
],
[
5.885595970050149,
2.33676822349416,
4.0404506760527426
],
[
4.273030244117068,
4.67353644698832,
4.040450729633136
],
[
0,
... | [
[
4.99877446398882,
0,
2.6936337483149
],
[
1.7736430121226587,
4.67353644698832,
2.693633855475686
],
[
0,
0,
5.985113782846351
]
] | [
3,
27,
27,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.219739 | 0 | 0.034407 | 166 | 166 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-759777 | mp-759777 | Mn(CoO3)2 | # generated using pymatgen
data_Mn(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95741565
_cell_length_b 4.95741565
_cell_length_c 9.62844100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.09317879
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95043200
_cell_length_b 8.59052401
_cell_length_c 9.62844100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
8.881784197001252e-16,
4.295262002826067,
4.814220500000001
],
[
0,
0,
0
],
[
1.702573379437964e-15,
1.431928674930137,
4.8142205
],
[
2.4752160014721007,
1.4317540009420222,
9.628441000000002
],
[
1.106554255850763e-15,
2.863508001884044,
... | [
[
4.950432002944201,
0,
1.4023432536420884e-15
],
[
-2.4752160014720994,
4.295262002826067,
3.0355416039077474e-16
],
[
0,
0,
9.628441
]
] | [
25,
25,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.299985 | 0.0526 | 0.022491 | 64 | 64 | [
"Co",
"Mn",
"O"
] |
mp-1186033 | mp-1186033 | Na3Ag | # generated using pymatgen
data_Na3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86601936
_cell_length_b 6.86601936
_cell_length_c 5.46194100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999380
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86601936
_cell_length_b 6.86601936
_cell_length_c 5.46194100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.096455750000002,
4.910893539167898,
-1.6399046264199646
],
[
4.096455750000001,
2.070502095762917,
-0.000003657059561253871
],
[
4.096455750000002,
4.910893539167898,
1.6398966975809952
],
[
1.3654852500000012,
1.0352540209552383,
5.072913662984897
]... | [
[
5.461941,
0,
3.344474281390847e-16
],
[
2.276523442788829e-15,
5.946147560123136,
-3.4330103234350666
],
[
0,
0,
6.866019359999999
]
] | [
11,
11,
11,
11,
11,
11,
47,
47
] | [
1,
1,
1
] | 0.01012 | 0 | 0.04768 | 194 | 194 | [
"Ag",
"Na"
] |
mp-31232 | mp-31232 | In2PO5 | # generated using pymatgen
data_In2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32605400
_cell_length_b 6.45233933
_cell_length_c 6.93848315
_cell_angle_alpha 107.80859204
_cell_angle_beta 109.27903304
_cell_angle_gamma 95.63482544
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32605400
_cell_length_b 6.45233933
_cell_length_c 6.93848315
_cell_angle_alpha 107.80859204
_cell_angle_beta 109.27903304
_cell_angle_gamma 95.63482544
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.78936574803744,
4.714564901483014,
-2.4728892593910903
],
[
1.8765792883337122,
1.2758430829277994,
5.679496494392025
],
[
-0.02260105316107858,
3.785662287380351,
0.34063634098487405
],
[
3.6885460895322315,
2.2047456970304617,
2.865977832499212
],
... | [
[
5.027378679076868,
0,
-1.7584978896999923
],
[
-1.3614336427057159,
5.990407984410813,
-1.9733710868159218
],
[
0,
0,
6.93848315
]
] | [
49,
49,
49,
49,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.284011 | 2.0986 | 0 | 2 | 2 | [
"In",
"O",
"P"
] |
mp-753387 | mp-753387 | Li2Cu3F8 | # generated using pymatgen
data_Li2Cu3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82519800
_cell_length_b 6.02534727
_cell_length_c 6.02803223
_cell_angle_alpha 61.81691219
_cell_angle_beta 63.98098857
_cell_angle_gamma 61.41209365
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2Cu3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82519800
_cell_length_b 6.02534727
_cell_length_c 6.02803223
_cell_angle_alpha 61.81691219
_cell_angle_beta 63.98098857
_cell_angle_gamma 61.41209365
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2451970837096313,
0.6351195417697665,
2.6461621035657523
],
[
3.808829352135978,
4.35458507436843,
8.782920885443653
],
[
0,
0,
3.014016115
],
[
0.9096103789815471,
2.494852308069098,
1.4228574596197094
],
[
0.9096103789815471,
2.4948523080... | [
[
5.234805677882515,
0,
2.5553358397699872
],
[
1.8192207579630941,
4.989704616138196,
2.845714919239419
],
[
0,
0,
6.02803223
]
] | [
3,
3,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.183131 | 0.3171 | 0.046118 | 2 | 2 | [
"Cu",
"F",
"Li"
] |
mp-1222844 | mp-1222844 | LaPr3Al4O12 | # generated using pymatgen
data_LaPr3Al4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26793516
_cell_length_b 9.26793516
_cell_length_c 9.26793506
_cell_angle_alpha 33.75481165
_cell_angle_beta 33.75481165
_cell_angle_gamma 33.75481211
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaPr3Al4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38142395
_cell_length_b 5.38142395
_cell_length_c 26.19489307
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.7437248015675064,
2.294198052680666,
6.1963285704758615
],
[
5.613954938337776,
3.4402968086700305,
9.299872895829381
],
[
1.8734946647972366,
1.148099296691302,
3.0927842451223366
],
[
0,
0,
0
],
[
6.552416896695512,
4.015397199723809,
... | [
[
5.149636022050376,
0,
1.5623610404758594
],
[
2.337813581084637,
4.5883961053613325,
1.5623610404758594
],
[
0,
0,
9.26793506
]
] | [
57,
59,
59,
59,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.672987 | 3.8834 | 0.001634 | 155 | 155 | [
"Al",
"La",
"O",
"Pr"
] |
mp-1221067 | mp-1221067 | NaCeS2 | # generated using pymatgen
data_NaCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08533000
_cell_length_b 4.08533000
_cell_length_c 5.59655600
_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_NaCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08533000
_cell_length_b 4.08533000
_cell_length_c 5.59655600
_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
],
[
2.042665,
2.042665,
2.7982780000000003
],
[
0,
0,
2.798278
],
[
2.042665,
2.042665,
2.5015431539803283e-16
]
] | [
[
4.08533,
0,
2.5015431539803283e-16
],
[
-2.5015431539803283e-16,
4.08533,
2.5015431539803283e-16
],
[
0,
0,
5.596556
]
] | [
11,
58,
16,
16
] | [
1,
1,
1
] | -1.927449 | 0 | 0.071871 | 123 | 123 | [
"Ce",
"Na",
"S"
] |
mp-1219910 | mp-1219910 | Pr2AlSi | # generated using pymatgen
data_Pr2AlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14705290
_cell_length_b 6.14705290
_cell_length_c 4.10445100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.99928731
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2AlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50587600
_cell_length_b 11.43862400
_cell_length_c 4.10445100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.104451,
2.687530478519637,
0.675516258494947
],
[
2.0522255000000005,
1.4926853957167603,
3.789333525907616
],
[
4.104451000000001,
3.9143588920361556,
3.7899448254347985
],
[
2.0522255,
0.29009706847449557,
0.7364408806385297
]
] | [
[
4.104451,
0,
2.5132513897035767e-16
],
[
6.741790343781244e-16,
4.192335917373525,
-1.6514351547620552
],
[
0,
0,
6.1470529
]
] | [
59,
59,
13,
14
] | [
1,
1,
1
] | -0.570386 | 0 | 0 | 38 | 38 | [
"Al",
"Pr",
"Si"
] |
mp-639751 | mp-639751 | I | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79210930
_cell_length_b 4.79210930
_cell_length_c 4.79210930
_cell_angle_alpha 143.72785126
_cell_angle_beta 133.82083171
_cell_angle_gamma 60.09115837
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_... | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98332600
_cell_length_b 3.75864200
_cell_length_c 8.29636200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | [
[
0,
0,
0
]
] | [
[
2.8351141743994557,
0,
-0.9286342889166135
],
[
-0.48281346841585204,
3.423671639387797,
-1.47402623836881
],
[
0,
0,
4.792109300000001
]
] | [
53
] | [
1,
1,
1
] | 0.050709 | 0 | 0.050709 | 71 | 71 | [
"I"
] |
mp-1215234 | mp-1215234 | ZrMnNi | # generated using pymatgen
data_ZrMnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00600782
_cell_length_b 5.00600782
_cell_length_c 5.00600782
_cell_angle_alpha 89.85160099
_cell_angle_beta 60.15969645
_cell_angle_gamma 119.98846918
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrMnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00688028
_cell_length_b 5.01808651
_cell_length_c 7.07039000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4507651776137767,
1.0177944249084252,
2.493792656000942
],
[
4.332134179895238,
0.005250265350408333,
-2.495725297912801
],
[
-0.7181691619451341,
2.557611725647084,
1.243616463093746
],
[
2.8914496787545074,
0.5115223451294167,
-0.0009663209559295227
... | [
[
4.335833587347906,
0,
-2.5021313708209694
],
[
-2.883404094051378,
4.092178761035334,
-0.012965802721617957
],
[
0,
0,
5.00600782
]
] | [
40,
40,
25,
25,
28,
28
] | [
1,
1,
1
] | -0.273092 | 0 | 0.04939 | 74 | 74 | [
"Mn",
"Ni",
"Zr"
] |
mp-377 | mp-377 | LuRh | # generated using pymatgen
data_LuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35730700
_cell_length_b 3.35730700
_cell_length_c 3.35730700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35730700
_cell_length_b 3.35730700
_cell_length_c 3.35730700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | [
[
0,
0,
0
],
[
1.6786535,
1.6786535,
1.6786535000000002
]
] | [
[
3.357307,
0,
2.0557576356525016e-16
],
[
-2.0557576356525016e-16,
3.357307,
2.0557576356525016e-16
],
[
0,
0,
3.357307
]
] | [
71,
45
] | [
1,
1,
1
] | -1.029416 | 0 | 0 | 221 | 221 | [
"Lu",
"Rh"
] |
mp-1219063 | mp-1219063 | SmGd3Al4O12 | # generated using pymatgen
data_SmGd3Al4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51766600
_cell_length_b 5.28561300
_cell_length_c 5.36894476
_cell_angle_alpha 89.89648443
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_SmGd3Al4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28561300
_cell_length_b 7.51766600
_cell_length_c 5.36894476
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.10351557
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.598956819970519,
2.9049702002013658,
3.758833
],
[
0.04816074332623107,
0.23307088059020364,
3.7588329999999996
],
[
2.694136800369532,
2.4496575829280425,
7.517666
],
[
5.248933548177576,
5.138812662835372,
6.354980252627446e-16
],
[
2.6511527... | [
[
5.285613,
0,
3.236504520990819e-16
],
[
0.009700000235679133,
5.368935997562914,
3.2875305075664773e-16
],
[
0,
0,
7.517666
]
] | [
62,
64,
64,
64,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.691641 | 3.249 | 0.009667 | 6 | 6 | [
"Al",
"Gd",
"O",
"Sm"
] |
mp-1215937 | mp-1215937 | YAlFe | # generated using pymatgen
data_YAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34570324
_cell_length_b 5.34570324
_cell_length_c 5.34570324
_cell_angle_alpha 120.00318365
_cell_angle_beta 118.01434682
_cell_angle_gamma 91.73399156
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34544600
_cell_length_b 5.50533400
_cell_length_c 7.44470800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
4.695283913305024,
1.6142856052886259,
7.90411761291344
],
[
1.570687881798344,
2.8121984174613015,
2.6250174663744503
],
[
3.1329858975516838,
2.2132420113749633,
5.264567539643945
],
[
2.3146831410887385,
1.7204690353348073e-16,
6.682000432775415
],
... | [
[
4.629366282177477,
0,
2.672594384571917
],
[
1.6366055129258907,
4.426484022749927,
2.510837454226516
],
[
0,
0,
5.345703240489456
]
] | [
39,
39,
13,
13,
26,
26
] | [
1,
1,
1
] | -0.296872 | 0 | 0.007302 | 74 | 74 | [
"Al",
"Fe",
"Y"
] |
mp-1218049 | mp-1218049 | Ta3Mo3N4 | # generated using pymatgen
data_Ta3Mo3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04921400
_cell_length_b 3.04921400
_cell_length_c 12.66678000
_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_Ta3Mo3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04921400
_cell_length_b 3.04921400
_cell_length_c 12.66678000
_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,
8.18238521016
],
[
0,
0,
4.46476128084
],
[
1.524607,
1.524607,
10.79607392892
],
[
0,
0,
0.047538425339999996
],
[
1.524607,
1.524607,
6.33209798844
],
[
1.524607,
1.524607,
1.85816595888
],
[
1.524607,
... | [
[
3.049214,
0,
1.8671050825076488e-16
],
[
-1.8671050825076488e-16,
3.049214,
1.8671050825076488e-16
],
[
0,
0,
12.66678
]
] | [
73,
73,
73,
42,
42,
42,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.861872 | 0 | 0.0591 | 99 | 99 | [
"Mo",
"N",
"Ta"
] |
mp-1209123 | mp-1209123 | Rh2WO6 | # generated using pymatgen
data_Rh2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62791300
_cell_length_b 4.62791300
_cell_length_c 9.47933800
_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_Rh2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62791300
_cell_length_b 4.62791300
_cell_length_c 9.47933800
_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,
3.1465904143960004
],
[
0,
0,
6.332747585604
],
[
2.3139565,
2.3139565,
7.886259414396
],
[
2.3139565,
2.3139565,
1.5930785856040004
],
[
0,
0,
0
],
[
2.3139565,
2.3139565,
4.739669
],
[
1.400212101454,
1... | [
[
4.627913,
0,
2.8337794210912125e-16
],
[
-2.8337794210912125e-16,
4.627913,
2.8337794210912125e-16
],
[
0,
0,
9.479338
]
] | [
45,
45,
45,
45,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.521291 | 0.0482 | 0.059274 | 136 | 136 | [
"O",
"Rh",
"W"
] |
mp-11750 | mp-11750 | Ti6Si2B | # generated using pymatgen
data_Ti6Si2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78583209
_cell_length_b 6.78583209
_cell_length_c 3.31729100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000086
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti6Si2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78583209
_cell_length_b 6.78583209
_cell_length_c 3.31729100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6586455000000018,
4.475438372620733,
2.5838956387415957
],
[
1.6586455000000004,
1.4012645522078186,
-0.8090204524012342
],
[
1.6586455000000022,
5.876702924828552,
-1.7748750099237198
],
[
8.990519610399355e-16,
2.348271721732241,
1.3557753576687135
... | [
[
3.317291,
0,
2.0312549024951612e-16
],
[
2.2499360870891048e-15,
5.876702924828552,
-3.39291595679168
],
[
0,
0,
6.78583209
]
] | [
22,
22,
22,
22,
22,
22,
14,
14,
5
] | [
1,
1,
1
] | -0.655984 | 0 | 0 | 189 | 189 | [
"Ti",
"Si",
"B"
] |
mp-974411 | mp-974411 | Re3Tc | # generated using pymatgen
data_Re3Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55013980
_cell_length_b 5.55013980
_cell_length_c 4.48437700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999758
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Re3Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55013980
_cell_length_b 5.55013980
_cell_length_c 4.48437700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3632827500000015,
4.008374850068654,
-1.3925690961001977
],
[
3.3632827500000007,
1.5963746569939274,
-6.742602457706603e-8
],
[
3.3632827500000015,
4.008374850068654,
1.3925687574970025
],
[
1.1210942500000003,
0.7981873284969632,
4.1676387930855885
... | [
[
4.484377,
0,
2.745888969610005e-16
],
[
1.8402253506302446e-15,
4.806562178565617,
-2.77507010301461
],
[
0,
0,
5.550139800000001
]
] | [
75,
75,
75,
75,
75,
75,
43,
43
] | [
1,
1,
1
] | 0.000708 | 0 | 0.002453 | 194 | 194 | [
"Re",
"Tc"
] |
mp-1206438 | mp-1206438 | Rb2CuF6 | # generated using pymatgen
data_Rb2CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10557714
_cell_length_b 6.10557714
_cell_length_c 6.10557714
_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_Rb2CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63459000
_cell_length_b 8.63459000
_cell_length_c 8.63459000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.287584908005539,
3.738887144550365,
9.15836571
],
[
1.7625283026685132,
1.2462957148501226,
3.052788570000002
],
[
0,
0,
0
],
[
2.5215928417221556,
3.9117034935543424,
4.367526917864761
],
[
4.528520368951896,
1.073479365846145,
7.84362... | [
[
5.287584908005539,
0,
3.0527885699999993
],
[
1.7625283026685121,
4.985182859400486,
3.0527885699999993
],
[
0,
0,
6.10557714
]
] | [
37,
37,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.277476 | 0 | 0 | 225 | 225 | [
"Cu",
"F",
"Rb"
] |
mp-756696 | mp-756696 | Mg2Mn3O8 | # generated using pymatgen
data_Mg2Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96727955
_cell_length_b 5.96727955
_cell_length_c 5.96727955
_cell_angle_alpha 58.83913192
_cell_angle_beta 58.83913192
_cell_angle_gamma 58.83913192
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86227018
_cell_length_b 5.86227018
_cell_length_c 14.74371703
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8163021995140312,
0.572243661242229,
4.519732572446905
],
[
3.4232911275222047,
2.399793421452949,
5.864044126649231
],
[
5.9463896090945045,
2.409859564322524,
4.321575260963248
],
[
3.4376504208120937,
2.409859564322525,
2.9068444445142454
],
[
... | [
[
5.106307705408103,
0,
2.879554360554208
],
[
1.7412332053638153,
4.800258879148979,
2.879554360554208
],
[
0,
0,
5.96727955
]
] | [
12,
12,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.208108 | 1.125 | 0.041734 | 160 | 160 | [
"Mg",
"Mn",
"O"
] |
mp-866200 | mp-866200 | Li2SmTl | # generated using pymatgen
data_Li2SmTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91517419
_cell_length_b 4.91517419
_cell_length_c 4.91517419
_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_Li2SmTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95110600
_cell_length_b 6.95110600
_cell_length_c 6.95110600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.256665712565602,
3.009917190599404,
7.372761284999998
],
[
1.4188885708552006,
1.0033057301998012,
2.457587095
],
[
2.8377771417104007,
2.0066114603996033,
4.915174189999998
],
[
0,
0,
0
]
] | [
[
4.256665712565601,
0,
2.457587094999999
],
[
1.4188885708552015,
4.013222920799205,
2.457587094999999
],
[
0,
0,
4.915174189999999
]
] | [
3,
3,
62,
81
] | [
1,
1,
1
] | -0.252502 | 0 | 0 | 225 | 225 | [
"Li",
"Sm",
"Tl"
] |
mp-1065609 | mp-1065609 | GdTlTe2 | # generated using pymatgen
data_GdTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56701971
_cell_length_b 8.56701971
_cell_length_c 8.56702007
_cell_angle_alpha 30.57445522
_cell_angle_beta 30.57445522
_cell_angle_gamma 30.57446233
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51752754
_cell_length_b 4.51752754
_cell_length_c 24.48101914
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.1868698416237424,
1.9316363253993507,
5.474592631214226
],
[
4.702003370426919,
2.8499941835839637,
8.498361572112204
],
[
1.6717363128205667,
1.0132784672147372,
2.4508236903162457
]
] | [
[
4.357679783363068,
0,
1.1910825962142246
],
[
2.016059899884418,
3.8632726507987014,
1.1910825962142246
],
[
0,
0,
8.56702007
]
] | [
64,
81,
52,
52
] | [
1,
1,
1
] | -1.288479 | 0.0746 | 0 | 166 | 166 | [
"Gd",
"Te",
"Tl"
] |
mp-1223223 | mp-1223223 | La2BrClO2 | # generated using pymatgen
data_La2BrClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14307900
_cell_length_b 4.14307900
_cell_length_c 7.30543800
_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_La2BrClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14307900
_cell_length_b 4.14307900
_cell_length_c 7.30543800
_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,
1.183437123372
],
[
2.0715395,
2.0715395,
6.067034761116
],
[
2.0715395,
2.0715395,
2.709966836976
],
[
0,
0,
4.685605657068
],
[
2.0715395,
0,
7.287853810733999
],
[
-1.2684521089911544e-16,
2.0715395,
7.28785381073... | [
[
4.143079,
0,
2.536904217982309e-16
],
[
-2.536904217982309e-16,
4.143079,
2.536904217982309e-16
],
[
0,
0,
7.305438
]
] | [
57,
57,
35,
17,
8,
8
] | [
1,
1,
1
] | -3.50272 | 3.8651 | 0.005499 | 99 | 99 | [
"Br",
"Cl",
"La",
"O"
] |
mp-3465 | mp-3465 | LaB2Rh3 | # generated using pymatgen
data_LaB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54110861
_cell_length_b 5.54110861
_cell_length_c 3.13752000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000731
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54110861
_cell_length_b 5.54110861
_cell_length_c 3.13752000
_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
],
[
1.2248205033146525e-15,
3.1991603119409575,
4.081603027868399e-7
],
[
3.1375200000000003,
1.599580155970479,
2.770554509080152
],
[
1.5687600000000008,
2.399370233955718,
1.3852774586202272
],
[
1.5687600000000008,
2.399370233955... | [
[
3.13752,
0,
1.9211769126304017e-16
],
[
1.837230754971979e-15,
4.798740467911436,
-2.7705536927595458
],
[
0,
0,
5.54110861
]
] | [
57,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.65799 | 0 | 0.017608 | 191 | 191 | [
"B",
"La",
"Rh"
] |
mp-1216468 | mp-1216468 | V3Si2Mo3 | # generated using pymatgen
data_V3Si2Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80952539
_cell_length_b 4.80952539
_cell_length_c 4.80952539
_cell_angle_alpha 89.89049130
_cell_angle_beta 90.10950870
_cell_angle_gamma 90.10950870
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3Si2Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79519293
_cell_length_b 6.79519293
_cell_length_c 8.34624882
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.6117183717651073,
2.401348795547004,
4.794636279779903
],
[
0.010286258043024177,
3.607130890661683,
2.4012670461021695
],
[
2.401359660699871,
0.0034051315607846284,
1.1977851577205183
],
[
2.4358629751557337,
2.431220648829537,
2.3690023258904405
]... | [
[
4.809516605357828,
0,
-0.009192379558963626
],
[
0.009174827048573465,
4.8095078542155765,
-0.009192379558963628
],
[
0,
0,
4.80952539
]
] | [
23,
23,
23,
14,
14,
42,
42,
42
] | [
1,
1,
1
] | -0.479123 | 0 | 0 | 155 | 155 | [
"Mo",
"Si",
"V"
] |
mp-625700 | mp-625700 | MoH4O5 | # generated using pymatgen
data_MoH4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99701200
_cell_length_b 6.85192600
_cell_length_c 7.85075702
_cell_angle_alpha 88.79575046
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoH4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85192600
_cell_length_b 3.99701200
_cell_length_c 7.85075702
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.20424954
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6595593823999994,
0.04385634145038465,
2.218903186091861
],
[
2.3374526176,
0.04385634145038465,
6.144281696091862
],
[
3.631249428891999,
3.7337488822426064,
7.225055616058307
],
[
0.26242382285999943,
2.848346754816928,
0.5010451779427899
],
[
... | [
[
3.997012,
0,
2.4474639759767803e-16
],
[
-4.19466793029724e-16,
6.850412597685686,
-0.14400399628220376
],
[
0,
0,
7.85075702
]
] | [
42,
42,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.458941 | 2.3226 | 0.079866 | 7 | 7 | [
"H",
"Mo",
"O"
] |
mp-1188952 | mp-1188952 | Sm2Ge5Pt3 | # generated using pymatgen
data_Sm2Ge5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46652193
_cell_length_b 8.46652193
_cell_length_c 8.46652193
_cell_angle_alpha 136.15596091
_cell_angle_beta 105.31231653
_cell_angle_gamma 90.84179673
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm2Ge5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32185600
_cell_length_b 10.27153200
_cell_length_c 11.88519000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.322415739905964,
6.685958053785531,
6.192626070025793
],
[
4.049823849740816,
1.0854929637805826,
6.869967391162857
],
[
6.103818884838055,
3.118784322212509,
10.232684841766275
],
[
2.2684207048087273,
4.652666695353604,
2.829908619422374
],
[
... | [
[
5.864740554296471,
0,
2.3602291254784586
],
[
2.50749903535031,
7.771451017566113,
2.2358424051034635
],
[
0,
0,
8.466521930606728
]
] | [
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.806701 | 0 | 0.013542 | 72 | 72 | [
"Ge",
"Pt",
"Sm"
] |
mp-976969 | mp-976969 | MgPb5 | # generated using pymatgen
data_MgPb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79843436
_cell_length_b 6.79843436
_cell_length_c 6.79843447
_cell_angle_alpha 52.26883075
_cell_angle_beta 52.26883075
_cell_angle_gamma 52.26882739
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgPb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98912820
_cell_length_b 5.98912820
_cell_length_c 17.56016572
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7090271320665362,
2.4871438473647416,
6.0372996255757485
],
[
0.684522191859234,
1.668112455564448,
7.683107485432404
],
[
3.573718740587272,
2.261570924843475e-17,
8.551843845143342
],
[
3.1598133316865673,
3.306175239165036,
2.6380823905757493
],
... | [
[
5.376818792042271,
0,
2.6380823905757484
],
[
2.0412354720908015,
4.974287694729483,
2.638082390575749
],
[
0,
0,
6.79843447
]
] | [
12,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | 0.031749 | 0 | 0.045856 | 155 | 155 | [
"Mg",
"Pb"
] |
mp-510688 | mp-510688 | HoCoSi | # generated using pymatgen
data_HoCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17833000
_cell_length_b 6.87221700
_cell_length_c 6.88214400
_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_HoCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17833000
_cell_length_b 6.87221700
_cell_length_c 6.88214400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0445825,
1.2896127533519999,
6.7560906504960005
],
[
3.1337474999999997,
5.582604246648,
0.12605334950400054
],
[
1.0445824999999997,
2.146495746648,
3.3150186504960004
],
[
3.1337474999999997,
4.725721253352,
3.5671253495040007
],
[
1.04458249... | [
[
4.17833,
0,
2.55848923014068e-16
],
[
-4.208019276048013e-16,
6.872217,
4.208019276048013e-16
],
[
0,
0,
6.882144
]
] | [
67,
67,
67,
67,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.713485 | 0 | 0 | 62 | 62 | [
"Co",
"Ho",
"Si"
] |
mp-1206749 | mp-1206749 | HoNiAs | # generated using pymatgen
data_HoNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04622556
_cell_length_b 4.04622556
_cell_length_c 3.83265700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999284
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04622556
_cell_length_b 4.04622556
_cell_length_c 3.83265700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9163285000000005,
1.1680447924071127,
2.0231126340346166
],
[
3.832657000000001,
2.3360895848142262,
-2.919307671930808e-7
],
[
0,
0,
0
]
] | [
[
3.832657,
0,
2.3468255636398486e-16
],
[
1.3415819193463497e-15,
3.5041343772213387,
-2.0231132178961504
],
[
0,
0,
4.04622556
]
] | [
67,
28,
33
] | [
1,
1,
1
] | -1.044564 | 0 | 0.004455 | 187 | 187 | [
"As",
"Ho",
"Ni"
] |
mp-545820 | mp-545820 | SnO | # generated using pymatgen
data_SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87120320
_cell_length_b 3.87120320
_cell_length_c 10.22196000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.01850308
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | # generated using pymatgen
data_SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47382400
_cell_length_b 5.47559200
_cell_length_c 10.22196000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
2.8522439086700677,
2.8513229546681162,
8.83032192168
],
[
1.0202094563834427,
1.019880043467938,
1.3916380783200002
],
[
2.9564361389101963,
2.955481542535965,
3.7193419216800008
],
[
0.9160172261433127,
0.9157214556000892,
6.502618078319999
],
[
... | [
[
3.8712032,
0,
2.3704283038644953e-16
],
[
0.0012501650535091777,
3.8712029981360545,
2.3704283038644953e-16
],
[
0,
0,
10.22196
]
] | [
50,
50,
50,
50,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.628876 | 0.7358 | 0.000827 | 64 | 64 | [
"Sn",
"O"
] |
mp-1189575 | mp-1189575 | Ta3Co5B2 | # generated using pymatgen
data_Ta3Co5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39775400
_cell_length_b 8.39775400
_cell_length_c 3.24807500
_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_Ta3Co5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39775400
_cell_length_b 8.39775400
_cell_length_c 3.24807500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2480749999999996,
4.198877,
4.198877000000001
],
[
0,
0,
0
],
[
-4.241654639590249e-16,
6.927147717274001,
2.7282707172740004
],
[
-9.00486638473191e-17,
1.4706062827259998,
5.6694832827259996
],
[
3.248075,
2.728270717274,
1.4706062827... | [
[
3.248075,
0,
1.9888723260702697e-16
],
[
-5.142141278063441e-16,
8.397754,
5.142141278063441e-16
],
[
0,
0,
8.397754
]
] | [
73,
73,
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.387501 | 0 | 0.078394 | 127 | 127 | [
"B",
"Co",
"Ta"
] |
mp-1102211 | mp-1102211 | Ho2Ga8Fe | # generated using pymatgen
data_Ho2Ga8Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24592700
_cell_length_b 4.24592700
_cell_length_c 11.06580300
_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_Ho2Ga8Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24592700
_cell_length_b 4.24592700
_cell_length_c 11.06580300
_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,
7.690910137848
],
[
0,
0,
3.374892862152
],
[
2.1229635,
0,
5.5329015
],
[
-1.299940227490831e-16,
2.1229635,
5.5329015
],
[
2.1229635,
2.1229635,
7.744446492762001
],
[
2.1229635,
2.1229635,
3.3213565072380007
],
... | [
[
4.245927,
0,
2.599880454981662e-16
],
[
-2.599880454981662e-16,
4.245927,
2.599880454981662e-16
],
[
0,
0,
11.065803
]
] | [
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
26
] | [
1,
1,
1
] | -0.445461 | 0 | 0.010049 | 123 | 123 | [
"Fe",
"Ga",
"Ho"
] |
mp-1209277 | mp-1209277 | Rb3Ca2Cl7 | # generated using pymatgen
data_Rb3Ca2Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.22797007
_cell_length_b 14.22797007
_cell_length_c 14.22797007
_cell_angle_alpha 158.09512325
_cell_angle_beta 158.09512325
_cell_angle_gamma 31.17291947
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Rb3Ca2Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40646000
_cell_length_b 5.40646000
_cell_length_c 27.40950400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6183291404246938,
1.6801134803557531,
8.36263797435558
],
[
3.4908716767065706,
3.6241456794676816,
3.810941371443673
],
[
2.554600408565632,
2.6521295799117173,
-1.0271953621003735
],
[
0.5092084994393876,
0.5286489891638027,
2.6313104225256327
],
... | [
[
5.3079826148735245,
0,
-1.0271953615855882
],
[
-0.19878179774225974,
5.304259159823434,
-1.0271953626151584
],
[
0,
0,
14.227970069999998
]
] | [
37,
37,
37,
20,
20,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.544637 | 4.9312 | 0.007207 | 139 | 139 | [
"Ca",
"Cl",
"Rb"
] |
mp-22214 | mp-22214 | Rb2RhF6 | # generated using pymatgen
data_Rb2RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01110693
_cell_length_b 6.01110693
_cell_length_c 4.98691100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998825
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01110693
_cell_length_b 6.01110693
_cell_length_c 4.98691100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4864934439690012,
3.4705146150746806,
-7.117198633038928e-7
],
[
3.5004175560310005,
1.7352573075373403,
3.005553109140069
],
[
0,
0,
0
],
[
1.0798108519190002,
0.815973514237899,
1.413307249617153
],
[
1.0798108519190006,
0.815973514237898... | [
[
4.986911,
0,
3.053602296891363e-16
],
[
1.9930655436665145e-15,
5.20577192261202,
-3.005554532579794
],
[
0,
0,
6.0111069299999995
]
] | [
37,
37,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.49352 | 0 | 0 | 164 | 164 | [
"F",
"Rb",
"Rh"
] |
mp-10644 | mp-10644 | TaTl3Se4 | # generated using pymatgen
data_TaTl3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98297068
_cell_length_b 6.98297068
_cell_length_c 6.98297068
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TaTl3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06324000
_cell_length_b 8.06324000
_cell_length_c 8.06324000
_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
],
[
-8.881784197001252e-16,
5.701571684780564,
-1.6634439026219638e-15
],
[
1.6459019738708736,
2.850785842390282,
4.655313786408662
],
[
4.937705921612624,
2.8507858423902817,
-7.740088570074022e-10
],
[
3.291803947741749,
5.7015716... | [
[
6.583607895483498,
0,
-2.3276568943653446
],
[
-3.291803947741749,
5.701571684780564,
-2.3276568928173282
],
[
0,
0,
6.982970679999999
]
] | [
73,
81,
81,
81,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.83562 | 2.469 | 0 | 217 | 217 | [
"Se",
"Ta",
"Tl"
] |
mp-3217 | mp-3217 | USeO | # generated using pymatgen
data_USeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86285000
_cell_length_b 3.86285000
_cell_length_c 7.09827300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US... | # generated using pymatgen
data_USeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86285000
_cell_length_b 3.86285000
_cell_length_c 7.09827300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US... | [
[
-1.1826567220215882e-16,
1.931425,
5.789770256907
],
[
1.931425,
0,
1.308502743093
],
[
1.931425,
0,
4.472749586213999
],
[
-1.1826567220215882e-16,
1.931425,
2.625523413786
],
[
1.9314249999999997,
1.931425,
2.3653134440431765e-16
],
... | [
[
3.86285,
0,
2.3653134440431765e-16
],
[
-2.3653134440431765e-16,
3.86285,
2.3653134440431765e-16
],
[
0,
0,
7.098273
]
] | [
92,
92,
34,
34,
8,
8
] | [
1,
1,
1
] | -2.665167 | 0 | 0 | 129 | 129 | [
"U",
"Se",
"O"
] |
mp-1221777 | mp-1221777 | MnCd4S5 | # generated using pymatgen
data_MnCd4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.93289130
_cell_length_b 12.93289130
_cell_length_c 9.86549161
_cell_angle_alpha 75.20210669
_cell_angle_beta 75.20210669
_cell_angle_gamma 18.56771722
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MnCd4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 25.52697200
_cell_length_b 4.17281800
_cell_length_c 9.86549161
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.99888096
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.466224207689091,
2.64116379315797,
8.271534168259253
],
[
2.479323360918271,
6.443521022783942,
2.234225501528348
],
[
3.093548146331048,
8.05497780615162,
5.991709986851345
],
[
2.522854403578188,
2.349774319687106,
2.5005241291792175
],
[
1.5... | [
[
4.118159110549526,
0,
-0.6731831910027193
],
[
-0.4118955738570317,
9.52938300316774,
-2.5197472734691435
],
[
0,
0,
12.9328913
]
] | [
25,
25,
48,
48,
48,
48,
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.855335 | 0 | 0.010639 | 8 | 8 | [
"Cd",
"Mn",
"S"
] |
mp-1210521 | mp-1210521 | Na(RuO2)4 | # generated using pymatgen
data_Na(RuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09621850
_cell_length_b 7.09621850
_cell_length_c 7.09621850
_cell_angle_alpha 92.86353438
_cell_angle_beta 92.86353438
_cell_angle_gamma 154.16929500
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na(RuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78168200
_cell_length_b 9.78168200
_cell_length_c 3.17217000
_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
],
[
2.2855769616691357,
5.682077686371127,
4.225364333809081
],
[
2.3523005588487744,
1.2346159873766274,
3.9343779123686997
],
[
3.3678674213230098,
3.309077670700727,
6.601859216499801
],
[
1.2700100991949,
3.6076160030470272,
... | [
[
3.091918346252494,
0,
0.7090158306110375
],
[
1.5459591742654164,
6.916693673747754,
0.3545079155667438
],
[
0,
0,
7.0962185
]
] | [
11,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.434901 | 0 | 0.039741 | 87 | 87 | [
"Na",
"O",
"Ru"
] |
mp-1215472 | mp-1215472 | YbTmS2 | # generated using pymatgen
data_YbTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82553159
_cell_length_b 6.82553159
_cell_length_c 6.82553154
_cell_angle_alpha 33.03889594
_cell_angle_beta 33.03889594
_cell_angle_gamma 33.03889618
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88155398
_cell_length_b 3.88155398
_cell_length_c 19.34144637
_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
],
[
2.709168677640508,
1.6559385226435355,
4.516449810733056
],
[
1.341282320613039,
0.8198386031755879,
2.303075856518629
],
[
4.077055034667977,
2.492038442111482,
6.7298237649474855
]
] | [
[
3.7213361419281337,
0,
1.1036840407330577
],
[
1.6970012133528822,
3.31187704528707,
1.1036840407330577
],
[
0,
0,
6.82553154
]
] | [
70,
69,
16,
16
] | [
1,
1,
1
] | -2.346699 | 0 | 0 | 166 | 166 | [
"S",
"Tm",
"Yb"
] |
mp-27915 | mp-27915 | K2BeO2 | # generated using pymatgen
data_K2BeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82623100
_cell_length_b 7.13114200
_cell_length_c 10.70361429
_cell_angle_alpha 48.57068596
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2BeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13114200
_cell_length_b 5.82623100
_cell_length_c 10.70361429
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.42931404
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0021493257640004,
1.007882860782068,
0.9186354670452129
],
[
4.915264825764,
2.5576227384979124,
3.115672412488985
],
[
3.824081674236,
6.123128337777892,
7.149980292023183
],
[
0.9109661742359999,
4.5733884600620485,
4.952943346579411
],
[
2.5... | [
[
5.826231,
0,
3.5675375726215414e-16
],
[
-4.3664850195001927e-16,
7.13101119855996,
0.04319155214205281
],
[
0,
0,
8.025424206926344
]
] | [
19,
19,
19,
19,
19,
19,
19,
19,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.108722 | 2.9235 | 0 | 14 | 14 | [
"Be",
"K",
"O"
] |
mp-1226054 | mp-1226054 | CoNiTe4 | # generated using pymatgen
data_CoNiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57806557
_cell_length_b 6.57806557
_cell_length_c 6.69015269
_cell_angle_alpha 59.54310424
_cell_angle_beta 59.54310424
_cell_angle_gamma 34.08452833
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoNiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.57843000
_cell_length_b 3.85576000
_cell_length_c 6.69015269
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.01696949
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.3648041743812613,
2.8311315189788235,
5.449375476139555
],
[
0.6608771584461943,
1.1692120192339512,
4.429111529193632
],
[
3.034785354086715,
4.06400436154853,
3.2597737920083896
],
[
4.068731190316329,
4.493051018723698,
... | [
[
3.687021283851522,
0,
1.1281663177630195
],
[
1.0425870649110005,
5.662263037957647,
3.1816247648455205
],
[
0,
0,
6.5889598696705685
]
] | [
27,
28,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.501765 | 0 | 0.004239 | 12 | 12 | [
"Co",
"Ni",
"Te"
] |
mp-1228454 | mp-1228454 | Al2ZnSe4 | # generated using pymatgen
data_Al2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86988600
_cell_length_b 6.51716800
_cell_length_c 6.98723556
_cell_angle_alpha 89.66905177
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51716800
_cell_length_b 3.86988600
_cell_length_c 6.98723556
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.33094823
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9349429999999999,
3.3961373475933954,
1.2057698789307423
],
[
1.9349429999999996,
6.331877042229698,
5.966836653742057
],
[
-2.04012371509039e-16,
3.331774870127131,
4.6024383184455235
],
[
-3.55334745782071e-16,
5.80305678387383,
4.572448801013232
]... | [
[
3.869886,
0,
2.369621751482577e-16
],
[
-3.99054789460583e-16,
6.5170592817197655,
0.03764384111979552
],
[
0,
0,
6.98723556
]
] | [
13,
13,
30,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.052455 | 0.8804 | 0.048319 | 6 | 6 | [
"Al",
"Se",
"Zn"
] |
mp-1114669 | mp-1114669 | Rb2NaGaCl6 | # generated using pymatgen
data_Rb2NaGaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32407628
_cell_length_b 7.32407628
_cell_length_c 7.32407628
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2NaGaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35780801
_cell_length_b 10.35780801
_cell_length_c 10.35780801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1142787059116768,
1.4950208102684637,
3.662038140000001
],
[
6.342836117735031,
4.485062430805393,
10.986114419999998
],
[
4.2285574118233535,
2.9900416205369282,
7.324076279999998
],
[
0,
0,
0
],
[
3.093857858819852,
4.59474911761317,
... | [
[
6.34283611773503,
0,
3.662038139999999
],
[
2.114278705911678,
5.980083241073857,
3.6620381399999986
],
[
0,
0,
7.32407628
]
] | [
37,
37,
11,
31,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.960184 | 2.9117 | 0.056493 | 225 | 225 | [
"Cl",
"Ga",
"Na",
"Rb"
] |
mp-672307 | mp-672307 | NdInPt | # generated using pymatgen
data_NdInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73385757
_cell_length_b 7.73385757
_cell_length_c 4.09866600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999632
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73385757
_cell_length_b 7.73385757
_cell_length_c 4.09866600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.049333,
6.181255769694023e-17,
4.54878433765905
],
[
2.0493330000000007,
2.7583544344066993,
1.592536439006568
],
[
2.049333000000001,
3.9393629388294253,
5.459465148152617
],
[
2.0011928330081165e-32,
4.1324073601939867e-17,
1.9416390799514898
],
... | [
[
4.098666,
0,
2.5097090988370425e-16
],
[
2.5642671089431057e-15,
6.6977173732361255,
-3.8669292151817642
],
[
0,
0,
7.73385757
]
] | [
60,
60,
60,
49,
49,
49,
78,
78,
78
] | [
1,
1,
1
] | -0.949499 | 0 | 0 | 189 | 189 | [
"In",
"Nd",
"Pt"
] |
mp-3228 | mp-3228 | HgSO4 | # generated using pymatgen
data_HgSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92999400
_cell_length_b 4.98348500
_cell_length_c 6.66511000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HgSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92999400
_cell_length_b 4.98348500
_cell_length_c 6.66511000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
4.060579698112,
3.7565509930000003,
3.3325550000000006
],
[
0.8694143018879998,
1.264808493,
1.3068345572134539e-16
],
[
1.5727913358499999,
1.1928469696,
3.332555
],
[
3.3572026641499995,
3.6845894696,
4.311854098428974e-16
],
[
4.04052448251999... | [
[
4.929994,
0,
3.018750685957828e-16
],
[
-3.051504476924424e-16,
4.983485,
3.051504476924424e-16
],
[
0,
0,
6.66511
]
] | [
80,
80,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.555029 | 1.364 | 0 | 31 | 31 | [
"Hg",
"O",
"S"
] |
mp-675880 | mp-675880 | Cu2SnTe3 | # generated using pymatgen
data_Cu2SnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54392993
_cell_length_b 7.54392993
_cell_length_c 7.56374850
_cell_angle_alpha 80.31709408
_cell_angle_beta 80.31709408
_cell_angle_gamma 119.91863318
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu2SnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55320600
_cell_length_b 13.06111000
_cell_length_c 7.56374850
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.63198766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-3.3321248927932667,
5.282749446707633,
-1.0604822583731728
],
[
4.291084367913927,
1.0239029478308486,
-1.0375025359967829
],
[
6.245489682788545,
0.06600484864136225,
2.7213919916268265
],
[
-1.467300790515873,
4.160385882257013,
2.744371714003217
],... | [
[
7.436456793394075,
0,
-1.2688534780395013
],
[
-4.033561727972434,
6.2475010545539655,
-1.2688534780395013
],
[
0,
0,
7.5637485
]
] | [
29,
29,
29,
29,
50,
50,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.347932 | 0 | 0.016678 | 9 | 9 | [
"Cu",
"Sn",
"Te"
] |
mp-1086 | mp-1086 | TaC | # generated using pymatgen
data_TaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16930633
_cell_length_b 3.16930633
_cell_length_c 3.16930633
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaC... | # generated using pymatgen
data_TaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48207600
_cell_length_b 4.48207600
_cell_length_c 4.48207600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaC... | [
[
0,
0,
0
],
[
1.8297998627698846,
1.2938638911787996,
3.169306329999999
]
] | [
[
2.7446997941548275,
0,
1.5846531649999995
],
[
0.9148999313849419,
2.5877277823575993,
1.5846531649999993
],
[
0,
0,
3.1693063299999995
]
] | [
73,
6
] | [
1,
1,
1
] | -0.576272 | 0 | 0 | 225 | 225 | [
"Ta",
"C"
] |
mp-568337 | mp-568337 | ThRh2 | # generated using pymatgen
data_ThRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75265838
_cell_length_b 4.75265838
_cell_length_c 5.96275500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000526
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75265838
_cell_length_b 4.75265838
_cell_length_c 5.96275500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.920006561345657e-15,
2.743948667778422,
1.4906887500000006
],
[
2.376329001070249,
1.3719743338892108,
4.472066250000001
],
[
2.376329001070249,
1.3719743338892108,
1.4906887500000008
],
[
0,
0,
0
],
[
0,
0,
2.9813775
],
[
-1.9... | [
[
4.752658002140499,
0,
1.3463184389172464e-15
],
[
-2.3763290010702502,
4.115923001667632,
2.910163936253922e-16
],
[
0,
0,
5.962755
]
] | [
90,
90,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.820892 | 0 | 0 | 194 | 194 | [
"Th",
"Rh"
] |
mp-6270 | mp-6270 | Ba2LiReO6 | # generated using pymatgen
data_Ba2LiReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82315162
_cell_length_b 5.82315162
_cell_length_c 5.82315162
_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_Ba2LiReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23518000
_cell_length_b 8.23518000
_cell_length_c 8.23518000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.042997233008507,
3.5659375409653107,
8.73472743
],
[
1.680999077669504,
1.1886458469884356,
2.9115758100000004
],
[
0,
0,
0
],
[
3.361998155339006,
2.3772916939768733,
5.823151619999999
],
[
4.9206137761578574,
3.479399368721164,
5.8231... | [
[
5.042997233008508,
0,
2.9115758099999995
],
[
1.6809990776695014,
4.7545833879537485,
2.91157581
],
[
0,
0,
5.823151619999999
]
] | [
56,
56,
3,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.741981 | 1.8665 | 0 | 225 | 225 | [
"Ba",
"Li",
"Re",
"O"
] |
mp-11615 | mp-11615 | TmMnGe | # generated using pymatgen
data_TmMnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80864205
_cell_length_b 6.80864205
_cell_length_c 4.09334300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000053
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmMnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80864205
_cell_length_b 6.80864205
_cell_length_c 4.09334300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0466715000000018,
5.896456949084153,
0.5609368384749666
],
[
2.0466715000000013,
3.434013976749324,
4.826013177299817
],
[
2.0466715000000004,
2.4624429723348302,
1.421692143312548
],
[
5.037722007221981e-16,
1.315823850472874,
6.0489508038378155
],
... | [
[
4.093343,
0,
2.506449701381112e-16
],
[
2.2574990509833888e-15,
5.896456949084153,
-3.404320970456333
],
[
0,
0,
6.80864205
]
] | [
69,
69,
69,
25,
25,
25,
32,
32,
32
] | [
1,
1,
1
] | -0.520502 | 0 | 0.038746 | 189 | 189 | [
"Tm",
"Mn",
"Ge"
] |
mp-13271 | mp-13271 | ErAsPd | # generated using pymatgen
data_ErAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11319400
_cell_length_b 7.01989800
_cell_length_c 7.94386300
_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_ErAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11319400
_cell_length_b 7.01989800
_cell_length_c 7.94386300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0282984999999998,
3.736073954376,
1.5162848501250004
],
[
3.0848955,
3.283824045624,
6.427578149875001
],
[
1.0282985,
0.226124954376,
2.4556466498750003
],
[
3.0848954999999996,
6.793773045624,
5.4882163501250005
],
[
1.0282984999999998,
5... | [
[
4.113194,
0,
2.5186049331860493e-16
],
[
-4.2984478080204536e-16,
7.019898,
4.2984478080204536e-16
],
[
0,
0,
7.943863
]
] | [
68,
68,
68,
68,
33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.187823 | 0.023 | 0 | 62 | 62 | [
"As",
"Er",
"Pd"
] |
mp-10388 | mp-10388 | Nb5(PPd)4 | # generated using pymatgen
data_Nb5(PPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61527235
_cell_length_b 7.61527235
_cell_length_c 7.61527235
_cell_angle_alpha 93.28350677
_cell_angle_beta 93.28350677
_cell_angle_gamma 152.30654485
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb5(PPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45665000
_cell_length_b 10.45665000
_cell_length_c 3.64505600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.655098246497329,
2.2922632105947507,
0.9005641662833179
],
[
3.6535945983587212,
5.101704915755172,
8.023239839560683
],
[
0,
0,
0
],
[
2.9905317838991294,
6.915681904128851,
3.0980031517008846
],
[
2.31816106095692,
0.47828622222107126,
... | [
[
3.539128563021187,
0,
0.8723544371760492
],
[
1.7695642818348636,
7.393968126349923,
0.43617721866795234
],
[
0,
0,
7.61527235
]
] | [
41,
41,
41,
41,
41,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.744276 | 0 | 0.011929 | 87 | 87 | [
"Nb",
"P",
"Pd"
] |
mp-1206170 | mp-1206170 | YCr2Si2C | # generated using pymatgen
data_YCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96542100
_cell_length_b 3.96542100
_cell_length_c 5.25687100
_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_YCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96542100
_cell_length_b 3.96542100
_cell_length_c 5.25687100
_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,
2.6284355
],
[
-1.214060033730424e-16,
1.9827105,
1.214060033730424e-16
],
[
1.9827105,
0,
1.214060033730424e-16
],
[
1.9827104999999998,
1.9827105,
1.4246803803230004
],
[
1.9827104999999998,
1.9827105,
3.8321906196770006
],
[
... | [
[
3.965421,
0,
2.428120067460848e-16
],
[
-2.428120067460848e-16,
3.965421,
2.428120067460848e-16
],
[
0,
0,
5.256871
]
] | [
39,
24,
24,
14,
14,
6
] | [
1,
1,
1
] | -0.433361 | 0 | 0.005109 | 123 | 123 | [
"C",
"Cr",
"Si",
"Y"
] |
mp-865926 | mp-865926 | Cd2PdRh | # generated using pymatgen
data_Cd2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60799993
_cell_length_b 4.60799993
_cell_length_c 4.60799993
_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_Cd2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51669600
_cell_length_b 6.51669600
_cell_length_c 6.51669600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3302150000056376,
0.9406040469400491,
2.3039999649999996
],
[
3.990645000016914,
2.8218121408201498,
6.911999895
],
[
2.6604300000112757,
1.8812080938801,
4.60799993
],
[
0,
0,
0
]
] | [
[
3.9906450000169147,
0,
2.3039999650000005
],
[
1.330215000005637,
3.7624161877602,
2.303999965000001
],
[
0,
0,
4.607999929999999
]
] | [
48,
48,
46,
45
] | [
1,
1,
1
] | -0.256836 | 0 | 0 | 225 | 225 | [
"Cd",
"Pd",
"Rh"
] |
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