positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
1.055545402775484,
1.3813533725,
4.485255492522131,
3.023349366596351,
4.1440601175000005,
2.680634585229623,
0.9279763373054719,
1.3813533725,
1.1634584287023502,
3.1509184320663635,
4.1440601175000005,
6.002431649049404,
3.106670173718741,
2.7536220811562817,
4.691806548996647,
0.972... | [
4.078894769371836,
0,
-0.17066513224824664,
-3.383339972247053e-16,
5.52541349,
3.383339972247053e-16,
0,
0,
7.33655521
] | [
20,
20,
52,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002171018> | CaTeO3 | P2_1/m | Ca-O-Te | 10 | # generated using pymatgen
data_CaTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08246361
_cell_length_b 5.52541349
_cell_length_c 7.33655521
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.39591656
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083547 | null | null | 0.000044 | 3,288.986453 | 77.628204 |
[
1.7090772426846346,
2.6905133558425627,
4.046136705440956,
1.523331282840904,
6.194579570842563,
5.868959367451566,
4.755739808366444,
4.317619074157437,
1.6191071203440877,
4.941485768210175,
0.813552859157437,
-0.20371554166652303,
4.709661501594225,
1.1474391399988737,
3.2103128511693... | [
6.464817051051079,
0,
-1.4172303342149573,
-4.291243474200131e-16,
7.00813243,
4.291243474200131e-16,
0,
0,
7.08247416
] | [
20,
20,
20,
20,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002171019> | CaTeO3 | P2_1/c | Ca-O-Te | 20 | # generated using pymatgen
data_CaTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61833826
_cell_length_b 7.00813243
_cell_length_c 7.08247416
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.36489514
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045705 | null | null | 0.000029 | 3,288.986453 | 69.216095 |
[
2.867358895,
0,
1.7557509463842208e-16,
-1.9815707216163082e-16,
3.236150575,
4.203695575,
-1.9815707216163082e-16,
3.236150575,
1.9815707216163082e-16,
2.867358895,
0,
4.203695575,
2.7890080264582355,
3.226557653850527,
2.1018477875000006,
5.656366921458235,
0.0095929211494725,
6.... | [
5.73471779,
0,
3.5115018927684417e-16,
-3.9631414432326164e-16,
6.47230115,
3.9631414432326164e-16,
0,
0,
8.40739115
] | [
20,
20,
20,
20,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003707265> | CaTeO3 | Pnma | Ca-O-Te | 20 | # generated using pymatgen
data_CaTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73471779
_cell_length_b 6.47230115
_cell_length_c 8.40739115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026344 | null | null | 0.000028 | 3,288.986453 | 79.061523 |
[
4.479183682948104,
2.88895235692465,
9.31925404165626,
1.839237119466301,
1.186258208488619,
2.2791865213951046,
2.637755534755057,
1.7012809941534062,
7.045303129523176,
3.434720364106277,
4.097490491029648,
4.1131375767257135,
5.451257370561546,
2.105822509315182,
4.419446814582654,
... | [
4.7535853689367356,
0,
1.9892577983921154,
1.960565112925989,
4.330445507998791,
1.9892577983921154,
0,
0,
6.67427833
] | [
30,
16,
16,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003495883> | Zn(SO3)2 | R3 | O-S-Zn | 9 | # generated using pymatgen
data_Zn(SO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15303022
_cell_length_b 5.15303022
_cell_length_c 6.67427833
_cell_angle_alpha 67.29189689
_cell_angle_beta 67.29189689
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.092396 | null | null | 0.00005 | 1,048.195982 | 33.90448 |
[
2.0046258886070434,
5.402107628507469,
0.9159058661456758,
-0.779666387695843,
3.9864898877536143,
6.299665521145676,
0.3856973553337568,
0.8569573823332531,
9.851613443854326,
3.169989631636643,
2.2725751230871083,
4.467853788854326,
0.3561927538425938,
3.401602795124588,
2.280068837251... | [
4.72105073,
0,
2.890809832553388e-16,
-2.3307274860591995,
6.259065010840723,
4.0896687664388435e-16,
0,
0,
10.76751931
] | [
80,
80,
80,
80,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-541067 | HgNO2 | P2_1/c | Hg-N-O | 16 | # generated using pymatgen
data_HgNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72105073
_cell_length_b 6.67893595
_cell_length_c 10.76751931
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.42413832
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081816 | 2.0771 | null | null | 2,614.937215 | 13.164765 |
[
0,
0,
0,
2.6623184255348398,
0.9093238383809253,
2.4005255947670054,
0.6877358909248724,
2.7279715151427757,
2.400525595296116,
1.154753672720713,
1.2537647964735592,
4.03063993583396,
2.195300643738999,
2.383530557050142,
0.770411254229161
] | [
3.649609692839824,
0,
-1.0455908407621044,
-0.29955537638011176,
3.6372953535237005,
-1.0455908397038838,
0,
0,
6.89223287052911
] | [
81,
28,
28,
16,
16
] | [
1,
1,
1
] | mp-559492 | Tl(NiS)2 | I4/mmm | Ni-S-Tl | 5 | # generated using pymatgen
data_Tl(NiS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79643400
_cell_length_b 3.79643400
_cell_length_c 6.89223287
_cell_angle_alpha 105.98668370
_cell_angle_beta 105.98668370
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.044559 | 0 | null | 0.000278 | 4,065.04598 | 47.193142 |
[
3.138726175,
3.138726175,
3.1387261750000004,
0,
0,
0,
1.5693630875,
0,
3.138726175,
-1.9219154818068825e-16,
3.138726175,
1.5693630875000002,
3.1387261749999995,
4.7080892625,
4.804788704517206e-16,
4.7080892625,
0,
3.1387261750000004,
-1.9219154818068825e-16,
3.138726175,
4... | [
6.27745235,
0,
3.843830963613765e-16,
-3.843830963613765e-16,
6.27745235,
3.843830963613765e-16,
0,
0,
6.27745235
] | [
81,
81,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm005402904> | Tl(NiS)3 | Pm-3n | Ni-S-Tl | 14 | # generated using pymatgen
data_Tl(NiS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27745235
_cell_length_b 6.27745235
_cell_length_c 6.27745235
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072397 | null | null | -0.000033 | 3,543.011926 | 47.529053 |
[
1.6219935444106948,
3.050937065024627,
0.6020331455080683,
0.8771915121823509,
1.6499795001431257,
4.204730509054888,
-0.3361934625957832,
4.700916565167752,
-1.7745512827370813,
0,
0,
0,
-1.5857859908923062,
2.350458282583876,
-0.5915170942456937,
3.9207293043384923,
0.2661095789393... | [
5.670757038377658,
0,
-1.1830341884913875,
-3.1715719817846124,
4.700916565167752,
-1.1830341884913875,
0,
0,
7.172832031545731
] | [
81,
81,
28,
28,
28,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003342482> | Tl2Ni3S4 | Fmmm | Ni-S-Tl | 9 | # generated using pymatgen
data_Tl2Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79284518
_cell_length_b 5.79284518
_cell_length_c 7.17283203
_cell_angle_alpha 101.78403786
_cell_angle_beta 101.78403786
_cell_angle_gamma 119.62044349
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | -0.000043 | 4,276.166207 | 44.840893 |
[
-0.030396956673296935,
2.31370872962893,
-0.34875702004671766,
0.6724750649777668,
0.39426946653288464,
2.41429719624745,
0.5979542281372185,
5.148183795809733,
-2.2295333098161922,
3.294866591653083,
1.9797981599582115,
0.7319351438354289,
-0.2539393010393809,
4.615815050103907,
2.33877... | [
5.745541286514113,
0,
-1.5947152257900445,
-2.704613995900411,
6.595613210062119,
-3.2199188706607362,
0,
0,
7.88534002
] | [
68,
68,
68,
68,
68,
68,
68,
68,
31,
31,
28,
28
] | [
1,
1,
1
] | alex<agm003739305> | Er4GaNi | C2/c | Er-Ga-Ni | 12 | # generated using pymatgen
data_Er4GaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96274780
_cell_length_b 7.82207952
_cell_length_c 7.88534002
_cell_angle_alpha 114.30820463
_cell_angle_beta 105.51236704
_cell_angle_gamma 102.88990505
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.07854 | null | null | 0.000077 | 2,877.319574 | 73.640656 |
[
2.4694625852850933,
1.473226009167463,
4.700656415140195,
3.297119430364439,
1.9669875255808045,
8.872563095824638,
0.25496473736549696,
0.15210624560405553,
6.734591520437894,
1.3960308850681507,
0.8328407248356974,
1.6285442687846454
] | [
3.352509010284237,
0,
0.7491968437299281,
1.5925416934937326,
2.950106374102654,
0.7491968437299281,
0,
0,
7.87550874
] | [
81,
28,
16,
16
] | [
1,
1,
1
] | alex<agm005113633> | TlNiS2 | R3m | Ni-S-Tl | 4 | # generated using pymatgen
data_TlNiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43520197
_cell_length_b 3.43520197
_cell_length_c 7.87550874
_cell_angle_alpha 77.40289255
_cell_angle_beta 77.40289255
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097784 | null | null | 0 | 4,525.156575 | 66.272285 |
[
2.318639270169206,
1.9433089233244971,
3.365909789999999,
3.821484069830793,
3.886617846648993,
-8.647123680057452e-16,
0,
0,
0,
6.14012334,
2.9149633849867453,
5.048864684999999,
-3.1397310348124203e-32,
5.483683010037223e-16,
3.3659097899999995,
6.14012334,
2.914963384986745,
1.6... | [
6.14012334,
0,
3.7597411973504777e-16,
-3.5698005790557516e-16,
5.829926769973491,
-3.365909790000002,
0,
0,
6.73181958
] | [
81,
81,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182425> | TlNi2S3 | P-3m1 | Ni-S-Tl | 12 | # generated using pymatgen
data_TlNi2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14012334
_cell_length_b 6.73181958
_cell_length_c 6.73181958
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 3,829.905057 | 30.745842 |
[
1.8039897642747669,
4.581100112238474,
6.256991967842765,
0.003947578068515648,
1.9935753199325423,
-0.1875704000280216,
-0.0008801670698102322,
5.419922779362283,
1.140177662966929,
-0.0003654699655797888,
4.157705084212085,
3.3902246720950577,
0.0004317533690947149,
0.6713379387360898,
... | [
3.613419413409424,
0,
-0.00021824075238708053,
-1.8054820710661414,
6.574675432171016,
-2.4414247014328696,
0,
0,
8.51106451
] | [
81,
81,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002181876> | TlNi3S2 | C2/m | Ni-S-Tl | 12 | # generated using pymatgen
data_TlNi3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61341942
_cell_length_b 7.24200781
_cell_length_c 8.51106451
_cell_angle_alpha 109.70149756
_cell_angle_beta 90.00346051
_cell_angle_gamma 104.43529359
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.044233 | null | null | 0.000008 | 3,726.41919 | 69.716988 |
[
3.093000995934628,
2.2195710708716447,
1.3462156662939333,
2.364509466185308,
2.827737886809545,
4.070646336472416,
1.7452108049983592,
3.2726652050189338,
6.386714692250044,
1.1528363694333814,
1.4051063964038437,
2.1453426585447435
] | [
3.222560063072546,
0,
0.8616874684586596,
1.4086864387915785,
3.890030698749553,
1.188508254086946,
0,
0,
6.45674857
] | [
29,
47,
16,
16
] | [
1,
1,
1
] | alex<agm005112138> | CuAgS2 | Cm | Ag-Cu-S | 4 | # generated using pymatgen
data_CuAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33577557
_cell_length_b 4.30456597
_cell_length_c 6.45674857
_cell_angle_alpha 73.97217870
_cell_angle_beta 75.02977895
_cell_angle_gamma 67.20286779
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089266 | null | null | 0.000025 | 1,318.073126 | 37.794571 |
[
0.428053191440388,
3.6760706728024086,
0.9131602277485249,
1.9601097564839698,
2.450713781868272,
-2.355155836990178,
3.4921663215275514,
1.2253568909341361,
0.9131602280098221,
0,
0,
0,
2.2552366872712035,
3.0633922273353402,
2.049890906661183,
0.6849279474547505,
0.6126784454670681... | [
5.024222886571133,
0,
-2.3551558367288807,
-1.1040033736031933,
4.9014275637365445,
-2.355155837251475,
0,
0,
6.5366321297387024
] | [
29,
29,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002881915> | CuAgS2 | I-42d | Ag-Cu-S | 8 | # generated using pymatgen
data_CuAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54883543
_cell_length_b 5.54883543
_cell_length_c 6.53663213
_cell_angle_alpha 115.11531507
_cell_angle_beta 115.11531507
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091459 | null | null | -0.000001 | 1,318.073126 | 53.799747 |
[
-2.1869018068974606e-16,
3.571481685037787,
2.3336143847666717,
0,
0,
0,
2.0654185001652525,
5.35722252755668,
-0.5405276878499925,
2.143580709834747,
1.7857408425188934,
5.207756457383336,
1.3630500908149383,
1.8107023565934246,
2.769128105797898,
1.3630500908149383,
1.7607793284443... | [
4.20899921,
0,
2.577268705070119e-16,
-4.373803613794921e-16,
7.142963370075574,
-3.414669760466657,
0,
0,
8.08189853
] | [
29,
29,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002237437> | CuAgS4 | P2/c | Ag-Cu-S | 12 | # generated using pymatgen
data_CuAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20899921
_cell_length_b 7.91718986
_cell_length_c 8.08189853
_cell_angle_alpha 115.54997562
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.01708 | null | null | -0 | 1,250.005773 | 23.110462 |
[
4.240418559370169,
1.72778087,
2.194836496865821,
0.2302188722244106,
5.1833426099999995,
5.176544589806428,
2.23531871579729,
3.45556174,
-0.20538465166387534,
2.23531871579729,
0,
-0.20538465166387557,
2.8013713801129674,
6.813959511216036,
2.181367955241541,
1.6692660514816113,
3.... | [
4.47063743159458,
0,
-0.41076930332775113,
-4.231842624147058e-16,
6.91112348,
4.231842624147058e-16,
0,
0,
7.78215039
] | [
29,
29,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002237436> | CuAgS4 | P2_1/m | Ag-Cu-S | 12 | # generated using pymatgen
data_CuAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48946884
_cell_length_b 6.91112348
_cell_length_c 7.78215039
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.24968777
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.052516 | null | null | -0.000171 | 1,250.005773 | 23.91658 |
[
1.5524904692769113,
0.08314511916493411,
2.914777758040159,
-0.25613272901061185,
1.5334718103591516,
-0.31823613195984,
2.6012143732225623,
5.096713310385098,
-0.6355371859585043,
4.409837571510086,
3.6463866191908814,
2.5974767040414957,
2.985589307340099,
1.8612172517649914,
-0.476886... | [
5.30661168046026,
0,
-2.0933936039591727,
-1.1529068379607859,
5.179858429550032,
-2.0933936039591727,
0,
0,
6.46602778
] | [
29,
29,
29,
29,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003394352> | Cu2AgS2 | C2/c | Ag-Cu-S | 10 | # generated using pymatgen
data_Cu2AgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70459677
_cell_length_b 5.70459677
_cell_length_c 6.46602778
_cell_angle_alpha 111.52862978
_cell_angle_beta 111.52862978
_cell_angle_gamma 93.05746548
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.097302 | null | null | -0.000104 | 1,356.726098 | 55.969967 |
[
2.4212290711639963,
1.328279489874127,
6.360183577818491,
2.422465278836003,
1.328279489874127,
2.9193336228184905,
4.746535895956937,
0.8549574101781708,
1.9349905285152604,
0.09715845404306245,
0.8549574101781708,
5.375840483515261,
1.3631627415243526,
3.3696150900403143,
1.18097891678... | [
4.84369435,
0,
2.9659073908878097e-16,
-3.696822447668611e-16,
6.0373692239141645,
-2.105321448992339,
0,
0,
6.88169991
] | [
29,
29,
29,
29,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002181525> | Cu2AgS2 | Pc | Ag-Cu-S | 10 | # generated using pymatgen
data_Cu2AgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84369435
_cell_length_b 6.39391942
_cell_length_c 6.88169991
_cell_angle_alpha 109.22443172
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096081 | null | null | -0.000078 | 1,356.726098 | 43.023746 |
[
7.969739939281759,
6.004138298222603,
4.18611980187265,
0.6029635887264833,
0.4542528116460327,
6.421385898304097,
1.615332960986194,
4.171512082780855,
6.541236269031806,
5.189493969892013,
2.0303876408583683,
1.0341622800883727,
2.3501810398199106,
1.7705486121810678,
8.325950924418985... | [
6.719120819399252,
0,
1.0341622800883727,
1.85358270860899,
6.458391109868636,
1.0341622800883727,
0,
0,
8.53918114
] | [
29,
29,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003563782> | CuAg5S3 | C2/m | Ag-Cu-S | 18 | # generated using pymatgen
data_CuAg5S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79824067
_cell_length_b 6.79824067
_cell_length_c 8.53918114
_cell_angle_alpha 81.25007769
_cell_angle_beta 81.25007769
_cell_angle_gamma 72.98487734
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084021 | null | null | -0.000118 | 1,354.049167 | 32.618332 |
[
1.75203239653729,
3.470147965463989,
6.469018532490854,
2.7402572461467263,
6.253888939244596,
0.7668397849172727,
3.503045157623161,
4.364029521275084,
3.58327707319626,
4.541823187039851,
1.4119603203526483,
7.418750912240942,
0.8830362171124447,
2.0228296097504357,
3.260429192581782,
... | [
4.718997105963064,
0,
-1.278066470156619,
-0.33291573122745827,
6.3868591310255205,
-1.2292227430075966,
0,
0,
9.350995478942256
] | [
68,
68,
68,
68,
68,
68,
68,
68,
31,
31,
28
] | [
1,
1,
1
] | alex<agm003530357> | Er8Ga2Ni | C2/m | Er-Ga-Ni | 11 | # generated using pymatgen
data_Er8Ga2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88900681
_cell_length_b 6.51258712
_cell_length_c 9.35099548
_cell_angle_alpha 100.87959309
_cell_angle_beta 105.15412185
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.068684 | null | null | -0 | 2,929.942259 | 79.32122 |
[
1.75585669434625,
0,
8.314711449985777,
0.38381034296785815,
3.5269691039467492,
1.8175015454157388,
0.5892750362041758,
0.7316422786023427,
2.7904623762614844,
2.3914382751243726,
5.5201310221119675,
2.6389504342447863,
1.4903566556642742,
3.1258866503571556,
-1.628045575061107,
2.596... | [
3.5117133886925,
0,
-0.7415850212854135,
-0.5310000773639515,
6.251773300714311,
-2.5145061288368002,
0,
0,
8.685503960628484
] | [
29,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003658427> | CuAg5S4 | C2/m | Ag-Cu-S | 10 | # generated using pymatgen
data_CuAg5S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58916136
_cell_length_b 6.75939136
_cell_length_c 8.68550396
_cell_angle_alpha 111.83912999
_cell_angle_beta 101.92422640
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.095859 | null | null | -0.000052 | 1,338.522076 | 59.642612 |
[
-0.29039203888359344,
1.6375720404025054,
3.4100030627441935,
-0.6523290680116832,
3.6785989279340057,
0.6606567384879793,
2.2302007788647185,
4.076078398894589,
2.7323561594594823,
1.794094166713404,
1.2400925694419214,
0.6844220198747653,
0.6655927797581879,
2.1499392821598104,
-0.3461... | [
4.967016052473399,
0,
-0.6538816218979255,
-0.9427211068952767,
5.316170968336511,
-1.5452194787678266,
0,
0,
5.61587928
] | [
49,
49,
32,
32,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5280 | In2Ge2O7 | C2/m | Ge-In-O | 11 | # generated using pymatgen
data_In2Ge2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00987122
_cell_length_b 5.61587928
_cell_length_c 5.61587928
_cell_angle_alpha 105.97106263
_cell_angle_beta 97.49956406
_cell_angle_gamma 97.49956406
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.7955 | null | -0 | 1,625.144225 | 91.094154 |
[
2.0112875038302525,
3.8240152821382702,
4.291670341987051,
2.0112875038302525,
3.8240152821382702,
0.7463174330129505,
-4.5355737212988053e-10,
1.4827216019312943,
5.784305208012951,
-4.5355737212988053e-10,
1.4827216019312943,
9.32965811698705,
2.0112875039500815,
3.4322809868089577,
7.... | [
4.02257501,
0,
2.463116805163316e-16,
-2.011287506623305,
5.306736884069564,
3.4749951104535194e-16,
0,
0,
10.07597555
] | [
49,
49,
49,
49,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003472357> | In2GeO5 | Cmcm | Ge-In-O | 16 | # generated using pymatgen
data_In2GeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02257501
_cell_length_b 5.67509769
_cell_length_c 10.07597555
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.75703131
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.091421 | null | null | -0 | 1,667.097859 | 127.577446 |
[
0.4042137954126941,
3.722947105890557,
0.8472584836624749,
1.9687199500920272,
2.4819647372603706,
-2.4320484761261856,
0,
0,
0,
2.318167028273473,
2.9493633726517694,
1.8876230446847904,
1.067451750518394,
4.28423350336304,
-1.294955367548889,
3.9452714868867256,
2.03530539921352,
... | [
5.0977322594506935,
0,
-2.432048475914846,
-1.1602923592666392,
4.963929474520742,
-2.432048476337525,
0,
0,
6.55861391978866
] | [
31,
31,
80,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-4809 | Ga2HgS4 | I-4 | Ga-Hg-S | 7 | # generated using pymatgen
data_Ga2HgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64816200
_cell_length_b 5.64816200
_cell_length_c 6.55861392
_cell_angle_alpha 115.50508079
_cell_angle_beta 115.50508079
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.5714 | null | -0 | 2,167.510293 | 40.162552 |
[
2.64341487,
0,
2.966067055,
-1.6186247796820083e-16,
2.64341487,
2.966067055,
0,
0,
0,
3.849498281220252,
1.437331458779748,
4.341310146440834,
1.437331458779748,
1.437331458779748,
1.590823963559166,
1.4373314587797479,
3.849498281220252,
4.341310146440834,
3.8494982812202516,
... | [
5.28682974,
0,
3.2372495593640167e-16,
-3.2372495593640167e-16,
5.28682974,
3.2372495593640167e-16,
0,
0,
5.93213411
] | [
31,
31,
80,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003449932> | Ga2HgS4 | P-42m | Ga-Hg-S | 7 | # generated using pymatgen
data_Ga2HgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28682974
_cell_length_b 5.28682974
_cell_length_c 5.93213411
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.017868 | null | null | -0 | 2,167.510293 | 37.893867 |
[
0.011488839169823921,
1.2912588478032194,
7.977028924740777e-17,
3.4283455991698237,
5.906976192196781,
4.2885480750000005,
3.5083979744685654,
5.992815360995833,
5.817815249646311e-16,
0.010023690991135701,
4.8744758265116115,
6.473231042507648,
3.4268804509911357,
2.3237592134883887,
6... | [
6.83371352,
0,
4.184442694278996e-16,
-4.40764775062316e-16,
7.19823504,
4.40764775062316e-16,
0,
0,
8.57709615
] | [
31,
31,
80,
80,
80,
80,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003557148> | GaHg3S4 | Pmn2_1 | Ga-Hg-S | 16 | # generated using pymatgen
data_GaHg3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83371352
_cell_length_b 7.19823504
_cell_length_c 8.57709615
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089644 | null | null | -0.000154 | 2,658.596717 | 29.994383 |
[
4.70891232646476,
4.121169353190656,
0.29427012132393243,
1.6688639322494243,
3.139938030547271,
2.636941704491016,
1.0231949734759767,
5.018320966628813,
-0.8205868442539789,
5.23847400321986,
2.1814847452485395,
3.73765545795086,
5.823850010577865,
0.23448615890483887,
0.27260926121411... | [
6.684157925440014,
0,
-1.1383169384767193,
-1.7468179379621531,
5.675029796387246,
-3.409973833106945,
0,
0,
6.84728104
] | [
31,
31,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002207644> | GaCu2Se3 | Cc | Cu-Ga-Se | 12 | # generated using pymatgen
data_GaCu2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78039325
_cell_length_b 6.84728104
_cell_length_c 6.84728104
_cell_angle_alpha 119.86803802
_cell_angle_beta 99.66479077
_cell_angle_gamma 99.66479077
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000001 | 1,782.78214 | 59.096352 |
[
1.3655872185867766,
3.7415449642613026,
4.572749745455746,
0.3386497304847405,
2.1548693327773556,
1.133988626453198,
3.0551095575058316,
0.4467317821742981,
3.3974042265977418,
3.740599180601602,
0.04631320911865219,
5.692806794728724,
2.053350135033629,
3.3942139970302043,
0.0429533494... | [
3.746885465775385,
0,
-1.118954496704247,
-0.6882201212358924,
5.070352603058882,
-2.3045458748395498,
0,
0,
6.832811289999261
] | [
31,
29,
29,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003424504> | GaCu2Se3 | Imm2 | Cu-Ga-Se | 6 | # generated using pymatgen
data_GaCu2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91039766
_cell_length_b 5.61186726
_cell_length_c 6.83281129
_cell_angle_alpha 114.24603819
_cell_angle_beta 106.62751328
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.000504 | null | null | 0.000018 | 1,782.78214 | 59.3834 |
[
3.6565187147922513,
0.87147376958146,
1.5094368463786598,
3.656518714792252,
0.8714737695814597,
6.182235253621339,
3.656518714792251,
4.918235897017084,
3.8458360499999986,
5.522932236709734,
2.6919538006588016e-32,
3.381820642797155e-16,
1.7894018264065559,
5.543837192713513,
1.9105355... | [
7.25943305,
0,
4.445120724153504e-16,
-4.0787984868256034e-16,
6.661183436180002,
-3.8458360500000026,
0,
0,
7.6916721
] | [
41,
41,
41,
34,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002185701> | Nb3SeI7 | P3m1 | I-Nb-Se | 11 | # generated using pymatgen
data_Nb3SeI7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25943305
_cell_length_b 7.69167210
_cell_length_c 7.69167210
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.003375 | null | null | 0.000007 | 5,510.983262 | 11.511631 |
[
2.88923175,
0.19758721999800002,
2.3759479558560006,
0.9630772499999997,
6.192271780002001,
5.084068044144001,
0.9630772499999998,
2.997342280002,
6.105955955856,
2.88923175,
3.3925167199980004,
1.3540600441440005,
0.9630772499999999,
1.601669277222,
0.9098683114560002,
2.8892317499999... | [
3.852309,
0,
2.3588589430882707e-16,
-3.912660185676454e-16,
6.389859,
3.912660185676454e-16,
0,
0,
7.460016
] | [
22,
22,
22,
22,
33,
33,
33,
33,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-505540 | TiAsRh | Pnma | As-Rh-Ti | 12 | # generated using pymatgen
data_TiAsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85230900
_cell_length_b 6.38985900
_cell_length_c 7.46001600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004993 | 0 | 178.456218 | -0 | 5,314.793785 | 178.748459 |
[
1.4060566060520454,
0.9942321608715423,
2.43536148,
2.8121132121040913,
1.9884643217430864,
4.870722960000001,
4.914907128654796,
3.475364129746943,
8.51286881260534,
4.914907128654796,
3.475364129746943,
6.09930006739466,
2.8246952815222164,
3.4753641297469433,
7.306084439999999,
4.21... | [
4.218169818156136,
0,
2.4353614799999996,
1.4060566060520465,
3.976928643486173,
2.4353614799999996,
0,
0,
4.87072296
] | [
68,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002295311> | ErGaNi4 | F-43m | Er-Ga-Ni | 6 | # generated using pymatgen
data_ErGaNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87072296
_cell_length_b 4.87072296
_cell_length_c 4.87072296
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.016277 | null | null | -0.000024 | 2,126.391292 | 142.327576 |
[
1.8726069249999993,
5.658234202584311,
-0.5852801815651025,
1.8726069249999995,
2.32224959572521,
5.19281465078255,
1.8726069249999995,
3.3359846068591015,
1.9260316107825495,
1.8726069249999997,
8.270495921960957e-33,
1.1466410383812087e-16,
3.7452138499999994,
3.7721561350562074,
-1.15... | [
3.74521385,
0,
2.293282076762418e-16,
-3.464669202510477e-16,
5.658234202584311,
-3.2667830400000017,
0,
0,
6.53356608
] | [
22,
22,
22,
33,
33,
33,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002321906> | TiAsRh | P-62m | As-Rh-Ti | 9 | # generated using pymatgen
data_TiAsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74521385
_cell_length_b 6.53356608
_cell_length_c 6.53356608
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046916 | null | null | 0.000013 | 5,314.793785 | 175.019165 |
[
2.4097520186826404,
1.703951993388468,
4.173812930000001,
0,
0,
0,
1.20487600934132,
0.8519759966942334,
2.086906465
] | [
3.614628028023961,
0,
2.0869064650000007,
1.2048760093413198,
3.407903986776935,
2.0869064650000007,
0,
0,
4.17381293
] | [
22,
33,
45
] | [
1,
1,
1
] | alex<agm003608379> | TiAsRh | F-43m | As-Rh-Ti | 3 | # generated using pymatgen
data_TiAsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17381293
_cell_length_b 4.17381293
_cell_length_c 4.17381293
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 5,314.793785 | 158.049957 |
[
1.0491495305393626,
3.4929722854478302,
2.333977067266852,
-0.36306531997220765,
1.7464861427239147,
3.9396745326735476,
0.7086755097171437,
0.8764190214827777,
1.5765458976397453,
2.115754191305997,
2.616553263965052,
-0.04057768018887633
] | [
3.550560340967556,
0,
-1.5960176996319668,
-0.7261306399444155,
3.4929722854478302,
-1.615377231181424,
0,
0,
4.7473631482642595
] | [
22,
33,
45,
45
] | [
1,
1,
1
] | alex<agm002383641> | TiAsRh2 | I4/mmm | As-Rh-Ti | 4 | # generated using pymatgen
data_TiAsRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89278194
_cell_length_b 3.91632030
_cell_length_c 4.74736315
_cell_angle_alpha 114.36029342
_cell_angle_beta 114.20446532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.082686 | null | null | -0.000002 | 6,155.703172 | 198.415009 |
[
-9.889117919150145e-17,
1.6150155172961436,
0.9324296436563505,
-2.7768709370648625e-16,
4.53497439261382,
4.483127973656348,
1.6435835590684623e-33,
7.908664917242177e-18,
5.236537372687296,
1.67329798,
4.7103001456701106e-17,
2.931129877001639,
1.6732979799999999,
2.5384329352749773,
-... | [
3.34659596,
0,
2.049199015226732e-16,
-3.765782728979878e-16,
6.149989909909963,
-3.550698330000002,
0,
0,
7.101396659999999
] | [
22,
22,
22,
22,
22,
22,
33,
33,
45
] | [
1,
1,
1
] | alex<agm002244727> | Ti6As2Rh | P-62m | As-Rh-Ti | 9 | # generated using pymatgen
data_Ti6As2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34659596
_cell_length_b 7.10139666
_cell_length_c 7.10139666
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.064553 | null | null | 0.00006 | 3,485.762682 | 143.31636 |
[
0,
0,
0,
3.22486189584425,
2.1087095398540123,
5.147187644011442,
1.612430947922125,
1.0543547699270062,
2.57359382200572,
4.837292843766375,
3.1630643097810185,
7.720781466017163,
3.5700034661414377,
3.1630643097810185,
7.156811115957147,
3.499453405683948,
0.10659332722684348,
6.... | [
4.603728981346903,
0,
2.048755944011442,
1.845994810341597,
4.217419079708025,
2.048755944011442,
0,
0,
6.1968634
] | [
81,
81,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002137945> | TlBO3 | R-3c | B-O-Tl | 10 | # generated using pymatgen
data_TlBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03901989
_cell_length_b 5.03901989
_cell_length_c 6.19686340
_cell_angle_alpha 66.00993303
_cell_angle_beta 66.00993303
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0 | null | null | 0.000016 | 5,220.941136 | 76.233063 |
[
2.4647821793762374,
0.5359837929967728,
2.046190842174409,
5.037387549376238,
2.1150323944102256,
0.02852296529065784,
2.069391771286975,
4.215639381536112,
1.827906454936988,
4.641997141286975,
2.787461452665201,
3.6527956489604088,
5.037387549376238,
6.467117041204542,
3.43451126172298... | [
5.14521074,
0,
3.150532931839792e-16,
-4.288162510355399e-16,
7.003100834201314,
-1.7338404261026035,
0,
0,
7.21454253
] | [
81,
81,
81,
81,
81,
81,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003568440> | Tl3BO6 | Cmc2_1 | B-O-Tl | 20 | # generated using pymatgen
data_Tl3BO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14521074
_cell_length_b 7.21454253
_cell_length_c 7.21454253
_cell_angle_alpha 103.90576785
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091622 | null | null | 0.000048 | 5,632.409797 | 84.327232 |
[
4.306743819926963,
6.921803546878795,
1.2855176148307916,
2.5664867637325908,
2.335275697638641,
6.84481687109716,
-1.0824553503531786,
8.231303496852762,
7.311418965489282,
7.955685934012732,
1.0257757476646754,
0.8189155204386704,
0.9075675959220808,
8.67473212627956,
5.864428096723924... | [
8.1245697374056,
0,
-2.6563585000616,
-1.2513391537460474,
9.257079244517437,
-0.15847125401044793,
0,
0,
10.94516424
] | [
52,
52,
79,
79,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-541134 | TeAuBr8 | P-1 | Au-Br-Te | 20 | # generated using pymatgen
data_TeAuBr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54779936
_cell_length_b 9.34261628
_cell_length_c 10.94516424
_cell_angle_alpha 90.97190864
_cell_angle_beta 108.10535049
_cell_angle_gamma 97.00961047
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0.8075 | null | null | 5,429.46165 | 2.790125 |
[
2.347641463497503,
0.07922681866352806,
1.0989466555904948,
3.870052846415761,
3.4727966859578325,
4.989004860590495,
2.8791822863290246,
7.0248201905791925,
6.681169754409505,
1.3567709034107664,
3.6312503232848887,
2.7911115494095053,
2.3760181777308036,
5.4484004751785715,
1.026337007... | [
7.20856487,
0,
4.413972947245778e-16,
-1.9817411201734725,
7.104047009242721,
4.516057630713098e-16,
0,
0,
7.78011641
] | [
52,
52,
52,
52,
79,
79,
79,
79,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002139296> | TeAuBr | P2_1/c | Au-Br-Te | 12 | # generated using pymatgen
data_TeAuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20856487
_cell_length_b 7.37528181
_cell_length_c 7.78011641
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.58694729
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 3,395.906338 | 11.350241 |
[
1.8920542450651343,
1.6243702548299381,
1.5695206373171378,
2.7604752369990795,
2.0711758951465997,
7.595501144948765,
4.368425931720508,
4.41414765529434,
10.401886693048429,
3.5000049397865625,
3.967342014977679,
4.375906185416801,
3.472917485590463,
0.4723742951627845,
4.4938332520622... | [
4.279354425441889,
0,
0.9829526862393914,
1.9811257513437528,
6.038517910124279,
1.1817413941261745,
0,
0,
9.80671325
] | [
60,
60,
60,
60,
21,
21,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm003404834> | Nd2ScGe2 | C2/m | Ge-Nd-Sc | 10 | # generated using pymatgen
data_Nd2ScGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39079381
_cell_length_b 6.46413726
_cell_length_c 9.80671325
_cell_angle_alpha 79.46623001
_cell_angle_beta 77.06375278
_cell_angle_gamma 70.14583668
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.057087 | null | null | -0 | 2,867.300836 | 68.073692 |
[
2.529532622595,
2.419762341471,
5.5904032500000005,
2.741260377405,
3.392656658529,
1.8634677500000005,
0.10586387740499968,
5.3259718414710004,
5.5904032500000005,
5.164929122595,
0.486447158529,
1.8634677500000005,
2.6353965,
0,
3.7269355,
2.6353965,
0,
1.6137149441045688e-16,
... | [
5.270793,
0,
3.2274298882091376e-16,
-3.55908016182663e-16,
5.812419,
3.55908016182663e-16,
0,
0,
7.453871
] | [
69,
69,
69,
69,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-554270 | TmMnO3 | Pnma | Mn-O-Tm | 20 | # generated using pymatgen
data_TmMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27079300
_cell_length_b 5.81241900
_cell_length_c 7.45387100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.041079 | 0.3708 | null | 0.070075 | 2,378.278405 | 151.251984 |
[
-7.689797496932054e-17,
1.255839235,
4.61058756694825,
-2.306939249079616e-16,
3.7675177050000004,
1.8794002730517507,
1.9853870999999998,
3.7675177050000004,
4.252276766099175,
1.9853871,
1.255839235,
2.237711073900826,
-2.306939249079616e-16,
3.7675177050000004,
5.62894453889833,
-7.... | [
3.9707742,
0,
2.431397957083446e-16,
-3.0759189987728217e-16,
5.02335694,
3.0759189987728217e-16,
0,
0,
6.48998784
] | [
68,
68,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002226009> | ErGaNi2 | Pmma | Er-Ga-Ni | 8 | # generated using pymatgen
data_ErGaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97077420
_cell_length_b 5.02335694
_cell_length_c 6.48998784
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010099 | null | null | -0 | 2,333.887182 | 116.951302 |
[
0,
0,
5.68268311,
0,
0,
0,
1.7868792249999996,
1.0316552015630998,
2.841341555000001,
-2.5359281711582546e-16,
2.063310403126199,
8.524024665,
-2.5359281711582546e-16,
2.063310403126199,
6.620124087899596,
1.7868792249999996,
1.0316552015630998,
0.9374409778995956,
1.786879224999... | [
3.5737584500000006,
0,
1.0123633754636579e-15,
-1.7868792250000012,
3.0949656046892993,
2.1882959233591533e-16,
0,
0,
11.36536622
] | [
69,
69,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002171784> | TmMnO3 | P6_3/mmc | Mn-O-Tm | 10 | # generated using pymatgen
data_TmMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57375845
_cell_length_b 3.57375845
_cell_length_c 11.36536622
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.027254 | null | null | 0.06364 | 2,378.278405 | 139.947021 |
[
5.84193461568991,
3.8473480578816397,
3.8454682961630713,
2.924526491054294,
1.9260180155666407,
10.210938224124853,
8.280737796202827,
5.453481179416731,
6.82023257570157,
0.4857233105413755,
0.3198848940315494,
7.236173944586353,
3.036594819440205,
0.4520256967206337,
7.859539534467933... | [
6.284325842119853,
0,
2.8802183451439616,
2.4821352646243504,
5.77336607344828,
2.8802183451439616,
0,
0,
8.29596983
] | [
24,
24,
32,
32,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-541449 | CrGeTe3 | R-3 | Cr-Ge-Te | 10 | # generated using pymatgen
data_CrGeTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91291610
_cell_length_b 6.91291610
_cell_length_c 8.29596983
_cell_angle_alpha 65.37717108
_cell_angle_beta 65.37717108
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 13.581401 | 0.019935 | 4,388.572295 | 12.544132 |
[
0.684899018682085,
0.0255691820161281,
3.462981213584718,
3.2642502274991734,
3.4971994770161285,
6.130321984633803,
2.5505961894278837,
3.2936605006919084,
2.5219498605281556,
1.3985530567533742,
6.765290795691909,
7.071353337690366,
0.3158501528136121,
1.9998774848981615,
1.59699924619... | [
3.9491492461812583,
0,
-0.7810520117814784,
-4.251520928594732e-16,
6.94326059,
4.251520928594732e-16,
0,
0,
10.37435521
] | [
24,
24,
32,
32,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003732793> | CrGeTe3 | Cmc2_1 | Cr-Ge-Te | 10 | # generated using pymatgen
data_CrGeTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02564554
_cell_length_b 6.94326059
_cell_length_c 10.37435521
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.18742621
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.083424 | null | null | 0.01811 | 4,388.572295 | 25.12418 |
[
0.7329515169429326,
4.172225071264562,
1.4943685421399382,
4.007846596942932,
8.274145820835429,
5.576591863099017,
2.541943563057067,
0.02343477389789939,
2.0274098570602868,
5.816838643057067,
4.125355523468764,
6.109633178019365,
0.9789262009877667,
6.7084561710040225,
3.9955256294370... | [
6.54979016,
0,
4.010589777265415e-16,
-5.08080275800368e-16,
8.297580594733327,
-1.066082629840697,
0,
0,
8.67008435
] | [
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | mp-504985 | Ba(GaPt)2 | P2_1/c | Ba-Ga-Pt | 20 | # generated using pymatgen
data_Ba(GaPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54979016
_cell_length_b 8.36578603
_cell_length_c 8.67008435
_cell_angle_alpha 97.32131768
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | null | 6,194.443437 | 85.560349 |
[
-1.3886260625751484e-16,
2.26779846,
7.945761041503368,
2.26779846,
0,
2.5992292884966317,
-1.3886260625751484e-16,
2.26779846,
1.243945056773615,
0,
0,
5.272495165,
2.26779846,
0,
9.301045273226386,
2.26779846,
2.26779846,
5.272495165,
2.26779846,
0,
6.579839445335061,
2.2... | [
4.53559692,
0,
2.777252125150297e-16,
-2.777252125150297e-16,
4.53559692,
2.777252125150297e-16,
0,
0,
10.54499033
] | [
56,
56,
31,
31,
31,
31,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002212970> | Ba(GaPt)2 | P4/nmm | Ba-Ga-Pt | 10 | # generated using pymatgen
data_Ba(GaPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53559692
_cell_length_b 4.53559692
_cell_length_c 10.54499033
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.021234 | null | null | -0.000001 | 6,194.443437 | 96.910866 |
[
0,
0,
0,
2.311476756026684,
2.6712046724137766,
-0.2556321316589878,
1.2952766428039617,
1.4968565817731605,
3.417597275860537,
3.0075576273308604,
1.0420153135467343,
1.5809825720703312,
0.5991957714997841,
3.1260459406402035,
1.5809825721312176
] | [
4.211738555246399,
0,
-1.5962579079905554,
-0.6049851564157541,
4.168061254186938,
-1.596257907868783,
0,
0,
6.354480960060887
] | [
56,
31,
31,
78,
78
] | [
1,
1,
1
] | alex<agm002921516> | Ba(GaPt)2 | I4/mmm | Ba-Ga-Pt | 5 | # generated using pymatgen
data_Ba(GaPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50408492
_cell_length_b 4.50408492
_cell_length_c 6.35448096
_cell_angle_alpha 110.75681518
_cell_angle_beta 110.75681518
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.072856 | null | null | 0.000007 | 6,194.443437 | 83.940994 |
[
0,
0,
0,
4.20221056,
3.4610154270061604,
1.4782623446456362,
2.1011052799999996,
1.2962093541694482,
2.245100458667525,
4.20221056,
6.021440914848298,
-2.317140995303198e-15,
4.20221056,
3.4610154270061604,
-1.4782623446456378,
2.101105279999999,
3.879317176091414,
3.73645845499999... | [
4.20221056,
0,
2.5731118558236036e-16,
-3.9627953178973216e-16,
6.471735884430309,
-3.7364584550000024,
0,
0,
7.4729169099999995
] | [
56,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003662723> | Ba(Ga3Pt2)2 | P-6m2 | Ba-Ga-Pt | 11 | # generated using pymatgen
data_Ba(Ga3Pt2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20221056
_cell_length_b 7.47291691
_cell_length_c 7.47291691
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.005814 | null | null | -0.00015 | 6,146.516283 | 114.892769 |
[
0,
0,
0,
-0.3703547660702493,
3.3421229107010646,
5.377819627760929,
0.10064081898185588,
2.7217878677530973,
1.9698730753490428,
2.536878080319864,
0.9912151013205406,
1.969873075349043,
2.8147183903397712,
3.962457953649033,
4.077340664628136,
2.2112529684212996,
5.693030720081588,... | [
7.078984337929579,
0,
-1.8098958608141278,
-2.330853289188415,
6.684245821402129,
-1.8098958608141278,
0,
0,
7.30669161
] | [
56,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003683619> | Ba(Ga2Pt)6 | R-3m | Ba-Ga-Pt | 19 | # generated using pymatgen
data_Ba(Ga2Pt)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30669161
_cell_length_b 7.30669161
_cell_length_c 7.30669161
_cell_angle_alpha 104.34168112
_cell_angle_beta 104.34168112
_cell_angle_gamma 104.34168112
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.027413 | null | null | -0.000017 | 5,855.482356 | 113.571404 |
[
4.3350676254926945,
1.5278755637650194,
2.1944624930010064,
0.47620547662549023,
4.481590883095249,
-2.235450517643714,
0.3429014593038111,
4.583626691295055,
2.194462493001007,
4.201763608171015,
1.6299113719648246,
-2.2354505176437134,
1.5597312122546116,
2.03770068766846,
0.0166942017... | [
6.331150708587136,
0,
-2.235450517643714,
-1.6531816237906298,
6.111502255060073,
-2.235450517643714,
0,
0,
8.859826021289441
] | [
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
78,
78
] | [
1,
1,
1
] | alex<agm003427831> | Ba2Ga3Pt | Fmmm | Ba-Ga-Pt | 12 | # generated using pymatgen
data_Ba2Ga3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71421688
_cell_length_b 6.71421688
_cell_length_c 8.85982602
_cell_angle_alpha 109.44749229
_cell_angle_beta 109.44749229
_cell_angle_gamma 96.96843236
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.055282 | null | null | 0 | 4,130.74206 | 44.175991 |
[
-2.008388237199436e-15,
3.6199048391660242,
8.478693090249045,
3.1349295500000003,
1.809952419583012,
4.044693845249046,
-2.008388237199436e-15,
3.6199048391660242,
4.823304644750956,
3.1349295500000003,
1.809952419583012,
0.3893053997509558,
3.1349295499999994,
3.855758797786628,
6.6509... | [
6.269859100000001,
0,
1.7761065306911078e-15,
-3.134929550000002,
5.429857258749036,
3.839181438959952e-16,
0,
0,
8.86799849
] | [
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
78,
78
] | [
1,
1,
1
] | alex<agm002338152> | Ba2Ga3Pt | P6_3/mmc | Ba-Ga-Pt | 12 | # generated using pymatgen
data_Ba2Ga3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26985910
_cell_length_b 6.26985910
_cell_length_c 8.86799849
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.06912 | null | null | 0.000003 | 4,130.74206 | 42.813602 |
[
1.230614125917195,
2.000207414887386,
4.286661425452262,
5.553842967163134,
1.6204830784523696,
0.8727392524415746,
-1.0022988906945427,
5.7774754035810405,
5.829999480391632,
3.3209299505513976,
5.397751067146023,
2.4160773073809447,
5.608903815134108,
1.7099775138420548,
5.829999480391... | [
8.287994350311003,
0,
-1.1848405535833966,
-3.7364502738424115,
7.39795848203341,
-1.1848405535833966,
0,
0,
9.07241984
] | [
56,
56,
56,
56,
56,
56,
56,
56,
7,
7
] | [
1,
1,
1
] | alex<agm003297786> | Ba4N | C2/m | Ba-N | 10 | # generated using pymatgen
data_Ba4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37225761
_cell_length_b 8.37225761
_cell_length_c 9.07241984
_cell_angle_alpha 98.13580236
_cell_angle_beta 98.13580236
_cell_angle_gamma 114.94637746
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | 0.092076 | null | null | 0.000075 | 2,255.243383 | 12.882364 |
[
2.0717922850000003,
1.1961498334497396,
2.189378667500001,
-6.714475112949241e-16,
2.3922996668994796,
6.568136002500001,
0,
0,
0,
0,
0,
4.378757335,
2.0717922850000003,
1.1961498334497396,
8.162062435363438,
-6.714475112949241e-16,
2.3922996668994796,
0.5954522346365648,
-6.7144... | [
4.143584570000001,
0,
1.1737819778514491e-15,
-2.0717922850000012,
3.5884495003492187,
2.537213790323431e-16,
0,
0,
8.75751467
] | [
68,
68,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002294825> | ErGaNi2 | P6_3/mmc | Er-Ga-Ni | 8 | # generated using pymatgen
data_ErGaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14358457
_cell_length_b 4.14358457
_cell_length_c 8.75751467
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.005775 | null | null | -0.000005 | 2,333.887182 | 112.525124 |
[
2.2123727701908127,
1.1681037207743334,
6.142676929451059,
0,
0,
0,
7.573764318713133e-10,
4.6364550609884345,
1.4285625472100827,
2.21237279256187,
2.68219286942825,
-0.3067398726053464,
-2.1613681592684853e-8,
3.122365912334519,
7.877979349266488,
2.2123727706520664,
3.991774409988... | [
4.42474554,
0,
2.7093752313012634e-16,
-2.212372769051811,
5.804558781762768,
-1.9893432433388583,
0,
0,
9.56058272
] | [
56,
56,
56,
31,
31,
31,
31,
78,
78
] | [
1,
1,
1
] | alex<agm003337983> | Ba3(Ga2Pt)2 | C2/m | Ba-Ga-Pt | 9 | # generated using pymatgen
data_Ba3(Ga2Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42474554
_cell_length_b 6.52265149
_cell_length_c 9.56058272
_cell_angle_alpha 107.75756012
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.82710835
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.051771 | null | null | -0.000001 | 4,651.053845 | 55.384663 |
[
0,
0,
0,
3.886412630974408,
4.41840147592548,
7.718618204383516,
1.2693936902524123,
1.5339061679704786,
2.6539429808026025,
0.6539064906734497,
2.976153821947979,
4.567404704415887,
3.2079384023395816,
3.2303780718803043,
3.2275910863573674,
1.9478679188872388,
2.721929572015654,
... | [
3.847993339879921,
0,
1.2377517763543433,
1.3078129813468995,
5.952307643895958,
2.534502898831774,
0,
0,
6.60030651
] | [
56,
31,
31,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003475216> | BaGa2Pt5 | Immm | Ba-Ga-Pt | 8 | # generated using pymatgen
data_BaGa2Pt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04216306
_cell_length_b 6.60030651
_cell_length_c 6.60030651
_cell_angle_alpha 67.41846609
_cell_angle_beta 72.16900951
_cell_angle_gamma 72.16900951
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023452 | null | null | -0.000083 | 7,552.447187 | 148.259216 |
[
1.6500041642958645,
2.857891044627113,
-2.3334582669253123,
-1.650004164295865,
2.857891044627113,
2.3334582669253123,
3.3000083285917294,
2.0538501832208285e-17,
2.3334582661493752,
3.300008328591729,
5.715782089254226,
-2.031325754345437,
2.0575789199368253,
3.5638312291232315,
1.45492... | [
6.600016657183459,
0,
-2.33345826770125,
-3.30000832859173,
5.715782089254226,
-2.3334582661493752,
0,
0,
7.0003748
] | [
56,
56,
56,
31,
31,
31,
31,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003381972> | Ba3(GaPt)4 | I-43m | Ba-Ga-Pt | 11 | # generated using pymatgen
data_Ba3(GaPt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00037480
_cell_length_b 7.00037480
_cell_length_c 7.00037480
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.080275 | null | null | 0.000057 | 5,830.924566 | 67.702202 |
[
3.0688606400304534,
3.1912357458299225,
0.2984113090687052,
1.8722875900432179,
0.3137590005389364,
6.864750754571045,
1.0167661037188365,
2.410034883519977,
3.727977599545691,
-0.23588970572316256,
6.2218629575564535,
-0.8648907737016108,
4.007146250110723,
5.2857557572183715,
3.7386396... | [
5.561260228096602,
0,
-1.516774421970647,
-0.5373478742670426,
7.695790640738349,
-1.9701883935588849,
0,
0,
10.95358002185105
] | [
56,
56,
56,
56,
56,
56,
56,
56,
31,
31,
78
] | [
1,
1,
1
] | alex<agm003526901> | Ba8Ga2Pt | C2/m | Ba-Ga-Pt | 11 | # generated using pymatgen
data_Ba8Ga2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76439242
_cell_length_b 7.96213405
_cell_length_c 10.95358002
_cell_angle_alpha 104.32635794
_cell_angle_beta 105.25576199
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.058995 | null | null | -0.000001 | 3,186.71552 | 16.366711 |
[
0,
0,
0,
3.5707351606525184,
2.6325218445759133,
3.934741282228181,
2.650376368411803,
5.967145842116384,
7.522506169653282,
0.9618991556365295,
4.299833843346149,
5.177435156075949,
4.821296260181478,
8.54100935340137,
7.9869074694421185,
1.3998152688828431,
0.058658333290928164,
... | [
4.297313217791262,
0,
1.102377139729566,
1.923798311273059,
8.599667686692298,
1.427736612151896,
0,
0,
8.9271337
] | [
56,
56,
56,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78
] | [
1,
1,
1
] | alex<agm003358780> | Ba3Ga9Pt2 | Immm | Ba-Ga-Pt | 14 | # generated using pymatgen
data_Ba3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43645537
_cell_length_b 8.92713370
_cell_length_c 8.92713370
_cell_angle_alpha 80.79703599
_cell_angle_beta 75.61232591
_cell_angle_gamma 75.61232591
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.071783 | null | null | 0.000035 | 3,980.222095 | 59.441799 |
[
0.34569162399011955,
3.21578332076448,
1.2916718621659484,
1.7109943059672625,
1.0830601272199316,
8.087027624881078,
2.5687806481532833,
7.843723353921341,
0.8338157057506208,
3.9340833301304263,
5.711000160376793,
7.629171468465751,
0.9486545964187354,
6.079105271808639,
4.402633380248... | [
4.529202663821735,
0,
-0.8851577993904307,
-0.24942770970118958,
8.926783481141273,
-1.1134577499778704,
0,
0,
10.91945888
] | [
56,
56,
56,
56,
56,
56,
31,
31,
78,
78
] | [
1,
1,
1
] | alex<agm003713871> | Ba3GaPt | P-1 | Ba-Ga-Pt | 10 | # generated using pymatgen
data_Ba3GaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61488690
_cell_length_b 8.99941474
_cell_length_c 10.91945888
_cell_angle_alpha 97.10716522
_cell_angle_beta 101.05813334
_cell_angle_gamma 90.19882957
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.094451 | null | null | 0.000041 | 4,218.890406 | 22.991175 |
[
6.037760357879128,
3.307896219363318,
10.578371541394938,
4.227652603360395,
7.161027685764148,
6.465769889859562,
2.2112070749412975,
4.974151037165816,
2.9523434331263063,
4.021314829460028,
1.121019570764986,
7.064945084661682,
5.330044383582197,
6.2030559511337255,
3.48901236934731,
... | [
5.851244238964551,
0,
2.1481174084676913,
2.3977231938558736,
8.282047256529134,
2.4257268060535533,
0,
0,
8.95687076
] | [
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003345777> | Ba2Ga5Pt3 | Ibam | Ba-Ga-Pt | 20 | # generated using pymatgen
data_Ba2Ga5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23309454
_cell_length_b 8.95687076
_cell_length_c 8.95687076
_cell_angle_alpha 74.28675269
_cell_angle_beta 69.84072965
_cell_angle_gamma 69.84072965
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.010171 | null | null | -0.000004 | 5,477.658973 | 77.532928 |
[
2.0793195,
0,
7.101929457306,
-1.2732159850398374e-16,
2.0793195,
2.449464542694,
2.0793195,
2.0793195,
4.775697,
2.0793195,
0,
1.3271279907240001,
0,
0,
4.775697,
-1.2732159850398374e-16,
2.0793195,
8.224266009276,
-1.2732159850398374e-16,
2.0793195,
5.86603638207,
2.07931... | [
4.158639,
0,
2.546431970079675e-16,
-2.546431970079675e-16,
4.158639,
2.546431970079675e-16,
0,
0,
9.551394
] | [
58,
58,
15,
15,
15,
15,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-505502 | Ce(PRh)2 | P4/nmm | Ce-P-Rh | 10 | # generated using pymatgen
data_Ce(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15863900
_cell_length_b 4.15863900
_cell_length_c 9.55139400
_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 | null | -0.000001 | 5,876.267899 | 151.161087 |
[
0,
0,
0,
1.2572816103337219,
1.4449012207551677,
3.3820509260142604,
1.982267997650622,
2.2780747178104677,
-0.4223338298338183,
0.5501392436615824,
2.792231953924226,
1.4798585479576898,
2.689410364322762,
0.9307439846414087,
1.4798585482227529
] | [
3.7590459246533507,
0,
-1.3974299665121839,
-0.5194963166690066,
3.722975938565635,
-1.39742996704231,
0,
0,
5.754577029734937
] | [
58,
15,
15,
45,
45
] | [
1,
1,
1
] | alex<agm002177925> | Ce(PRh)2 | I4/mmm | Ce-P-Rh | 5 | # generated using pymatgen
data_Ce(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01039110
_cell_length_b 4.01039110
_cell_length_c 5.75457703
_cell_angle_alpha 110.39267951
_cell_angle_beta 110.39267951
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.039856 | null | null | -0.000161 | 5,876.267899 | 152.978745 |
[
2.6968374749318955,
5.510048116658704,
2.3054611223536634,
0.35467721697355414,
0.7246593647458253,
1.3339820870278585,
-0.42052224768379354,
3.1173537407022645,
-1.5816328748915887,
2.8050231569315836,
1.7545433855802712,
2.7123600030471895,
0.2464915349738659,
4.480164095824259,
0.9270... | [
3.8925591872730374,
0,
-1.034947973490029,
-0.8410444953675873,
6.23470748140453,
-3.1632657497831778,
0,
0,
7.837656932654728
] | [
58,
58,
58,
15,
15,
15,
15,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003379530> | Ce3(PRh)4 | Immm | Ce-P-Rh | 11 | # generated using pymatgen
data_Ce3(PRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02779522
_cell_length_b 7.04167476
_cell_length_c 7.83765693
_cell_angle_alpha 116.69369295
_cell_angle_beta 104.88925079
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.046402 | null | null | 0.000032 | 5,469.307153 | 139.582565 |
[
0,
0,
0,
2.6510422088655123,
1.739905206811725,
4.240891582105762,
4.218275002838011,
2.7684955813443737,
5.826505169365188,
1.0838094148930133,
0.711314832279076,
2.655277994846336
] | [
3.792959194784059,
0,
1.7141874671057622,
1.5091252229469658,
3.47981041362345,
1.7141874671057622,
0,
0,
5.05340823
] | [
68,
31,
28,
28
] | [
1,
1,
1
] | alex<agm001992054> | ErGaNi2 | R-3m | Er-Ga-Ni | 4 | # generated using pymatgen
data_ErGaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16232845
_cell_length_b 4.16232845
_cell_length_c 5.05340823
_cell_angle_alpha 65.67991772
_cell_angle_beta 65.67991772
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.032937 | null | null | -0 | 2,333.887182 | 127.48307 |
[
2.3056355683863012,
3.1471759429244734,
7.093026562431425,
0,
0,
0,
3.2197455527571894,
2.686396521239845,
3.696782894092467,
1.675065693088941,
1.5927689327315828,
1.6061766276630325,
3.8503154280545493,
4.240803531432735,
9.183632828860858,
0.6937653555691408,
1.2647627870458271,
... | [
3.9300408995026173,
0,
1.0577832866215835,
1.5953402216408734,
5.833572464164318,
1.9023850899023076,
0,
0,
7.82964108
] | [
58,
58,
58,
15,
15,
15,
15,
45,
45
] | [
1,
1,
1
] | alex<agm003340248> | Ce3(P2Rh)2 | C2/m | Ce-P-Rh | 9 | # generated using pymatgen
data_Ce3(P2Rh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06990503
_cell_length_b 6.33993274
_cell_length_c 7.82964108
_cell_angle_alpha 72.53855747
_cell_angle_beta 74.93565318
_cell_angle_gamma 71.27817159
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.084782 | null | null | 0.000254 | 4,774.897961 | 100.455864 |
[
0.6194854548815653,
4.537275462453078,
3.8505005972553534,
4.907747670945618,
0.7635505356568683,
3.7532695780010403,
3.8558291481479583,
3.7542044904061305,
-2.359206396942978,
0.7349979909648622,
3.0157862861959837,
-0.012951506801839216,
1.2922258047797188,
0.7400804971128024,
4.80888... | [
7.205707891968655,
0,
-2.1944153727034434,
-3.954438692581603,
6.023673368083998,
-2.194415372176241,
0,
0,
7.5324421699999995
] | [
58,
58,
58,
58,
58,
58,
58,
58,
15,
15,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003460127> | Ce4PRh2 | I-42d | Ce-P-Rh | 14 | # generated using pymatgen
data_Ce4PRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53244217
_cell_length_b 7.53244217
_cell_length_c 7.53244217
_cell_angle_alpha 106.93751046
_cell_angle_beta 106.93751046
_cell_angle_gamma 114.66694834
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.082818 | null | null | 0.015055 | 4,442.644197 | 92.687538 |
[
2.01521663,
1.9997725203785275,
-0.3125529426920849,
2.01521663,
2.711648142569591,
4.242161193569317,
2.01521663,
1.287896898187464,
8.240206611046515,
-2.1344176084043981e-16,
3.485768484252705,
9.195128884594087,
-3.14597407700001e-17,
0.5137765565043504,
3.287238920021745,
-1.02070... | [
4.03043326,
0,
2.4679285955180157e-16,
-2.449015016104399e-16,
3.999545040757055,
-0.62510588538417,
0,
0,
13.10747369
] | [
58,
58,
58,
15,
15,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003351156> | Ce3P2Rh7 | Cmmm | Ce-P-Rh | 12 | # generated using pymatgen
data_Ce3P2Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03043326
_cell_length_b 4.04810053
_cell_length_c 13.10747369
_cell_angle_alpha 98.88313395
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.00369 | 6,137.959699 | 141.711578 |
[
2.925896691111417,
1.774233264756566,
5.016963970659012,
0,
0,
0,
4.312543502756322,
2.615081442056527,
7.803320076887153,
1.5392498794665121,
0.9333850874566052,
2.2306078644308727
] | [
4.001773254809568,
0,
1.0988480556590128,
1.850020127413265,
3.548466529513132,
1.0988480556590128,
0,
0,
7.83623183
] | [
81,
83,
16,
16
] | [
1,
1,
1
] | mp-554310 | TlBiS2 | R-3m | Bi-S-Tl | 4 | # generated using pymatgen
data_TlBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14989834
_cell_length_b 4.14989834
_cell_length_c 7.83623183
_cell_angle_alpha 74.64557554
_cell_angle_beta 74.64557554
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.4949 | null | -0 | 5,542.489566 | 30.25667 |
[
4.612932386124191,
3.558681241430743,
9.120974721861986,
0.36007362573261864,
2.2088323944840615,
3.0469089227863058,
2.332388645701427,
0.497816306843305,
6.677284763655998,
2.6406173661553836,
5.2696973290715,
5.490598880992294,
4.609211146095535,
0.6045385521876817,
7.923328975659876,... | [
5.82548192359802,
0,
2.4424129951117575,
-0.8524759117412103,
5.7675136359148045,
2.4520152595365343,
0,
0,
7.27345539
] | [
81,
81,
83,
83,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182065> | TlBiS2 | C2/c | Bi-S-Tl | 8 | # generated using pymatgen
data_TlBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31677298
_cell_length_b 6.32481680
_cell_length_c 7.27345539
_cell_angle_alpha 67.18967991
_cell_angle_beta 67.25346562
_cell_angle_gamma 88.53311274
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068974 | null | null | -0.000006 | 5,542.489566 | 24.53656 |
[
2.877099207329029,
1.7386569871940039,
5.211553245714802,
3.8864352417916486,
2.3486078516879267,
9.439563095862933,
0.42171853454389097,
0.254848312093709,
6.448938314917326,
1.5553822090412968,
0.9399314902378445,
2.1642022795657656
] | [
3.977539867065232,
0,
1.0523851046495662,
1.849548901751299,
3.5213622724911264,
1.0523851046495662,
0,
0,
8.0428437
] | [
81,
83,
16,
16
] | [
1,
1,
1
] | alex<agm005113982> | TlBiS2 | R3m | Bi-S-Tl | 4 | # generated using pymatgen
data_TlBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11440613
_cell_length_b 4.11440613
_cell_length_c 8.04284370
_cell_angle_alpha 75.18015808
_cell_angle_beta 75.18015808
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013398 | null | null | -0.000341 | 5,542.489566 | 24.638956 |
[
0.2370894542723213,
2.225845625548598,
0.29721279909003134,
3.097438030994671,
4.613044257611028,
9.241806147764374,
4.122910751713573,
3.9076196734418946,
1.9265823303892335,
-0.7883832664465812,
2.9312702097177317,
7.612436616465171,
0.6042806422849074,
6.464471809447146,
0.97846586148... | [
6.0646276883219,
0,
-1.5791234082698695,
-2.7301002030549077,
6.838889883159626,
-0.1934832248757244,
0,
0,
11.31162558
] | [
81,
81,
81,
81,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182064> | TlBiS2 | P-1 | Bi-S-Tl | 16 | # generated using pymatgen
data_TlBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26684448
_cell_length_b 7.36622683
_cell_length_c 11.31162558
_cell_angle_alpha 91.50511891
_cell_angle_beta 104.59474656
_cell_angle_gamma 110.61252021
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.052984 | null | null | -0 | 5,542.489566 | 22.43568 |
[
6.110613742034332,
0,
2.0739156750000003,
0.038386857965668,
0,
6.221747025,
-0.02222381000507476,
4.288223237471607,
2.104042031878712,
0.02222374891197734,
4.288223237471607,
6.2518733818787116,
3.0522765513837986,
2.10292415695406,
-0.023244016543659162,
3.09672411030085,
2.102924... | [
6.1490006,
0,
3.7651769513725773e-16,
-3.0745002997042246,
6.391147394425667,
-2.067033334664947,
0,
0,
8.2956627
] | [
81,
81,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003418354> | TlBi2S3 | C2/c | Bi-S-Tl | 12 | # generated using pymatgen
data_TlBi2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14900060
_cell_length_b 7.38728258
_cell_length_c 8.29566270
_cell_angle_alpha 106.24884744
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.59416933
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.094798 | null | null | -0 | 5,472.842396 | 26.344238 |
[
1.0110320949999996,
6.311036534219211,
0.695993063790388,
3.033096285,
3.311131040217012,
13.747455135549163,
1.0110320949999996,
8.267417473665422,
8.185348988195512,
3.033096285,
1.3547501007707998,
6.25809921114404,
1.0110320949999998,
4.041422479515456,
4.052425741858135,
3.0330962... | [
4.04412838,
0,
2.4763144379539853e-16,
-5.891878360446385e-16,
9.622167574436222,
0.06948793933955025,
0,
0,
14.37396026
] | [
81,
81,
83,
83,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003575794> | Tl(BiS2)3 | P2_1/m | Bi-S-Tl | 20 | # generated using pymatgen
data_Tl(BiS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04412838
_cell_length_b 9.62241848
_cell_length_c 14.37396026
_cell_angle_alpha 89.58623705
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.07588 | null | null | 0 | 5,160.158081 | 17.594206 |
[
2.886024586472397,
5.525085974353902,
3.3399625420113592,
3.30698225459345,
1.5603436050554507,
5.2138863780112095,
0.1525548035728053,
6.424901300190292,
0.6791088280196775,
1.7297685290831273,
3.9926224526228715,
7.7001906831848705,
0.5735124716938584,
2.460158930891841,
2.553032664019... | [
4.066276280109397,
0,
-0.9134470862483663,
-0.6067392219431418,
7.985244905245743,
-2.7009438680595967,
0,
0,
9.507386160338852
] | [
81,
81,
81,
81,
81,
83,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003656876> | Tl5BiS4 | C2/m | Bi-S-Tl | 10 | # generated using pymatgen
data_Tl5BiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16761183
_cell_length_b 8.45147126
_cell_length_c 9.50738616
_cell_angle_alpha 108.63768926
_cell_angle_beta 102.66073306
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.020385 | null | null | -0.000006 | 5,904.101028 | 25.770899 |
[
-1.5714000202304792e-16,
2.566290985,
1.5714000202304792e-16,
0,
0,
4.394681645,
2.002315955,
2.566290985,
4.394681645,
2.0023159549999994,
3.8512609564128764,
2.072402484354372,
2.002315955,
1.2813210135871242,
6.71696080564563,
2.002315955,
1.2813210135871242,
2.0724024843543716,... | [
4.00463191,
0,
2.4521298251724253e-16,
-3.1428000404609583e-16,
5.13258197,
3.1428000404609583e-16,
0,
0,
8.78936329
] | [
68,
68,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003373117> | Er2(GaNi)5 | Pmmm | Er-Ga-Ni | 12 | # generated using pymatgen
data_Er2(GaNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00463191
_cell_length_b 5.13258197
_cell_length_c 8.78936329
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.022497 | null | null | 0.000002 | 2,190.840467 | 121.083191 |
[
-1.2437558020375069e-16,
2.03120737,
4.44508160675172,
2.03120737,
0,
2.45740123324828,
0,
0,
0,
2.03120737,
2.03120737,
2.4875116040750137e-16,
2.03120737,
0,
5.4350342461431245,
-1.2437558020375069e-16,
2.03120737,
1.4674485938568766
] | [
4.06241474,
0,
2.4875116040750137e-16,
-2.4875116040750137e-16,
4.06241474,
2.4875116040750137e-16,
0,
0,
6.90248284
] | [
11,
11,
30,
30,
15,
15
] | [
1,
1,
1
] | mp-4824 | NaZnP | P4/nmm | Na-P-Zn | 6 | # generated using pymatgen
data_NaZnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06241474
_cell_length_b 4.06241474
_cell_length_c 6.90248284
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.017836 | 0.9102 | 44.102971 | null | 2,460.68478 | 47.533539 |
[
0,
0,
0,
0,
0,
4.35559369,
2.02219753,
1.1675162883000965,
2.177796845000001,
-7.565781556806439e-17,
2.335032576600193,
6.5333905350000006,
2.02219753,
1.1675162883000965,
6.5333905350000006,
-7.565781556806439e-17,
2.335032576600193,
2.1777968450000005
] | [
4.044395060000001,
0,
1.145683876494267e-15,
-2.0221975300000015,
3.5025488649002887,
2.476477732358184e-16,
0,
0,
8.71118738
] | [
11,
11,
30,
30,
15,
15
] | [
1,
1,
1
] | alex<agm003201815> | NaZnP | P6_3/mmc | Na-P-Zn | 6 | # generated using pymatgen
data_NaZnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04439506
_cell_length_b 4.04439506
_cell_length_c 8.71118738
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000019 | 2,460.68478 | 50.350079 |
[
-6.672134119275106e-16,
2.326243792845421,
2.2700346250000005,
2.0145862200000004,
1.1631218964227101,
4.540069250000001,
0,
0,
0
] | [
4.029172440000001,
0,
1.1413716592075612e-15,
-2.0145862200000013,
3.4893656892681313,
2.4671565659293656e-16,
0,
0,
4.54006925
] | [
11,
30,
15
] | [
1,
1,
1
] | alex<agm001268860> | NaZnP | P-6m2 | Na-P-Zn | 3 | # generated using pymatgen
data_NaZnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02917244
_cell_length_b 4.02917244
_cell_length_c 4.54006925
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.030075 | null | null | -0.000004 | 2,460.68478 | 50.133652 |
[
3.1283483624999993,
3.6792607594279403,
4.922685000319776,
1.0427827874999995,
7.17261713057206,
1.275062055319776,
3.1283483624999997,
0.0619681294279404,
6.020183834680225,
1.0427827874999998,
3.55532450057206,
2.372560889680225,
1.0427827874999998,
2.502749787849024,
6.726900421024811... | [
4.17113115,
0,
2.554081205835659e-16,
-4.429905840908811e-16,
7.23458526,
4.429905840908811e-16,
0,
0,
7.29524589
] | [
11,
11,
11,
11,
30,
30,
30,
30,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm003600835> | NaZnP | Pnma | Na-P-Zn | 12 | # generated using pymatgen
data_NaZnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17113115
_cell_length_b 7.23458526
_cell_length_c 7.29524589
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.026396 | null | null | 0.000015 | 2,460.68478 | 54.514469 |
[
0.4077366634412983,
3.810379095419038,
0.8517196837937155,
2.0116305567600135,
2.5402527302793585,
4.202087998793715,
0,
0,
0,
3.615524450078729,
1.2701263651396792,
0.8517196827970511,
0.10049457910857823,
3.1753159128491975,
3.057896659632232,
3.5651950165636683,
4.254984289283453,... | [
5.219418343397444,
0,
-2.4986486331996116,
-1.1961572298774168,
5.080505460558717,
-2.498648631206284,
0,
0,
6.700736630996663
] | [
31,
31,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-5342 | GaAgS2 | I-42d | Ag-Ga-S | 8 | # generated using pymatgen
data_GaAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78667200
_cell_length_b 5.78667200
_cell_length_c 6.70073663
_cell_angle_alpha 115.58144811
_cell_angle_beta 115.58144811
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.9622 | 60.542698 | -0 | 1,438.099678 | 58.894527 |
[
1.2873093574398273,
3.2218464190576186,
4.071149725912343,
2.8534412839209278,
1.9736596892479283,
0.7547612509123423,
4.556738842524104,
0.5115940440652802,
4.149138621353785,
-0.5179125087376762,
4.556025019486178,
0.8327501463537843,
1.7370131335670373,
3.679987296658439,
1.8510528347... | [
5.227883344103283,
0,
-2.462573696214045,
-1.1663448872662214,
5.09611654728387,
-2.462573696214045,
0,
0,
6.63277695
] | [
31,
31,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-556916 | GaAgS2 | Cc | Ag-Ga-S | 8 | # generated using pymatgen
data_GaAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77884361
_cell_length_b 5.77884361
_cell_length_c 6.63277695
_cell_angle_alpha 115.22259405
_cell_angle_beta 115.22259405
_cell_angle_gamma 90.05703975
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.002633 | 1.0205 | null | -0 | 1,438.099678 | 55.423988 |
[
2.9524156821226035,
0.6775621170504904,
7.0710611642101915,
0.9840237741329899,
3.51724015705049,
1.0320152420005124,
2.946901832647437,
0.8504045163433663,
2.965910244288606,
0.9895376236081562,
3.6900825563433663,
5.1371661619220985,
0.9844931551737539,
2.096987736721427,
7.22837600109... | [
3.9364394562555938,
0,
0.0015716462107048072,
-3.4776026222950295e-16,
5.67935608,
3.4776026222950295e-16,
0,
0,
8.10150476
] | [
31,
31,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003624794> | GaAgS2 | Pmn2_1 | Ag-Ga-S | 8 | # generated using pymatgen
data_GaAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93643977
_cell_length_b 5.67935608
_cell_length_c 8.10150476
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.97712433
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095041 | null | null | -0.000485 | 1,438.099678 | 48.547405 |
[
1.6254946132689843,
1.414373833490536,
5.732132349936181,
-0.07144090133663869,
4.876701869292597,
-0.25192867304689126,
2.6133290671279146,
3.1149179803163882,
2.282420713670604,
3.615899536299945,
0.17188337539422396,
5.817877904351615,
1.9304696906908427,
3.4124334556426024,
-0.125609... | [
3.639507070925125,
0,
-1.032076508141371,
-0.7359062700144644,
5.358037409333924,
-2.5950945032932626,
0,
0,
6.933203850415162
] | [
31,
47,
47,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003424538> | GaAg2S3 | Imm2 | Ag-Ga-S | 6 | # generated using pymatgen
data_GaAg2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78301383
_cell_length_b 5.99871973
_cell_length_c 6.93320385
_cell_angle_alpha 115.63318838
_cell_angle_beta 105.83205860
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.054353 | null | null | 0.000039 | 1,390.52415 | 55.345028 |
[
2.55469832,
0,
3.06255788,
-1.5643015601875603e-16,
2.55469832,
3.06255788,
0,
0,
0,
3.7439540222073053,
1.3654426177926944,
4.489732760012942,
1.3654426177926944,
1.3654426177926944,
1.6353829999870577,
1.3654426177926942,
3.7439540222073053,
4.489732760012942,
3.743954022207305... | [
5.10939664,
0,
3.1286031203751206e-16,
-3.1286031203751206e-16,
5.10939664,
3.1286031203751206e-16,
0,
0,
6.12511576
] | [
31,
31,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003449920> | Ga2AgS4 | P-42m | Ag-Ga-S | 7 | # generated using pymatgen
data_Ga2AgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10939664
_cell_length_b 5.10939664
_cell_length_c 6.12511576
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068038 | null | null | 0.002454 | 1,449.04224 | 43.881168 |
[
0.03310158830801913,
1.1511132496519514,
7.251224554052398e-17,
3.402123978308019,
5.698383770348049,
3.9586499550000003,
3.3427380184981454,
5.803631497678084,
5.600536075902073e-16,
6.710161605232747,
4.5721330304642045,
5.931404919515685,
3.3411392152327473,
2.277363989535796,
5.94454... | [
6.73804478,
0,
4.125862486169266e-16,
-4.194107300656167e-16,
6.84949702,
4.194107300656167e-16,
0,
0,
7.91729991
] | [
31,
31,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003557125> | GaAg3S4 | Pmn2_1 | Ag-Ga-S | 16 | # generated using pymatgen
data_GaAg3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73804478
_cell_length_b 6.84949702
_cell_length_c 7.91729991
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088506 | null | null | 0.000329 | 1,368.476053 | 54.123875 |
[
4.517192506844744,
4.021556678179527,
5.152512479557483,
2.42254843115277,
2.1567413402801443,
2.763267450951713,
6.220820210460896,
5.538258779811847,
7.095746687553078,
0.718920727536617,
0.6400392386478249,
0.8200332429561165,
3.110035787457382,
2.560616074611157e-17,
0.41044358512729... | [
6.220071574914764,
0,
0.8208871702545981,
0.7196693630827503,
6.178298018459672,
0.8208871702545982,
0,
0,
6.27400559
] | [
68,
68,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003301948> | Er2Ga2Ni15 | R-3m | Er-Ga-Ni | 19 | # generated using pymatgen
data_Er2Ga2Ni15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27400559
_cell_length_b 6.27400559
_cell_length_c 6.27400559
_cell_angle_alpha 82.48189889
_cell_angle_beta 82.48189889
_cell_angle_gamma 82.48189889
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.055745 | null | null | 0.013173 | 1,936.372174 | 155.572601 |
[
3.5066848255947427,
4.533053952849192,
0.18554124107853592,
5.517822207707871,
1.5488882108221906,
0.18554124107853595,
6.341042793428982,
4.273458415477208,
1.2962353497464403,
2.6834642398736315,
1.8084837481941765,
5.744833392410632,
2.35502372394533,
3.6452971829867344,
4.95061485300... | [
6.561674074790474,
0,
0.18554124107853598,
2.462832958512139,
6.081942163671385,
0.18554124107853595,
0,
0,
6.66998626
] | [
24,
24,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-542096 | CrPS4 | C2/m | Cr-P-S | 12 | # generated using pymatgen
data_CrPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56429678
_cell_length_b 6.56429678
_cell_length_c 6.66998626
_cell_angle_alpha 88.38030692
_cell_angle_beta 88.38030692
_cell_angle_gamma 67.92406177
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0 | 0 | null | 0.022542 | 2,364.297318 | 13.43655 |
[
1.314565517756911,
2.6689950593194305,
5.627041970101997,
0,
0,
0,
2.5403789727022885,
3.110337626853037,
3.674779306102662,
0.0887520628115335,
2.227652491785824,
0.37990612311169575,
1.2321696597754384,
0.3299550480073764,
5.274343723754533,
1.3969613757383832,
5.008035070631484,
... | [
3.189703247441719,
0,
-0.7451648539975078,
-0.5605722119278975,
5.337990118638861,
-2.399548227777771,
0,
0,
7.199398510989637
] | [
24,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003750576> | CrPS4 | C2/m | Cr-P-S | 6 | # generated using pymatgen
data_CrPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27558811
_cell_length_b 5.87930365
_cell_length_c 7.19939851
_cell_angle_alpha 114.08771755
_cell_angle_beta 103.14936604
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069289 | null | null | 0.020878 | 2,364.297318 | 17.609047 |
[
4.472153580729932,
0.8017858679893385,
3.869906232797861,
1.3744461382519948,
6.407244802304431,
5.913774627818626,
4.1566120389562515,
5.743836494302302,
7.041021381978703,
1.689987680025675,
1.465194175991468,
2.7426594786377834,
3.2425188226894948,
2.725106085234545,
2.991253965148070... | [
5.7859120324069835,
0,
1.0472776738986536,
0.06068768657494294,
7.20903067029377,
1.096205066717833,
0,
0,
7.64019812
] | [
24,
24,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002178905> | CrPS4 | P-1 | Cr-P-S | 12 | # generated using pymatgen
data_CrPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87992930
_cell_length_b 7.29215138
_cell_length_c 7.64019812
_cell_angle_alpha 81.35414012
_cell_angle_beta 79.74027371
_cell_angle_gamma 87.99629986
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.006619 | null | null | 0.01881 | 2,364.297318 | 8.001635 |
[
5.488022842680752,
0.3478785265581924,
1.9797438125000004,
2.880202957319248,
3.2249187465581923,
1.9797438125000004,
0.09079435731924765,
5.406201913441808,
5.9392314375,
2.6986142426807516,
2.5291616934418077,
5.9392314375,
-1.7616790482205984e-16,
2.87704022,
1.7616790482205984e-16,
... | [
5.5788172,
0,
3.4160403135040995e-16,
-3.523358096441197e-16,
5.75408044,
3.523358096441197e-16,
0,
0,
7.91897525
] | [
11,
11,
11,
11,
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-505066 | NaFeF3 | Pnma | F-Fe-Na | 20 | # generated using pymatgen
data_NaFeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57881720
_cell_length_b 5.75408044
_cell_length_c 7.91897525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.8013 | null | null | 1,289.632086 | 56.993153 |
[
4.148948842499999,
1.989931059884406,
4.954119845189152,
1.3829829474999997,
3.559180065485612,
-1.6317114492486107,
1.3829829474999997,
2.134659091878519,
1.3810913739762332,
4.148948842499999,
3.414452033491499,
1.9413170219643079,
4.148948842499999,
5.526834773668333,
-0.8534844952079... | [
5.53193179,
0,
3.387331279862494e-16,
-3.39785058889868e-16,
5.549111125370018,
-2.9740193540594593,
0,
0,
6.29642775
] | [
11,
11,
11,
11,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003446603> | Na2FeF4 | P2_1/m | F-Fe-Na | 14 | # generated using pymatgen
data_Na2FeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53193179
_cell_length_b 6.29582603
_cell_length_c 6.29642775
_cell_angle_alpha 118.18886830
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091113 | null | null | 0.041385 | 1,210.018138 | 47.509174 |
[
3.1261621538470337,
2.1554913432039102,
2.2853094934931084,
0,
0,
2.781414085,
3.295010365294179,
0.869536114634654,
5.892658575767424,
0.870951297482889,
1.5379533335147835,
2.5336220141359065,
2.5008867167668427,
4.069737810455615,
6.644972877659154,
3.751437590927224,
0.2412448759... | [
4.599718010524838,
0,
2.2586284540619195,
1.652606297169229,
4.3109826864078205,
2.311990532924297,
0,
0,
5.56282817
] | [
11,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002362803> | NaFeF6 | P-1 | F-Fe-Na | 8 | # generated using pymatgen
data_NaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12433491
_cell_length_b 5.16342711
_cell_length_c 5.56282817
_cell_angle_alpha 63.39976272
_cell_angle_beta 63.84728649
_cell_angle_gamma 61.01037366
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001521 | null | null | 0.027136 | 1,351.812569 | 11.673648 |
[
0,
0,
0,
3.3333589750244053,
2.352493986421943,
5.758750474155491,
2.6105846919292217,
3.382772256516413,
7.017124234202309,
4.0619235693279245,
1.326302186581408,
7.017124234202309,
1.8792997230823403,
1.326302186581408,
5.7634867940356775,
4.05613325811959,
1.3222157163274735,
4.... | [
4.99361459034135,
0,
2.868191064155491,
1.6731033597074607,
4.704987972843886,
2.86819106415549,
0,
0,
5.78111882
] | [
11,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210432> | NaFeF6 | Fm-3m | F-Fe-Na | 8 | # generated using pymatgen
data_NaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75870703
_cell_length_b 5.75870703
_cell_length_c 5.78111882
_cell_angle_alpha 60.12815826
_cell_angle_beta 60.12815826
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00609 | null | null | 0.021987 | 1,351.812569 | 45.884869 |
[
0,
0,
0,
2.573659063865056,
1.4183487713346365,
2.679749089682714,
3.0528839868886184,
3.7786569627432387,
6.580692920811747,
1.7252977057070222,
0.3970662574301212,
4.163623872712146,
3.6388779576961237,
1.8999826289617947,
6.88369977337719,
1.1821771839234314,
0.8998096247683008,
... | [
5.156355083100376,
0,
0.7571063379104451,
0.47018796765329834,
5.197005734077876,
2.6505346825840155,
0,
0,
5.85280099
] | [
11,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003524677> | NaFe2F8 | C2/m | F-Fe-Na | 11 | # generated using pymatgen
data_NaFe2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21164156
_cell_length_b 5.85280099
_cell_length_c 5.85280099
_cell_angle_alpha 63.07228604
_cell_angle_beta 81.64696130
_cell_angle_gamma 81.64696130
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097256 | null | null | 0.057383 | 1,380.841639 | 14.192163 |
[
3.0832245495400263,
3.7942099900280923,
5.386174860434548,
1.532783258535079,
1.5959176780785647,
3.495425154175255,
2.449437464824171,
0,
0.673136468405748,
-0.14143356078661828,
2.6950638340533284,
0.6213505688991533,
3.47197437432128,
1.7408190787470823,
7.046525626892353,
3.8275281... | [
4.898874929648342,
0,
1.346272936811496,
-0.28286712157323657,
5.390127668106657,
1.2427011377983066,
0,
0,
6.29262594
] | [
11,
11,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002270594> | NaFeF4 | P-1 | F-Fe-Na | 12 | # generated using pymatgen
data_NaFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08049470
_cell_length_b 5.53875403
_cell_length_c 6.29262594
_cell_angle_alpha 77.03447427
_cell_angle_beta 74.63372741
_cell_angle_gamma 89.41504302
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.027277 | null | null | 0.060182 | 1,315.445535 | 34.670998 |
[
0,
0,
4.543874555,
2.371885335,
2.74468812,
3.132997652134032e-16,
-1.6806367604078834e-16,
2.74468812,
2.906928115632781,
2.371885335,
0,
1.6369464393672193,
2.371885335,
0,
7.450802670632782,
-1.6806367604078834e-16,
2.74468812,
6.180820994367219,
1.2058721968388038,
3.775292... | [
4.74377067,
0,
2.9047217834522977e-16,
-3.3612735208157667e-16,
5.48937624,
3.3612735208157667e-16,
0,
0,
9.08774911
] | [
11,
11,
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003493356> | NaFe2F6 | Pnnm | F-Fe-Na | 18 | # generated using pymatgen
data_NaFe2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74377067
_cell_length_b 5.48937624
_cell_length_c 9.08774911
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091187 | null | null | 0.076069 | 1,362.634241 | 65.175056 |
[
2.1304506235267686,
4.108307392784363,
5.6847923771539115,
2.1270181185052955e-8,
0.8357910989781168,
12.94323407715391,
2.1304506235267686,
4.108307392784363,
1.5736493228460884,
2.1270181185052955e-8,
0.8357910989781168,
8.832091022846088,
2.1304506236412384,
1.3210662317809845,
3.6292... | [
4.26090129,
0,
2.609049563140664e-16,
-2.13045064520305,
4.94409849176248,
3.296491793163664e-16,
0,
0,
14.5168834
] | [
68,
68,
68,
68,
68,
68,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003331091> | Er3Ga3Ni2 | Cmcm | Er-Ga-Ni | 16 | # generated using pymatgen
data_Er3Ga3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26090129
_cell_length_b 5.38357965
_cell_length_c 14.51688340
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.31158737
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.019094 | null | null | 0.000079 | 2,570.235055 | 83.823044 |
[
0,
0,
2.7959535,
-1.2984914450000011,
2.2490531559335287,
5.591907,
2.5969828900000005,
8.997432536371156e-19,
7.356653789910634e-16,
1.2984914449999991,
2.249053155933528,
8.946847181750102e-16,
2.5969828900000005,
1.4993687706223522,
4.494019939155001,
-1.1698815412704748e-15,
2.99... | [
5.193965780000001,
0,
1.4713307579821268e-15,
-2.5969828900000023,
4.498106311867057,
3.1803867836789434e-16,
0,
0,
5.591907
] | [
55,
29,
29,
29,
8,
8
] | [
1,
1,
1
] | mp-553303 | CsCu3O2 | P-3m1 | Cs-Cu-O | 6 | # generated using pymatgen
data_CsCu3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19396578
_cell_length_b 5.19396578
_cell_length_c 5.59190700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.4572 | 16.863708 | 0 | 3,092.147573 | 18.369846 |
[
4.4428278225,
1.19629819856269,
0.5840177832175779,
1.4809426074999998,
2.06570024643731,
6.976580823217578,
1.4809426074999998,
5.327698691437311,
12.201108296782422,
4.4428278225,
4.45829664356269,
5.8085452567824225,
4.4428278225,
3.7400912246523896,
10.66940339883697,
1.48094260749... | [
5.92377043,
0,
3.6272632479916203e-16,
-3.994795954492894e-16,
6.52399689,
3.994795954492894e-16,
0,
0,
12.78512608
] | [
55,
55,
55,
55,
55,
55,
55,
55,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003397054> | Cs2CuO2 | Pnma | Cs-Cu-O | 20 | # generated using pymatgen
data_Cs2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92377043
_cell_length_b 6.52399689
_cell_length_c 12.78512608
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077129 | null | null | 0.004931 | 4,721.618629 | 26.024937 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.