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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
1.8138617249999998,
2.488830450838645,
1.4369269307590287,
1.8138617249999998,
3.6770927676552247,
4.996824360759028,
1.813861725,
1.1607373120621563e-16,
4.245940998481941,
1.8138617249999995,
6.16592321849387,
3.5598974299999977,
-2.5170260444389547e-16,
4.110615478995913,
-1.612040035... | [
3.62772345,
0,
2.2213399556171466e-16,
-3.775539066658432e-16,
6.16592321849387,
-3.559897430000002,
0,
0,
7.11979486
] | [
39,
39,
39,
14,
14,
14,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002242736> | YSiOs | P-62m | Os-Si-Y | 9 | # generated using pymatgen
data_YSiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62772345
_cell_length_b 7.11979486
_cell_length_c 7.11979486
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071469 | null | null | 0.000055 | 6,478.500632 | 148.053116 |
[
-1.2857920850870035e-16,
2.09985783,
2.1467601389180193,
2.09985783,
0,
4.47705173108198,
-1.2857920850870035e-16,
2.09985783,
5.3584611804248965,
2.09985783,
0,
1.2653506895751034,
0,
0,
0,
2.09985783,
2.09985783,
2.571584170174007e-16
] | [
4.19971566,
0,
2.571584170174007e-16,
-2.571584170174007e-16,
4.19971566,
2.571584170174007e-16,
0,
0,
6.62381187
] | [
39,
39,
14,
14,
76,
76
] | [
1,
1,
1
] | alex<agm002242735> | YSiOs | P4/nmm | Os-Si-Y | 6 | # generated using pymatgen
data_YSiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19971566
_cell_length_b 4.19971566
_cell_length_c 6.62381187
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0.020367 | null | null | 0.000079 | 6,478.500632 | 139.355392 |
[
2.1765848649999997,
4.483825934416159,
1.1717763244161594,
2.1765848649999997,
5.4523228955838405,
4.483825934416159,
2.176584865,
2.1402732855838407,
5.4523228955838405,
2.176584865,
1.171776324416159,
2.140273285583841,
-3.524070822641025e-16,
5.755244410216269,
2.44319480021627,
-2.... | [
4.35316973,
0,
2.6655476879948243e-16,
-4.056090953503739e-16,
6.62409922,
4.056090953503739e-16,
0,
0,
6.62409922
] | [
39,
39,
39,
39,
14,
14,
14,
14,
76,
76
] | [
1,
1,
1
] | alex<agm003019146> | Y2Si2Os | P4/mbm | Os-Si-Y | 10 | # generated using pymatgen
data_Y2Si2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35316973
_cell_length_b 6.62409922
_cell_length_c 6.62409922
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.086698 | null | null | -0.000055 | 5,302.939822 | 114.129227 |
[
0,
0,
0,
4.228896988548403,
2.7108477190188722,
5.895379286644762,
1.1439235037742843,
0.7332887108236318,
2.619319778899691,
2.6864102461613437,
1.7220682149212516,
4.257349532772227
] | [
3.790306771675101,
0,
1.5394805877722262,
1.582513720647586,
3.4441364298425023,
1.5394805877722262,
0,
0,
5.43573789
] | [
39,
14,
14,
76
] | [
1,
1,
1
] | alex<agm003167782> | YSi2Os | R-3m | Os-Si-Y | 4 | # generated using pymatgen
data_YSi2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09101771
_cell_length_b 4.09101771
_cell_length_c 5.43573789
_cell_angle_alpha 67.89485350
_cell_angle_beta 67.89485350
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08209 | null | null | -0.000026 | 6,019.61818 | 145.154312 |
[
3.3056171554088016,
3.847696526336143,
2.713936750503705,
0.5725957399115822,
2.941535464164832,
1.4735036057102886,
2.8216567422418803,
1.0093314605545816,
1.4735036057102893,
1.3858185272812427,
1.613075224040238,
3.568586449620387,
2.166144523822349,
2.52136480663399,
-0.2123893391305... | [
3.907070214043545,
0,
-1.5143041289557264,
-0.5887758135240545,
3.8624526791761946,
-1.5143041289557264,
0,
0,
5.77980575
] | [
39,
14,
14,
14,
76
] | [
1,
1,
1
] | alex<agm002355514> | YSi3Os | I4mm | Os-Si-Y | 5 | # generated using pymatgen
data_YSi3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19026427
_cell_length_b 4.19026427
_cell_length_c 5.77980575
_cell_angle_alpha 111.18535830
_cell_angle_beta 111.18535830
_cell_angle_gamma 90.02372798
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.034556 | null | null | -0.00001 | 5,631.667012 | 117.299164 |
[
2.0929689385716244,
2.2901296259723116,
0.4877305317881349,
1.159122442934538,
1.268313445925009,
3.868420724560493,
0,
0,
0,
2.7208056029052647,
2.9771094080245804,
2.5830539195385946,
0.5312857786008974,
0.5813336638727398,
1.7730973368100333,
1.7864362288168252,
1.2008702519144515... | [
3.5728724576336504,
0,
-1.07056521050107,
-0.3207810761274877,
3.5584430718973206,
-1.0705652122672253,
0,
0,
6.497281679116923
] | [
20,
20,
13,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm001074402> | Ca2AlO4 | I4/mmm | Al-Ca-O | 7 | # generated using pymatgen
data_Ca2AlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72981601
_cell_length_b 3.72981601
_cell_length_c 6.49728168
_cell_angle_alpha 106.68016755
_cell_angle_beta 106.68016755
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.038357 | null | null | 0.01192 | 1,047.209475 | 121.165909 |
[
0,
0,
0,
2.6237179524026364,
4.1282631504867505e-16,
3.0255853525592205,
2.6849597862253356,
2.308319081940903,
0.32207127131686986,
0.3105457800843918,
2.727423820761187,
4.987388494974136,
3.806227376151652,
1.4198226756739518,
2.4617922143914432,
2.405101056593801,
3.4751208554685... | [
5.247435904805273,
0,
-1.8559225127380339,
-2.2519303384955456,
5.035742902702089,
-0.7417109388274358,
0,
0,
7.907093217856475
] | [
25,
25,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-556506 | MnCdF5 | C2/c | Cd-F-Mn | 14 | # generated using pymatgen
data_MnCdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56597089
_cell_length_b 5.56597089
_cell_length_c 7.90709322
_cell_angle_alpha 97.65790874
_cell_angle_beta 109.47775961
_cell_angle_gamma 109.69426441
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004054 | 0 | null | 0.038322 | 1,477.126011 | 32.526211 |
[
2.9521486845473466,
2.701884901789527,
3.427231551098365,
3.193380276639745,
2.4119880362392134,
7.372857521098366,
0,
0,
0,
0,
0,
3.94562597,
4.309904736093051,
3.9367929620556654,
3.558860014342201,
3.744633189221403,
1.5512613429064255,
4.835314901871311,
4.654466510963465,
... | [
5.200465496361857,
0,
1.454418566098366,
0.945063464825234,
5.11387293802874,
1.4544185660983657,
0,
0,
7.89125194
] | [
25,
25,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003758878> | MnCdF5 | C2/c | Cd-F-Mn | 14 | # generated using pymatgen
data_MnCdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40001618
_cell_length_b 5.40001618
_cell_length_c 7.89125194
_cell_angle_alpha 74.37524330
_cell_angle_beta 74.37524330
_cell_angle_gamma 76.04936751
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.054342 | null | null | 0.038116 | 1,477.126011 | 35.169247 |
[
5.317292239380683,
0.15902828989343773,
4.461323868473756,
2.0487234206281215,
3.8614801615839314,
5.133391615851682,
2.2558125177620707,
1.1194745618211546,
2.5090032501007813,
4.7824648665408445,
1.5729695584175964,
-0.2185469398145272,
5.0833304242575625,
3.4120668760141557,
3.0794904... | [
6.688673916120678,
0,
-2.0474329241552494,
-2.3811883650356687,
6.257509737488593,
-2.035268464437805,
0,
0,
9.08577625
] | [
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003459345> | La4MgNi2 | Cc | La-Mg-Ni | 14 | # generated using pymatgen
data_La4MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99502254
_cell_length_b 6.99777135
_cell_length_c 9.08577625
_cell_angle_alpha 106.90856588
_cell_angle_beta 107.01958328
_cell_angle_gamma 103.90103443
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.082925 | null | null | 0.000136 | 2,740.03018 | 47.002613 |
[
-1.7791894308569321e-16,
2.905636845,
3.028040367204546,
2.428045445,
0,
1.738348862795454,
2.428045445,
0,
7.794429597204545,
-1.7791894308569321e-16,
2.905636845,
6.504738092795454,
0,
0,
4.76638923,
2.428045445,
2.905636845,
3.265938472058713e-16,
1.2802967570912724,
3.93869... | [
4.85609089,
0,
2.973498082403561e-16,
-3.5583788617138643e-16,
5.81127369,
3.5583788617138643e-16,
0,
0,
9.53277846
] | [
25,
25,
25,
25,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003485395> | Mn2CdF6 | Pnnm | Cd-F-Mn | 18 | # generated using pymatgen
data_Mn2CdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85609089
_cell_length_b 5.81127369
_cell_length_c 9.53277846
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047727 | null | null | 0.074339 | 1,531.166601 | 65.521912 |
[
0,
0,
0,
2.5590743,
2.5590743,
5.23804228,
0,
0,
3.497517201012442,
2.5590743,
2.5590743,
8.735559481012443,
2.5590743,
2.5590743,
1.740525078987558,
0,
0,
6.978567358987558,
1.5901675177422838,
1.5901675177422838,
3.5667368821341867,
3.527981082257716,
3.527981082257716,... | [
5.1181486,
0,
3.1339621502752534e-16,
-3.1339621502752534e-16,
5.1181486,
3.1339621502752534e-16,
0,
0,
10.47608456
] | [
25,
25,
48,
48,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003485394> | MnCd2F6 | P4_2/mnm | Cd-F-Mn | 18 | # generated using pymatgen
data_MnCd2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11814860
_cell_length_b 5.11814860
_cell_length_c 10.47608456
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.006009 | null | null | 0.03644 | 1,427.662342 | 68.086205 |
[
0,
0,
0,
3.320256054192745,
2.347775571195379,
5.750852179999998,
5.138992181756937,
3.6338162201849804,
5.750852179999999,
1.501519926628554,
1.0617349222057777,
5.750852179999999,
4.229624117974842,
1.0617349222057777,
7.325923869251124,
2.4108879904106493,
3.633816220184981,
4.1... | [
4.980384081289119,
0,
2.8754260899999995,
1.6601280270963719,
4.69555114239076,
2.87542609,
0,
0,
5.750852179999999
] | [
25,
48,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002269964> | MnCdF6 | Fm-3m | Cd-F-Mn | 8 | # generated using pymatgen
data_MnCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75085218
_cell_length_b 5.75085218
_cell_length_c 5.75085218
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018132 | null | null | 0.022305 | 1,478.670655 | 29.616552 |
[
0,
0,
0,
1.2086139293848437,
1.4227362518658189,
3.005827704832643,
2.0680057349453724,
2.434380952129786,
-0.502929756406532,
0.5031953960356182,
2.8928379029967033,
1.2514489737844197,
2.773424268294598,
0.9642793009989012,
1.2514489746416906
] | [
3.908538704424088,
0,
-1.5715851945010386,
-0.631919040093872,
3.857117203995605,
-1.5715851962155807,
0,
0,
5.6460683391427295
] | [
70,
14,
14,
76,
76
] | [
1,
1,
1
] | mp-567093 | Yb(SiOs)2 | I4/mmm | Os-Si-Yb | 5 | # generated using pymatgen
data_Yb(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21266600
_cell_length_b 4.21266600
_cell_length_c 5.64606834
_cell_angle_alpha 111.90457718
_cell_angle_beta 111.90457718
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | -0 | 6,650.769021 | 147.432236 |
[
1.5218249617165542,
2.635878153335301,
4.3043709997614465,
-1.0617618746065934e-16,
5.271756306670601,
0,
-1.5218249617165547,
2.635878153335301,
2.152185500238553,
0.8180195712766749,
5.271756306670602,
-3.5174918430686533,
4.156465099511325,
3.34430388269671,
2.93906465640803,
1.1128... | [
6.087299846866218,
0,
-2.152185500954212,
-3.0436499234331094,
5.271756306670602,
-2.152185499522894,
0,
0,
6.4565565
] | [
70,
70,
70,
14,
14,
14,
14,
76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002241312> | Yb3(SiOs)4 | I-43m | Os-Si-Yb | 11 | # generated using pymatgen
data_Yb3(SiOs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45655650
_cell_length_b 6.45655650
_cell_length_c 6.45655650
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.033987 | null | null | -0 | 6,209.492797 | 120.938042 |
[
6.984079474362281,
3.5464268000495833,
6.27941154247831,
1.5646600358998985,
0.10440781478881563,
6.674099233580801,
0.7596784716450596,
1.3718420606798265,
2.9036363985808005,
6.179097910107442,
4.8138610459405955,
2.5089487074783112,
3.663906999854537,
2.786583918228119,
2.706292553029... | [
5.433741363013713,
0,
0.8210611355295554,
2.310016582993628,
4.91826886072941,
0.8210611355295554,
0,
0,
7.54092567
] | [
70,
70,
70,
70,
14,
14,
76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002242758> | Yb2SiOs2 | C2/c | Os-Si-Yb | 10 | # generated using pymatgen
data_Yb2SiOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49542415
_cell_length_b 5.49542415
_cell_length_c 7.54092567
_cell_angle_alpha 81.40737066
_cell_angle_beta 81.40737066
_cell_angle_gamma 64.02637691
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.057898 | null | null | -0.000072 | 6,046.866293 | 105.89109 |
[
3.312254159936118,
3.8382802092563875,
2.8412769263421223,
0.585591734831825,
2.928158640739505,
1.5307967822660609,
2.810942458081864,
1.0077862907855162,
1.5307967840077212,
1.376781098108713,
1.5954305998821263,
3.5990468292466864,
2.156342974049082,
2.498796336879318,
-0.180393326229... | [
3.8825411726137404,
0,
-1.4852291576836458,
-0.5681602738863369,
3.8407446999079773,
-1.4852291611669666,
0,
0,
5.81729475825834
] | [
70,
14,
14,
14,
76
] | [
1,
1,
1
] | alex<agm002316518> | YbSi3Os | I4mm | Os-Si-Yb | 5 | # generated using pymatgen
data_YbSi3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15692574
_cell_length_b 4.15692574
_cell_length_c 5.81729476
_cell_angle_alpha 110.93387579
_cell_angle_beta 110.93387579
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.01588 | null | null | -0 | 5,255.048584 | 98.789688 |
[
3.0041469450000005,
0.3581499724578579,
1.5773434863542513,
1.0013823149999999,
4.057470642146991,
5.685807751991363,
3.004146945,
3.690563743354867,
3.371932308178781,
1.001382315,
0.7250568712499817,
3.8912189301668327,
1.0013823149999999,
2.3394380149507246,
0.21494514612068652,
3.0... | [
4.00552926,
0,
2.4526792935750333e-16,
-2.703787825962448e-16,
4.4156206146048484,
-0.9982893316543855,
0,
0,
8.26144057
] | [
70,
70,
14,
14,
14,
14,
76,
76
] | [
1,
1,
1
] | alex<agm002240756> | YbSi2Os | P2_1/m | Os-Si-Yb | 8 | # generated using pymatgen
data_YbSi2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00552926
_cell_length_b 4.52706163
_cell_length_c 8.26144057
_cell_angle_alpha 102.73933948
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 5,539.963904 | 106.543472 |
[
2.285490809181357,
1.63656716637992,
3.8314857216835287,
3.773836297600818,
2.702323960846947,
6.326606010464685,
0,
0,
0,
0.7380963454272673,
2.1694455636134338,
1.2373734330370536,
0,
0,
2.604299,
3.7677598988183547,
4.3388911272268675,
3.7121202991111604
] | [
4.58313441592764,
0,
2.4747468660741068,
1.4761926908545346,
4.3388911272268675,
2.4747468660741068,
0,
0,
5.208598
] | [
70,
70,
14,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002317897> | Yb2SiOs3 | R-3m | Os-Si-Yb | 6 | # generated using pymatgen
data_Yb2SiOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20859800
_cell_length_b 5.20859800
_cell_length_c 5.20859800
_cell_angle_alpha 61.63236414
_cell_angle_beta 61.63236414
_cell_angle_gamma 61.63236414
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075629 | null | null | 0.000037 | 6,661.560948 | 155.382202 |
[
1.9600608950000002,
1.1316416853563083,
1.9013889611920003,
-2.9310338563644706e-16,
2.2632833707126174,
4.861654038808,
0,
0,
0,
1.9600608950000002,
1.1316416853563083,
4.257004179393,
-2.9310338563644706e-16,
2.2632833707126174,
2.506038820607
] | [
3.9201217900000005,
0,
1.1104801242381213e-15,
-1.9600608950000014,
3.3949250560689257,
2.400382301195646e-16,
0,
0,
6.763043
] | [
62,
62,
16,
8,
8
] | [
1,
1,
1
] | mp-5598 | Sm2SO2 | P-3m1 | O-S-Sm | 5 | # generated using pymatgen
data_Sm2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92012179
_cell_length_b 3.92012179
_cell_length_c 6.76304300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.9166 | null | -0.000004 | 2,687.335348 | 131.445023 |
[
0,
0,
5.682577637004199,
0,
0,
2.3914010729958024,
1.813009735,
1.813009735,
2.2202965687907411e-16,
1.813009735,
1.813009735,
4.036989355
] | [
3.62601947,
0,
2.2202965687907411e-16,
-2.2202965687907411e-16,
3.62601947,
2.2202965687907411e-16,
0,
0,
8.07397871
] | [
57,
57,
12,
28
] | [
1,
1,
1
] | alex<agm003899036> | La2MgNi | P4/mmm | La-Mg-Ni | 4 | # generated using pymatgen
data_La2MgNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62601947
_cell_length_b 3.62601947
_cell_length_c 8.07397871
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084107 | null | null | 0.000004 | 2,664.583223 | 50.00898 |
[
1.9499297551920642,
2.3606552631291193,
6.348287019093824,
1.9499297551920642,
2.3606552631291193,
1.9573403609061772,
1.9515064623429415e-8,
0.1937927886750797,
4.15281369,
1.9499297555069406,
6.230798109425151,
6.381638209069978e-16,
3.586392432026433e-10,
4.4080303607562845,
3.0671950... | [
3.89985951,
0,
2.387975233022933e-16,
-1.9499297544917262,
6.2471866039307065,
4.007307742213402e-16,
0,
0,
8.30562738
] | [
62,
62,
62,
62,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002303187> | Sm4S3O4 | Amm2 | O-S-Sm | 11 | # generated using pymatgen
data_Sm4S3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89985951
_cell_length_b 6.54443019
_cell_length_c 8.30562738
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.33467079
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018235 | null | null | 0.00005 | 2,616.297937 | 80.910362 |
[
5.08549613342,
1.49767178616,
4.858204201488,
1.7951736334199997,
1.7988412138400003,
4.858204201488,
3.3122952736549998,
0.270010786804,
2.331747,
3.2683497263449994,
6.323015213195999,
6.995241000000001,
6.558672226345,
3.5665237868040003,
6.995241000000001,
4.7854713665799995,
4.7... | [
6.580645,
0,
4.029482917787517e-16,
-4.037064093797639e-16,
6.593026,
4.037064093797639e-16,
0,
0,
9.326988
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
32,
32,
32,
32,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557625 | Yb3GeO | Pnma | Ge-O-Yb | 20 | # generated using pymatgen
data_Yb3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58064500
_cell_length_b 6.59302600
_cell_length_c 9.32698800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004026 | null | null | 0.000007 | 2,888.12925 | 52.852901 |
[
2.700561450167637,
4.224401138758431,
4.904348992963978,
4.879431743890302,
1.153144823511217,
8.18941834796398,
1.9902773887467275,
1.4974583363834166,
3.211885193125097,
5.509039089312722,
3.9938065903503466,
6.5968127928028615,
5.5897158053112115,
3.8800876258862305,
9.88188214780286,... | [
5.697518136691552,
0,
3.261814315463979,
1.882475057366386,
5.3775459622696475,
3.261814315463979,
0,
0,
6.57013871
] | [
70,
70,
70,
70,
70,
70,
32,
32,
8,
8
] | [
1,
1,
1
] | mp-865834 | Yb3GeO | C2/c | Ge-O-Yb | 10 | # generated using pymatgen
data_Yb3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56514627
_cell_length_b 6.56514627
_cell_length_c 6.57013871
_cell_angle_alpha 60.20897493
_cell_angle_beta 60.20897493
_cell_angle_gamma 60.28464574
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.000006 | 2,888.12925 | 52.415634 |
[
5.632973307785265,
4.141190204165128,
6.690493450008511,
4.824016605146732,
1.2419583744995055,
8.092863074004077,
2.7840241404835,
4.141190204165128,
5.047077559450354,
1.9750674378449677,
1.2419583744995055,
6.449447183445921,
1.9742910640219828,
1.5494885552775182,
3.1596823988646006,... | [
5.697898334603529,
0,
3.286831781116315,
1.9101424110267033,
5.383148578664634,
3.2708875123381165,
0,
0,
6.58222134
] | [
70,
70,
70,
70,
70,
70,
32,
32,
8,
8
] | [
1,
1,
1
] | alex<agm002176540> | Yb3GeO | Imma | Ge-O-Yb | 10 | # generated using pymatgen
data_Yb3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57794106
_cell_length_b 6.58222134
_cell_length_c 6.58222134
_cell_angle_alpha 60.20306043
_cell_angle_beta 60.02150873
_cell_angle_gamma 60.02150873
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023164 | null | null | -0 | 2,888.12925 | 51.645428 |
[
2.327729145,
2.327729145,
2.8506460467062553e-16,
2.327729145,
0,
2.327729145,
-1.4253230233531276e-16,
2.327729145,
2.327729145,
0,
0,
0,
2.327729145,
2.327729145,
2.3277291450000006
] | [
4.65545829,
0,
2.8506460467062553e-16,
-2.8506460467062553e-16,
4.65545829,
2.8506460467062553e-16,
0,
0,
4.65545829
] | [
70,
70,
70,
32,
8
] | [
1,
1,
1
] | alex<agm002176539> | Yb3GeO | Pm-3m | Ge-O-Yb | 5 | # generated using pymatgen
data_Yb3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65545829
_cell_length_b 4.65545829
_cell_length_c 4.65545829
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.027703 | null | null | 0 | 2,888.12925 | 56.154091 |
[
3.2116741220307943,
2.327450532190681,
3.7650663143475254,
2.9439564146697155,
2.6580062592932308,
7.524809174347524,
0,
0,
0,
0,
0,
3.75974286,
4.537683886991362,
3.943361714730404,
7.584438534705466,
1.3555183697829603,
1.3661198554592138,
7.465179813989582,
1.6179466497091477,... | [
5.09668070151476,
0,
1.8851948843475248,
1.0589498351857498,
4.985456791483911,
1.8851948843475248,
0,
0,
7.51948572
] | [
25,
25,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-555156 | MnCrF5 | C2/c | Cr-F-Mn | 14 | # generated using pymatgen
data_MnCrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43416175
_cell_length_b 5.43416175
_cell_length_c 7.51948572
_cell_angle_alpha 69.70123169
_cell_angle_beta 69.70123169
_cell_angle_gamma 72.35506694
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009432 | 2.0569 | null | 0.083742 | 2,251.122454 | 63.949715 |
[
3.027322892236284,
2.216908989163364,
5.120994669885439,
0,
0,
0,
4.339601331327137,
3.573352288192614,
5.359945130496668,
3.6055977317349863,
1.3956279191617684,
6.736607885314857,
2.449048052737582,
3.0381900591649598,
3.5053814544560207,
1.715044453145431,
0.8604656901341143,
4.... | [
4.560224175241764,
0,
2.431402279069182,
1.494421609230804,
4.433817978326728,
2.5038599607016967,
0,
0,
5.3067271
] | [
25,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002389330> | MnCrF6 | C2/m | Cr-F-Mn | 8 | # generated using pymatgen
data_MnCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16791656
_cell_length_b 5.30672710
_cell_length_c 5.30672710
_cell_angle_alpha 61.84700875
_cell_angle_beta 61.93452986
_cell_angle_gamma 61.93452986
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031336 | null | null | 0.065239 | 2,186.529694 | 31.542181 |
[
-1.5733500300593273,
2.248192491061422,
2.6884162942610716,
0,
0,
0,
2.4133937454011227,
3.3900361030081214,
-1.4225254457582825,
1.5808848600167293,
1.1063488791147227,
1.7576342837209054e-10,
0.058253989893018755,
3.3900361030081223,
2.688416294442475,
4.01158401453703,
1.106348879... | [
4.785838910028404,
0,
-2.6884162939039054,
-3.146700060118655,
4.496384982122844,
-0.1124147414778569,
0,
0,
5.48924733
] | [
25,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002389331> | MnCrF6 | Fm-3m | Cr-F-Mn | 8 | # generated using pymatgen
data_MnCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48924733
_cell_length_b 5.48924733
_cell_length_c 5.48924733
_cell_angle_alpha 91.17344695
_cell_angle_beta 119.32483849
_cell_angle_gamma 119.32483849
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045706 | null | null | 0.05926 | 2,186.529694 | 75.315147 |
[
3.2739756789851593,
3.5696107842588196,
5.0210618302091685,
2.447727362046087,
1.67100959176956,
2.54352829709096,
0,
0,
0,
3.80451042683713,
1.6886390387145194,
6.279580202593237,
1.3422626516997729,
0.24609219598976628,
4.010139530249099,
4.550287840501872,
4.391251754766733,
6.2... | [
4.810302341420881,
0,
1.0148460238790384,
0.9114006996103653,
5.24062037602838,
1.1148828434210898,
0,
0,
5.43486126
] | [
25,
25,
24,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003514568> | Mn2CrF8 | C2/m | Cr-F-Mn | 11 | # generated using pymatgen
data_Mn2CrF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91618969
_cell_length_b 5.43486126
_cell_length_c 5.43486126
_cell_angle_alpha 78.16257029
_cell_angle_beta 78.08681319
_cell_angle_gamma 78.08681319
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080521 | null | null | 0.087587 | 2,035.757982 | 65.855453 |
[
2.8099463098699995,
4.79751687119759,
6.488240647728727,
0.002876113383999727,
4.464341445603598,
3.6235326028057337,
0.06556330986999992,
1.285545800544626,
1.444218850200347,
2.7472591133839996,
1.6187212261386188,
4.30892689512334,
5.143423820812,
4.038819045589886,
-0.563839164641720... | [
5.488766,
0,
3.3608998565844105e-16,
-3.7248016149809257e-16,
6.0830626717422165,
-1.0141177820709255,
0,
0,
8.94657728
] | [
81,
81,
81,
81,
29,
29,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-559727 | Tl2CuAsO4 | P2_1 | As-Cu-O-Tl | 16 | # generated using pymatgen
data_Tl2CuAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48876600
_cell_length_b 6.16701600
_cell_length_c 8.94657728
_cell_angle_alpha 99.46483325
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.018278 | 1.6119 | null | 0.000013 | 5,045.5279 | 23.355864 |
[
-1.8821258183532847e-16,
3.0737447232356203,
2.1321584925,
-2.6573657533929e-16,
4.339807616764379,
6.3964754775,
0,
0,
4.264316985,
0,
0,
0,
2.15310371,
0.3251736775502204,
2.1321584925,
2.1531037099999994,
7.088378662449779,
6.3964754775,
2.15310371,
2.1942231884105636,
7.9... | [
4.30620742,
0,
2.6367915666837907e-16,
-4.539491571746185e-16,
7.41355234,
4.539491571746185e-16,
0,
0,
8.52863397
] | [
57,
57,
12,
12,
12,
12,
12,
12,
12,
12,
28,
28
] | [
1,
1,
1
] | alex<agm003748506> | LaMg4Ni | Pmma | La-Mg-Ni | 12 | # generated using pymatgen
data_LaMg4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30620742
_cell_length_b 7.41355234
_cell_length_c 8.52863397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073148 | null | null | 0.000281 | 1,924.086667 | 44.904991 |
[
2.6763526220266742,
7.368585653118776,
-0.358769332805194,
1.0946270621514085,
1.0436882822694733,
7.214301831624334,
3.3383042852444356,
2.75146292029703,
4.942685361511135,
0.4326753989336472,
5.660811015091219,
1.9128471373080054,
2.3232370073766364,
6.611269766735316,
4.1735094638951... | [
4.977037882152492,
0,
-0.6214442438828576,
-1.2060581979744092,
8.41227393538825,
-1.0910658472980017,
0,
0,
8.56804259
] | [
81,
81,
29,
29,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004975566> | TlCu(AsO3)2 | C2/c | As-Cu-O-Tl | 20 | # generated using pymatgen
data_TlCu(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01568530
_cell_length_b 8.56804259
_cell_length_c 8.56804259
_cell_angle_alpha 97.31598420
_cell_angle_beta 97.11724623
_cell_angle_gamma 97.11724623
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.060362 | null | null | 0 | 4,031.348433 | 15.793702 |
[
0,
0,
3.929715175,
0,
0,
0,
3.523638047078702,
1.7714828976700043,
3.921339657604604,
1.0993289015998382,
3.787565538662693,
-0.008375517395396104,
1.4052745918249434,
3.5331376756569934,
3.9213396576046042,
3.217692356853597,
2.025910760675703,
-0.008375517395395882,
4.930346199... | [
5.653819668882747,
0,
-1.9732331048953962,
-1.0308527202042066,
5.559048436332697,
-1.9732331048953962,
0,
0,
7.85943035
] | [
81,
81,
29,
29,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005064774> | TlCuAsO5 | C2/c | As-Cu-O-Tl | 16 | # generated using pymatgen
data_TlCuAsO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98826567
_cell_length_b 5.98826567
_cell_length_c 7.85943035
_cell_angle_alpha 109.23943935
_cell_angle_beta 109.23943935
_cell_angle_gamma 93.09260217
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.06418 | null | null | 0.008061 | 4,170.519352 | 56.731693 |
[
1.9341158406693404,
2.4455328773554985,
5.91114951,
5.406747574346318e-10,
1.9754338060430023,
1.9703831700000003,
1.93411584,
0,
1.184304386318097e-16,
1.93411584,
0,
3.94076634,
8.930236148122266e-10,
3.262791628997208,
4.358972916822435,
1.9341158403169918,
1.1581750544012932,
0... | [
3.86823168,
0,
2.368608772636194e-16,
-1.9341158387899848,
4.420966683398501,
2.9547856140237374e-16,
0,
0,
7.88153268
] | [
57,
57,
6,
6,
7,
7,
7,
7,
9,
9
] | [
1,
1,
1
] | mp-556405 | LaCN2F | Cmcm | C-F-La-N | 10 | # generated using pymatgen
data_LaCN2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86823168
_cell_length_b 4.82553111
_cell_length_c 7.88153268
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.62875676
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.6828 | null | null | 2,420.661436 | 76.458549 |
[
0.9950578999999998,
4.322431427645124,
0.2688558857205751,
2.9851737000000003,
0.9659051584431724,
4.9368588344551325,
0.9950578999999998,
3.501440705752724,
3.57125686634108,
2.9851737000000003,
1.7868958803355721,
1.6344578538346286,
2.9851737000000003,
2.7287676114462416,
0.8371636781... | [
3.9802316,
0,
2.4371889444025743e-16,
-3.2381722364834365e-16,
5.288336586088296,
-1.3061613098242917,
0,
0,
6.51187603
] | [
57,
57,
6,
6,
7,
7,
7,
7,
9,
9
] | [
1,
1,
1
] | alex<agm004999127> | LaCN2F | P2_1/m | C-F-La-N | 10 | # generated using pymatgen
data_LaCN2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98023160
_cell_length_b 5.44725263
_cell_length_c 6.51187603
_cell_angle_alpha 103.87376281
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.003838 | null | null | -0.000006 | 2,420.661436 | 66.962776 |
[
7.625221933136406,
3.830752796698606,
4.4830232577404,
4.660008959027309,
0,
6.509003544875365,
1.5167047919461922,
1.7980769065771067,
5.340986758067664,
4.577913024777517,
1.7980769065771067,
3.4057709391398543,
1.434608857741849,
0,
2.2377541523814086,
4.564013700305082,
3.8307527... | [
6.094617816769158,
0,
2.1545046372567733,
3.047308908313441,
5.628829703275713,
1.0772523185512908,
0,
0,
6.59225306
] | [
57,
57,
57,
57,
57,
57,
6,
7,
7,
7,
9,
9
] | [
1,
1,
1
] | alex<agm004628140> | La6CN3F2 | C2/m | C-F-La-N | 12 | # generated using pymatgen
data_La6CN3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46422900
_cell_length_b 6.49078485
_cell_length_c 6.59225306
_cell_angle_alpha 80.44661969
_cell_angle_beta 70.53102024
_cell_angle_gamma 60.13524760
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084074 | null | null | 0 | 2,882.513693 | 57.043732 |
[
1.87197448,
1.436865600753142,
0.9889345938135407,
1.8719744799999998,
4.641255590693486,
3.7065555726182793,
-9.531850501662948e-17,
1.5566693202153297,
4.730658359370424,
-2.76859078080111e-16,
4.5214518712312985,
-0.03516819293860442,
1.8719744799999998,
3.039060595723314,
-1.03015761... | [
3.74394896,
0,
2.292507555017531e-16,
-3.721775830967405e-16,
6.078121191446628,
-2.0603152235681805,
0,
0,
6.75580539
] | [
57,
57,
57,
57,
6,
7,
9,
9
] | [
1,
1,
1
] | alex<agm004815366> | La4CNF2 | P2/m | C-F-La-N | 8 | # generated using pymatgen
data_La4CNF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74394896
_cell_length_b 6.41782331
_cell_length_c 6.75580539
_cell_angle_alpha 108.72523961
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045966 | null | null | 0.000019 | 2,892.716833 | 72.522446 |
[
2.3527112889943553,
0.7447899398431335,
2.0074836008524013,
0.9819399920231235,
3.193127149657913,
4.392888184289634,
0.8118037816700475,
6.6156294026191675,
3.6317526367778976,
3.2440129308951655,
5.6091440957022,
5.994884459055552,
-0.07949786023076309,
1.7512752467601023,
-0.355648221... | [
3.6267471363286634,
0,
-0.8106848839150759,
-0.4622320656642604,
7.3604193424623015,
-2.067879707305299,
0,
0,
8.517800828850675
] | [
57,
57,
57,
57,
57,
57,
6,
7,
7,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004599431> | La6CN2F3 | C2/m | C-F-La-N | 12 | # generated using pymatgen
data_La6CN2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71624875
_cell_length_b 7.65934448
_cell_length_c 8.51780083
_cell_angle_alpha 105.66315353
_cell_angle_beta 102.60016332
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.059842 | null | null | 0.000387 | 2,890.150413 | 68.696777 |
[
3.602600104299691,
2.547422963653674,
6.2398864199999995,
5.403900156449535,
3.8211344454805114,
9.35982963,
1.801300052149847,
1.273711481826836,
3.1199432100000006,
0,
0,
0,
2.6607435382317877,
3.8794092931970527,
7.8712298458719605,
4.544456670367593,
1.215436634110295,
7.871229... | [
5.403900156449536,
0,
3.1199432099999993,
1.8013000521498437,
5.0948459273073485,
3.1199432100000006,
0,
0,
6.2398864199999995
] | [
11,
81,
81,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-555970 | NaTl2MoF6 | Fm-3m | F-Mo-Na-Tl | 10 | # generated using pymatgen
data_NaTl2MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23988642
_cell_length_b 6.23988642
_cell_length_c 6.23988642
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.000437 | 2.9199 | null | 0.01746 | 5,217.413657 | 40.858379 |
[
0.9060707615022114,
2.545191703053294,
4.65430915703676,
2.69883045082204,
3.8082208916218403,
7.767978786827174,
4.498942614756258,
1.2821625144847473,
4.640248343633457,
2.6928157712869374,
0,
1.5498044081935565,
5.436591084783559,
3.7712027072236203,
5.980341959183146,
2.86918200593... | [
5.385631542573875,
0,
3.099608816387113,
1.8121415230044229,
5.090383406106588,
3.0799933140735196,
0,
0,
6.228625
] | [
11,
81,
81,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004938031> | NaTl2MoF6 | C2/m | F-Mo-Na-Tl | 10 | # generated using pymatgen
data_NaTl2MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21390392
_cell_length_b 6.21950311
_cell_length_c 6.22862500
_cell_angle_alpha 60.31604925
_cell_angle_beta 60.07815174
_cell_angle_gamma 60.02977598
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.017573 | 5,217.413657 | 38.374821 |
[
2.9554401850000005,
1.7063241863835867,
2.9123703500000016,
-2.217147960411244e-15,
3.412648372767175,
8.737111050000001,
0,
0,
0,
0,
0,
5.8247407,
-2.217147960411244e-15,
3.412648372767175,
2.912370350000001,
2.9554401850000005,
1.7063241863835867,
8.737111050000001,
0.751089509... | [
5.910880370000001,
0,
1.6744161327789444e-15,
-2.955440185000002,
5.1189725591507615,
3.6193703626317113e-16,
0,
0,
11.6494814
] | [
11,
11,
81,
81,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005072103> | NaTlMoF6 | P-31c | F-Mo-Na-Tl | 18 | # generated using pymatgen
data_NaTlMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91088037
_cell_length_b 5.91088037
_cell_length_c 11.64948140
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.011368 | 4,617.969023 | 21.149296 |
[
0,
0,
0,
2.7966988370594636,
0.9611463007163398,
2.007910656459293,
0.6565871581911736,
2.8834389021490185,
2.007910657304511,
2.0738866818300816,
2.3088832517810203,
-0.20252274589133779,
1.379399313420556,
1.5357019510843382,
4.218344059655143
] | [
3.8667546764936085,
0,
-1.2644294993859262,
-0.4134686812429716,
3.844585202865358,
-1.264429497695489,
0,
0,
6.544680310845219
] | [
57,
12,
12,
28,
28
] | [
1,
1,
1
] | alex<agm002932225> | La(MgNi)2 | I4/mmm | La-Mg-Ni | 5 | # generated using pymatgen
data_La(MgNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06823963
_cell_length_b 4.06823963
_cell_length_c 6.54468031
_cell_angle_alpha 108.10775436
_cell_angle_beta 108.10775436
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.060989 | null | null | 0.000005 | 2,069.489863 | 63.782803 |
[
3.2239146896716266,
2.3498344796193207,
5.177198605596057,
5.54572885833069,
4.0421494178100215,
8.905738047084572,
0,
0,
0,
3.357152017052072,
6.905626046839227e-18,
9.132014300670157,
0,
0,
3.740853425,
1.0276697569490867,
3.195991948714671,
9.132014300670157,
4.696452388043222... | [
6.714304034104144,
0,
3.3006149013403157,
2.0553395138981734,
6.391983897429342,
3.3006149013403157,
0,
0,
7.48170685
] | [
55,
55,
28,
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004497192> | Cs2NiPd3F12 | R-3m | Cs-F-Ni-Pd | 18 | # generated using pymatgen
data_Cs2NiPd3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48170685
_cell_length_b 7.48170685
_cell_length_c 7.48170685
_cell_angle_alpha 63.82220994
_cell_angle_beta 63.82220994
_cell_angle_gamma 63.82220994
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.006714 | 5,252.632402 | 45.413536 |
[
0,
0,
5.16348142,
1.9810670799999999,
2.774549035,
2.911975026604161e-16,
1.9810670799999999,
5.0945336577284435,
2.3581590729644053,
1.98106708,
0.45456441227155675,
7.968803767035595,
-1.420580871147734e-16,
2.3199846227284433,
2.8053223470355957,
-1.9772617236423936e-16,
3.2291134... | [
3.96213416,
0,
2.426107458418194e-16,
-3.397842594790128e-16,
5.54909807,
3.397842594790128e-16,
0,
0,
10.32696284
] | [
19,
19,
11,
11,
11,
11,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-559067 | KNa2AuO2 | Pnnm | Au-K-Na-O | 12 | # generated using pymatgen
data_KNa2AuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96213416
_cell_length_b 5.54909807
_cell_length_c 10.32696284
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 2.0479 | null | null | 1,647.746188 | 36.67572 |
[
-3.413931216430033,
5.461482900464168,
2.1195778899103357,
-0.13149850984690223,
5.461482830373691,
4.016247575685428,
5.904959074445718,
1.547564966733149,
2.1423629182060493,
-0.1311354697902506,
5.459170545482302,
0.22694692242434047,
2.6225263678625876,
1.5475650368236278,
0.24569323... | [
7.427470831319052,
0,
-4.281213412561762,
-4.936442973303366,
7.009047867197318,
-0.029833079321852213,
0,
0,
8.5729873
] | [
19,
19,
19,
19,
19,
19,
11,
11,
79,
8
] | [
1,
1,
1
] | alex<agm004923296> | K6Na2AuO | Fm-3m | Au-K-Na-O | 10 | # generated using pymatgen
data_K6Na2AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57298730
_cell_length_b 8.57298730
_cell_length_c 8.57298730
_cell_angle_alpha 90.19938359
_cell_angle_beta 119.81070098
_cell_angle_gamma 119.95925971
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.078148 | null | null | -0.000523 | 3,884.225848 | 11.094009 |
[
-0.10463284976839851,
4.080312419198985,
-0.21689149914785386,
2.679421311739545,
1.7000297219537341,
6.077714965212277,
5.1254065253200425,
1.3352173583394404,
3.1857821502298505,
-0.6876400718741302,
1.6262223250594188,
2.7365513808667767,
0.07864917947700167,
4.161887671076267,
4.5232... | [
6.303946704174626,
0,
-2.6921571230280135,
-3.7291582422034795,
5.780342141152719,
-0.02454433090756425,
0,
0,
8.57752492
] | [
19,
19,
11,
11,
11,
11,
11,
11,
79,
8
] | [
1,
1,
1
] | alex<agm004923295> | K2Na6AuO | R-3m | Au-K-Na-O | 10 | # generated using pymatgen
data_K2Na6AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85473953
_cell_length_b 6.87892280
_cell_length_c 8.57752492
_cell_angle_alpha 90.20443456
_cell_angle_beta 113.12534085
_cell_angle_gamma 119.81178121
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.070656 | null | null | 0.000023 | 1,950.474915 | 11.718635 |
[
1.911178630913292,
1.0054803137535226,
5.52060989775175,
4.398616011612073,
2.221419043450054,
7.868236074948076,
4.660460105534469,
5.394614564520545,
5.947260682054505,
2.1730227248356875,
4.178675834824014,
3.5996345048581793,
1.4231579108883816,
0.9281898239598411,
1.7272336220714208... | [
6.043519043447031,
0,
0.8237793018527253,
0.5281196930007294,
6.400094878274067,
3.3848147479535293,
0,
0,
7.25927653
] | [
19,
19,
19,
19,
11,
11,
79,
79,
8
] | [
1,
1,
1
] | alex<agm004564990> | K4Na2Au2O | C2/m | Au-K-Na-O | 9 | # generated using pymatgen
data_K4Na2Au2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09940446
_cell_length_b 7.25927653
_cell_length_c 7.25927653
_cell_angle_alpha 62.20727029
_cell_angle_beta 82.23796998
_cell_angle_gamma 82.23796998
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.079919 | null | null | -0.00001 | 2,532.974493 | 17.242355 |
[
8.083232275408706,
6.0815177549995605,
7.041604531056409,
2.1941055600019683,
1.3997713329759114,
6.2541392652537455,
0.8894396279615235,
1.8906847698206288,
1.4221427602336405,
9.387898207449151,
5.590604318154844,
11.873601036076513,
5.406758943729686,
2.1245091684981037,
9.05042240730... | [
7.394342803623923,
0,
1.0604856954719917,
2.882995031786752,
7.4812890879754725,
2.761495240838161,
0,
0,
9.47376286
] | [
19,
19,
19,
19,
50,
50,
79,
79,
79,
79,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-557121 | K2Sn(AuS2)2 | P-1 | Au-K-S-Sn | 18 | # generated using pymatgen
data_K2Sn(AuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47000237
_cell_length_b 8.47981148
_cell_length_c 9.47376286
_cell_angle_alpha 70.99472136
_cell_angle_beta 81.83837892
_cell_angle_gamma 67.49451790
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 1.6433 | null | null | 1,773.251457 | 12.642768 |
[
0,
0,
0,
-1.8578061802255386,
2.6463276269129445,
2.803597411790756,
2.387859958467325,
0.8833219327114747,
2.9290577769856516,
-0.08751220720901158,
4.409333321114414,
0.13206382889217314,
-0.8266837099524105,
4.646862555030523,
3.749923449625912,
-1.9075161760946058,
2.903832982480... | [
6.015960111709391,
0,
-2.5460732177036873,
-3.715612360451077,
5.292655253825889,
-0.925359416418488,
0,
0,
6.53255424
] | [
19,
50,
79,
79,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004787537> | KSn(AuS2)2 | I222 | Au-K-S-Sn | 8 | # generated using pymatgen
data_KSn(AuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53255424
_cell_length_b 6.53255424
_cell_length_c 6.53255424
_cell_angle_alpha 98.14354064
_cell_angle_beta 112.93904174
_cell_angle_gamma 117.94312710
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.076111 | null | null | 0 | 1,461.227642 | 18.900213 |
[
0,
0,
0,
1.5452672237496352,
3.8511341915706616,
-0.09465271447878933,
2.3623311771042155,
1.3725913459696228,
5.268133002309971,
-0.9361996174429064,
2.611862768770142,
2.886232453605526,
-0.0771985586742607,
4.391084581758514,
-1.1035543624675168,
1.3205292835805458,
1.804744935964... | [
5.779997635739663,
0,
-0.5989846193798707,
-1.8723992348858127,
5.223725537540284,
-2.209968722788948,
0,
0,
7.98243363
] | [
11,
40,
40,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-561400 | NaZr2AgF11 | P-1 | Ag-F-Na-Zr | 15 | # generated using pymatgen
data_NaZr2AgF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81095132
_cell_length_b 5.97303517
_cell_length_c 7.98243363
_cell_angle_alpha 111.71505673
_cell_angle_beta 95.91647668
_cell_angle_gamma 105.88261486
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 0.618 | null | 0.004192 | 1,819.586285 | 52.446709 |
[
0,
0,
3.92317342,
0,
0,
0,
1.9358442699999998,
2.82811383,
5.71138921181007,
1.9358442699999998,
2.82811383,
2.1349576281899303,
-2.674607641681679e-16,
4.367965757218889,
1.6379783364719804,
1.9358442699999998,
4.479098243599314,
3.928019407996838e-16,
-7.88832907852183e-17,
1... | [
3.87168854,
0,
2.3707254889032446e-16,
-3.463440549533862e-16,
5.65622766,
3.463440549533862e-16,
0,
0,
7.84634684
] | [
11,
40,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004910315> | NaZrAg2F8 | Pmmm | Ag-F-Na-Zr | 12 | # generated using pymatgen
data_NaZrAg2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87168854
_cell_length_b 5.65622766
_cell_length_c 7.84634684
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.069233 | null | null | 0.00582 | 1,615.74738 | 64.160194 |
[
0,
0,
0,
1.9716074799999999,
1.97160748,
2.529318363537571,
1.9716074799999999,
1.97160748,
6.84110637646243,
0,
0,
4.68521237,
-1.2072613947784897e-16,
1.97160748,
1.4187877229143253,
1.97160748,
0,
7.951637017085676,
-1.2072613947784897e-16,
1.97160748,
7.951637017085676,
... | [
3.94321496,
0,
2.4145227895569794e-16,
-2.4145227895569794e-16,
3.94321496,
2.4145227895569794e-16,
0,
0,
9.37042474
] | [
64,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-562809 | GdBi2BrO4 | P4/mmm | Bi-Br-Gd-O | 8 | # generated using pymatgen
data_GdBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94321496
_cell_length_b 3.94321496
_cell_length_c 9.37042474
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.0232 | null | null | 4,976.379492 | 75.986092 |
[
0,
0,
0,
0,
0,
8.35988439024377,
0,
0,
3.445163269756229,
1.79388523,
1.79388523,
5.90252383,
1.79388523,
1.79388523,
9.947002690046716,
1.79388523,
1.79388523,
1.8580449699532828
] | [
3.58777046,
0,
2.1968758049572137e-16,
-2.1968758049572137e-16,
3.58777046,
2.1968758049572137e-16,
0,
0,
11.80504766
] | [
57,
57,
57,
12,
28,
28
] | [
1,
1,
1
] | alex<agm002220836> | La3MgNi2 | P4/mmm | La-Mg-Ni | 6 | # generated using pymatgen
data_La3MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58777046
_cell_length_b 3.58777046
_cell_length_c 11.80504766
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.098501 | null | null | 0.000011 | 2,650.486767 | 56.278202 |
[
2.7142570655978795,
2.7838934930512815,
3.2979812932717563,
1.4482261428081895,
1.4853815382967042,
9.10010258490364,
2.081241604203035,
2.1346375156739925,
13.077731123878406,
3.8376447254401755,
3.9361025583043516,
10.356922328099978,
0.32483848296589424,
0.33317247304363395,
2.0411615... | [
4.270644946133732,
0,
-0.6796472452844204,
-0.10816173772766213,
4.269275031347986,
-0.6796472461215943,
0,
0,
13.757378369581414
] | [
56,
56,
56,
49,
49,
35,
35,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-556004 | Ba3In2Br2O5 | I4/mmm | Ba-Br-In-O | 12 | # generated using pymatgen
data_Ba3In2Br2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32438766
_cell_length_b 4.32438766
_cell_length_c 13.75737837
_cell_angle_alpha 99.04244600
_cell_angle_beta 99.04244600
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.073995 | 1.2907 | null | null | 2,892.487367 | 65.714706 |
[
1.619185501057832,
3.3066023834872857,
5.067158784888312,
8.076506631884467,
4.306677674930622,
9.277690179168157,
7.0862183496167,
5.853551987276835,
6.674275663260869,
2.6094737833255994,
1.759728071141073,
7.6705733007956,
7.8277808524740555,
4.721455415402878,
7.439115218124487,
1.... | [
7.3299242396759405,
0,
1.7758121656427144,
2.3657678932663577,
7.6132800584179074,
3.7358698484137545,
0,
0,
8.83316695
] | [
13,
13,
15,
15,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-567975 | AlPNCl5 | P-1 | Al-Cl-N-P | 16 | # generated using pymatgen
data_AlPNCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54196912
_cell_length_b 8.80429523
_cell_length_c 8.83316695
_cell_angle_alpha 64.89214586
_cell_angle_beta 76.38141568
_cell_angle_gamma 68.83460215
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.016952 | 3.8585 | null | null | 1,837.074529 | 3.60201 |
[
3.0339982275,
0.4728077292990429,
4.302742136802041,
1.0113327424999996,
7.2461404489502845,
4.798613113279215,
3.0339982274999997,
4.206562305981296,
2.811629720816231,
1.0113327424999998,
3.512385872268031,
6.2897255292650245,
1.0113327424999996,
6.267192642381474,
-0.6471862319816825,... | [
4.04533097,
0,
2.477050811951079e-16,
-4.726492589638666e-16,
7.718948178249327,
-1.743768309918744,
0,
0,
10.84512356
] | [
47,
47,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
17,
17
] | [
1,
1,
1
] | mp-558368 | AgBi2S3Cl | P2_1/m | Ag-Bi-Cl-S | 14 | # generated using pymatgen
data_AgBi2S3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04533097
_cell_length_b 7.91346251
_cell_length_c 10.84512356
_cell_angle_alpha 102.72986450
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.012786 | 0.7834 | null | null | 4,271.107248 | 31.969912 |
[
0,
0,
4.352251,
0,
0,
0,
6.129740790353557e-11,
4.124338014244116,
6.5283765,
2.035271000044005,
2.960862987367473,
2.1761255000000004,
2.0352710000878833,
5.913152881522997,
6.5283765,
1.7419421624137135e-11,
1.1720481200885924,
2.1761255,
2.035271000033555,
2.257727639967539,... | [
4.070542,
0,
2.4924881155474325e-16,
-2.035270999894697,
7.085201001611589,
4.513882694737217e-16,
0,
0,
8.704502
] | [
47,
47,
83,
83,
16,
16,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-556094 | AgBiSCl2 | Cmcm | Ag-Bi-Cl-S | 10 | # generated using pymatgen
data_AgBiSCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07054200
_cell_length_b 7.37172987
_cell_length_c 8.70450200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.02706325
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.006909 | 1.0752 | null | 0 | 3,676.154901 | 32.346241 |
[
3.1837615434794833,
4.703602784043401,
0.3450449982311625,
5.57113053185234,
1.4017106977320386,
4.0644229565236785,
6.333583441340734,
1.992222198793399,
8.246395949481373,
6.709534038832691,
5.5609362148458255,
1.7340668843994085,
2.807810945987527,
1.134888767990975,
6.857374063313126... | [
6.996475165412712,
0,
0.17960163741781346,
2.5208698194075057,
6.6958249828368,
0.31413763029472164,
0,
0,
8.09770168
] | [
55,
55,
55,
55,
55,
55,
14,
14,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-556265 | Cs6Si2NiO8 | P-1 | Cs-Ni-O-Si | 17 | # generated using pymatgen
data_Cs6Si2NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99878000
_cell_length_b 7.16153191
_cell_length_c 8.09770168
_cell_angle_alpha 87.48593771
_cell_angle_beta 88.52952292
_cell_angle_gamma 69.32839521
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.017532 | 3.087 | null | -0.000001 | 4,799.42504 | 18.760815 |
[
5.408387801637973,
1.1007652603659175,
9.85268197876734,
1.3017357120319777,
4.899414945365917,
-0.009404188516727623,
1.9534961822283725,
6.88903414671633,
4.83624346366899,
4.756627331441578,
3.0903844617163294,
5.007034326581621,
1.2516318907677557,
2.7488287233435673,
3.2869525101668... | [
6.710123513669951,
0,
-0.237543559749389,
-4.652004177817351e-16,
7.59729937,
4.652004177817351e-16,
0,
0,
10.08082135
] | [
81,
81,
83,
83,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-556592 | TlBi(PS3)2 | P2_1 | Bi-P-S-Tl | 20 | # generated using pymatgen
data_TlBi(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71432681
_cell_length_b 7.59729937
_cell_length_c 10.08082135
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.02746822
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 2.0312 | null | null | 4,628.8611 | 15.867197 |
[
4.252499792255395,
2.583965479382872,
20.80390849074267,
2.103214244561462,
4.7323607906081016,
0.4054785956779865,
5.285436691961127,
6.237819298205334,
10.968605887567698,
3.9364767053751275,
1.9585439608452337,
3.3813537792214055,
2.4192373314417286,
5.3577823091457395,
17.82803330719... | [
4.244778427628653,
0,
0.44580105396289216,
2.110935609188204,
7.316326269990974,
0.33195817245776804,
0,
0,
20.43162786
] | [
83,
83,
83,
83,
83,
83,
83,
83,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-568758 | BiBr | C2/m | Bi-Br | 16 | # generated using pymatgen
data_BiBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26812400
_cell_length_b 7.62199944
_cell_length_c 20.43162786
_cell_angle_alpha 87.50382817
_cell_angle_beta 84.00458107
_cell_angle_gamma 73.74056144
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | 0.036982 | 0.7864 | null | -0.000001 | 6,248.93556 | 4.944042 |
[
1.1177562324999997,
2.106708747551911,
4.456568565860989,
3.3532686975,
3.0305685432502103,
-0.23707206868268332,
1.1177562324999997,
4.385837004566957,
2.6298864940383333,
3.3532686975,
0.751440286235164,
1.589610003139972
] | [
4.47102493,
0,
2.7377131847162594e-16,
-3.145675095256602e-16,
5.137277290802121,
-2.428493322821695,
0,
0,
6.64798982
] | [
83,
83,
35,
35
] | [
1,
1,
1
] | alex<agm002041391> | BiBr | Cmcm | Bi-Br | 4 | # generated using pymatgen
data_BiBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47102493
_cell_length_b 5.68235847
_cell_length_c 6.64798982
_cell_angle_alpha 115.30103441
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | 0.088386 | null | null | -0 | 6,248.93556 | 6.301037 |
[
-2.049587310024402,
5.128398783904176,
6.344633209107574,
5.426998159332693,
1.0241939302507368,
6.344633209107574,
4.5523303635516,
3.5287296002980693,
0.033988976794009376,
2.844434659322227,
0.41747451904842037,
5.166579921421138,
-1.1749195142433082,
2.6238631138568427,
5.16657992142... | [
7.292761134077959,
0,
-1.1440643108924258,
-3.915350284769668,
6.152592714154913,
-1.1440643108924258,
0,
0,
7.48869752
] | [
83,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-568301 | BiBr3 | C2/m | Bi-Br | 8 | # generated using pymatgen
data_BiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38195422
_cell_length_b 7.38195422
_cell_length_c 7.48869752
_cell_angle_alpha 98.91570739
_cell_angle_beta 98.91570739
_cell_angle_gamma 119.99782339
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000023 | 2.8692 | null | null | 6,480.821159 | 3.819472 |
[
4.917802528651408,
6.5582612527621515,
8.357977603528001,
-1.5052510277183981,
5.222312746393862,
3.2358141035280004,
-0.21253752802940135,
1.2954547466751907,
1.8863493964720002,
6.210516028340405,
2.6314032530434806,
7.008512896472,
4.882351059420221,
0.30582370101809014,
7.69172755275... | [
7.290692,
0,
4.464261310684608e-16,
-2.5854269993779937,
7.853715999437342,
5.062892185449612e-16,
0,
0,
10.244327
] | [
83,
83,
83,
83,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-610430 | BiBr3 | P2_1/c | Bi-Br | 16 | # generated using pymatgen
data_BiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29069200
_cell_length_b 8.26833041
_cell_length_c 10.24432700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.22143755
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061571 | 2.5189 | null | -0.000005 | 6,480.821159 | 3.910948 |
[
2.6050285204774757,
1.3353820194482278,
5.505510589899237,
0,
0,
0,
2.877173918225699,
3.7504313615481837,
4.066472726142024,
0.6398372856262442,
1.4761878487144944,
2.5983994998450206,
4.84236515307693,
3.609625532281917,
6.973583816196241,
3.3577968379471086,
3.0717092226006883,
... | [
4.909095843605202,
0,
0.9283896376805068,
0.5731065950979723,
5.085813380996411,
2.806573548360754,
0,
0,
5.83702013
] | [
23,
23,
23,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1275008 | V3Zn2O8 | C2/m | O-V-Zn | 13 | # generated using pymatgen
data_V3Zn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99611142
_cell_length_b 5.83702013
_cell_length_c 5.83702013
_cell_angle_alpha 61.26083255
_cell_angle_beta 79.29091352
_cell_angle_gamma 79.29091352
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033553 | 1.2376 | null | 0.006862 | 2,021.571639 | 156.005371 |
[
1.1804249558510778,
7.073042640903698,
8.493314271320001,
0.1234975439916022,
0.0634073582424132,
2.12861127132,
4.891164455851078,
7.073042640903698,
10.60079472868,
3.8342370439916023,
0.0634073582424132,
4.236091728680001,
-0.19745819437313294,
5.358810259508809,
10.382141721818,
0.... | [
7.421479,
0,
4.544345251144649e-16,
-2.40681700015732,
7.1364499991461114,
4.6116402846832385e-16,
0,
0,
12.729406
] | [
83,
83,
83,
83,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-752602 | BiBr3 | P2_1/c | Bi-Br | 16 | # generated using pymatgen
data_BiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42147900
_cell_length_b 7.53138013
_cell_length_c 12.72940600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.63703352
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000167 | 2.8714 | 3.625381 | -0.000003 | 6,480.821159 | 3.75552 |
[
7.27720677,
4.25930350181522,
-1.320745921333059e-15,
7.27720677,
2.12965175090761,
3.688665035,
5.6012261717759,
2.292840341362715,
6.053558081705402,
5.6012261717759,
6.38895525272283,
-1.041121058410808,
1.6759805982240992,
6.38895525272283,
1.041121058410803,
5.6012261717759,
4.0... | [
7.27720677,
0,
4.456003988806975e-16,
-3.912106800071342e-16,
6.38895525272283,
-3.6886650350000023,
0,
0,
7.377330069999999
] | [
83,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002138961> | BiBr3 | P-31m | Bi-Br | 8 | # generated using pymatgen
data_BiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27720677
_cell_length_b 7.37733007
_cell_length_c 7.37733007
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000428 | null | null | -0 | 6,480.821159 | 3.63146 |
[
0.9703952149999996,
5.886738388645414,
-2.4352323868548355e-15,
2.911185645,
2.9433691943227065,
5.098064989999998,
0.9703952149999998,
1.323987037398847,
6.56797956655282,
2.9111856449999998,
6.350030674871273,
2.137383374607708,
2.9111856449999998,
7.506120545569274,
-1.469914576552823... | [
3.88158086,
0,
2.376782787915315e-16,
-5.406881493804341e-16,
8.830107582968122,
-5.098064990000005,
0,
0,
10.19612998
] | [
83,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002138962> | BiBr3 | P6_3/m | Bi-Br | 8 | # generated using pymatgen
data_BiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88158086
_cell_length_b 10.19612998
_cell_length_c 10.19612998
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066681 | null | null | 0 | 6,480.821159 | 6.848828 |
[
1.0075393899456349,
6.066609977766771,
3.6324095208503526,
1.5497707818340978,
1.6682580116104189,
1.6599592685852695,
2.5653877547704025,
4.216305213001928,
5.262985262124416,
3.452204999846254,
5.9888217284774905,
9.334540132509515
] | [
3.730292011276965,
0,
1.0254663471905276,
1.0515759741198587,
6.331763661686293,
3.4722196534801735,
0,
0,
7.29748946
] | [
83,
35,
35,
35
] | [
1,
1,
1
] | alex<agm001281792> | BiBr3 | Imm2 | Bi-Br | 4 | # generated using pymatgen
data_BiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86867674
_cell_length_b 7.29748946
_cell_length_c 7.29748946
_cell_angle_alpha 61.58788719
_cell_angle_beta 74.62894606
_cell_angle_gamma 74.62894606
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | 0.068326 | null | null | 0.000005 | 6,480.821159 | 5.048155 |
[
6.0748681933404445,
4.087672516047977,
4.366486513584554,
3.0374340966702222,
2.0438362580239886,
10.488498981125872,
4.163315774467397,
5.658518730197247,
5.892514745933513,
4.414001577175489,
1.728274275677485,
4.716261411621437,
1.6105415598581316,
2.6864642207939986,
8.03898049455632... | [
6.613499672791499,
0,
3.2810274356281686,
2.498802617219169,
6.131508774071967,
3.268534399082257,
0,
0,
8.30542366
] | [
83,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002138960> | BiBr3 | R-3 | Bi-Br | 8 | # generated using pymatgen
data_BiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38264986
_cell_length_b 7.38395094
_cell_length_c 8.30542366
_cell_angle_alpha 63.72666905
_cell_angle_beta 63.61350199
_cell_angle_gamma 60.00798649
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | 0 | null | null | 0 | 6,480.821159 | 3.896997 |
[
1.9363821091747504,
4.093906591282905,
2.9294342425000006,
-6.105133885991402e-10,
3.028642234403828,
8.788302727500001,
1.831248924384054e-8,
5.215459240698084,
4.8071745239701,
1.936382090251748,
1.9070895849886484,
6.910562446029901,
1.9363821089495472,
5.211097320571745,
8.7883027275... | [
3.87276422,
0,
2.371384152937698e-16,
-1.9363821114357627,
7.122548825686732,
4.519605322272016e-16,
0,
0,
11.71773697
] | [
83,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003296271> | BiBr3 | Cmcm | Bi-Br | 8 | # generated using pymatgen
data_BiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87276422
_cell_length_b 7.38107563
_cell_length_c 11.71773697
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.20920209
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066283 | null | null | -0 | 6,480.821159 | 5.00743 |
[
6.72155280738688,
2.022624105487531,
1.967646427105725,
3.3607764027241385,
4.0433646001621835,
0.983823213298673,
5.337400914312449,
0,
3.193198684176157,
1.3841518937210342,
0,
6.491200953099134,
5.009518324827827,
2.1820180282697286,
7.553204338725163,
1.7120344818105393,
2.182018... | [
6.721552808033483,
0,
1.96764642727529,
3.3607764020775353,
6.065988705649715,
0.9838232131291078,
0,
0,
7.71675321
] | [
24,
24,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002207262> | CrI3 | C2/m | Cr-I | 8 | # generated using pymatgen
data_CrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00363510
_cell_length_b 7.00420910
_cell_length_c 7.71675321
_cell_angle_alpha 81.92543550
_cell_angle_beta 73.68330001
_cell_angle_gamma 60.00271089
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | 0.000011 | null | null | 0.020857 | 4,715.885209 | 4.208183 |
[
1.4807084714139092,
0.974882204165055,
5.1793051533314225,
7.405112837127621,
4.875445007656693,
9.065675933071878,
3.6877670234398034,
5.441643770445849,
5.750712801535919,
1.5258983448307304,
2.5125709758920363,
7.447290487412459,
4.720077528822367,
4.613369420633789,
9.542785596222947... | [
6.368806263519729,
0,
2.91563558320165,
2.5170150450218025,
5.850327211821748,
2.91563558320165,
0,
0,
8.41370992
] | [
24,
24,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002207263> | CrI3 | R-3 | Cr-I | 8 | # generated using pymatgen
data_CrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00447172
_cell_length_b 7.00447172
_cell_length_c 8.41370992
_cell_angle_alpha 65.40172239
_cell_angle_beta 65.40172239
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | 0 | null | null | 0.019119 | 4,715.885209 | 4.320565 |
[
0,
0,
0,
2.337608,
2.337608,
2.3376080000000004,
-1.431372077430623e-16,
2.337608,
2.337608,
2.337608,
2.337608,
2.862744154861246e-16,
2.337608,
0,
2.337608
] | [
4.675216,
0,
2.862744154861246e-16,
-2.862744154861246e-16,
4.675216,
2.862744154861246e-16,
0,
0,
4.675216
] | [
55,
80,
9,
9,
9
] | [
1,
1,
1
] | mp-561947 | CsHgF3 | Pm-3m | Cs-F-Hg | 5 | # generated using pymatgen
data_CsHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67521600
_cell_length_b 4.67521600
_cell_length_c 4.67521600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.7228 | null | -0 | 3,853.496829 | 34.111668 |
[
1.9028445745343299,
1.3482426271232049,
3.278151336854553,
5.708533723602989,
4.044727881369615,
9.834454010563665,
0,
0,
0,
3.8056891490686597,
2.6964852542464097,
6.556302673709109,
2.719243251553974,
4.044727881369615,
4.986707317717716,
4.892135046583347,
1.3482426271232049,
8.... | [
5.716258415648857,
0,
3.264843518709109,
1.895119882488462,
5.3929705084928194,
3.264843518709109,
0,
0,
6.58291831
] | [
55,
55,
80,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003062715> | CsHgF3 | R-3c | Cs-F-Hg | 10 | # generated using pymatgen
data_CsHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58291831
_cell_length_b 6.58291831
_cell_length_c 6.58291831
_cell_angle_alpha 60.26713318
_cell_angle_beta 60.26713318
_cell_angle_gamma 60.26713318
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001069 | null | null | -0 | 3,853.496829 | 32.618786 |
[
2.083207277616924,
1.288799314673282,
4.862602957557297,
1.0766297339366768,
3.678285601929382,
2.260874725755764,
3.103382200387253,
3.464937718639061,
7.3981703102323,
2.066365630772195,
5.748464749642237,
4.944549490287994,
1.1530789489309412,
0.9578928312140452,
1.8888951710969377,
... | [
2.957642895841467,
0,
0.6078545815229993,
1.2768674913726652,
7.146853922361003,
1.286576266633444,
0,
0,
7.49944063
] | [
23,
23,
23,
23,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1408935 | V4ZnO8 | Cm | O-V-Zn | 13 | # generated using pymatgen
data_V4ZnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01946000
_cell_length_b 7.37313977
_cell_length_c 7.49944063
_cell_angle_alpha 79.95072651
_cell_angle_beta 78.38628795
_cell_angle_gamma 78.18450312
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.086235 | 0 | null | 0.037849 | 2,218.391763 | 147.816467 |
[
1.877250865,
0,
1.149484631509425e-16,
1.8772508649999997,
3.445558359951793,
2.0646463030194857,
-2.1097960083951835e-16,
3.445558359951793,
-1.8790737719805144,
1.877250865,
0,
3.943720075,
-4.9226469359335245e-17,
0.8039292536200418,
2.6304318640055837,
-3.7273273231970145e-16,
6.... | [
3.75450173,
0,
2.29896926301885e-16,
-4.219592016790367e-16,
6.891116719903586,
-3.758147543961029,
0,
0,
7.88744015
] | [
55,
55,
80,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003062700> | CsHgF3 | Cmmm | Cs-F-Hg | 10 | # generated using pymatgen
data_CsHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75450173
_cell_length_b 7.84927784
_cell_length_c 7.88744015
_cell_angle_alpha 118.60633667
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031732 | null | null | 0 | 3,853.496829 | 34.458946 |
[
2.335092675,
3.297956645,
3.3022096950000006,
2.335092675,
0,
1.4298318850755903e-16,
0,
0,
3.302209695,
-2.0194160245129971e-16,
3.297956645,
2.0194160245129971e-16,
-3.078704577450057e-16,
5.027906135211508,
1.585587223957965,
-2.9795434960889346e-16,
4.865963799788492,
4.8877969... | [
4.67018535,
0,
2.8596637701511807e-16,
-4.0388320490259943e-16,
6.59591329,
4.0388320490259943e-16,
0,
0,
6.60441939
] | [
55,
55,
80,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003062722> | CsHgF3 | P4/mbm | Cs-F-Hg | 10 | # generated using pymatgen
data_CsHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67018535
_cell_length_b 6.59591329
_cell_length_c 6.60441939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000687 | null | null | -0 | 3,853.496829 | 33.065891 |
[
2.9373420877398106,
1.5366625385930162,
6.390999199551909,
1.031322916681252,
5.701541842688241,
4.205000476130511,
0.9816268546624974,
2.3022674658272706,
2.1709362875041247,
2.987038149758565,
4.935936915453985,
8.425063388178296,
1.0016434982772062,
3.083344489218777,
8.18980548738916... | [
3.897889812289248,
0,
0.05747783309967297,
0.07077519213181481,
7.238204381281257,
2.4792776925827478,
0,
0,
8.05924415
] | [
55,
55,
80,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003704811> | CsHgF3 | P2_1/m | Cs-F-Hg | 10 | # generated using pymatgen
data_CsHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89831357
_cell_length_b 7.65136783
_cell_length_c 8.05924415
_cell_angle_alpha 71.09314243
_cell_angle_beta 89.15518428
_cell_angle_gamma 89.19630873
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.034394 | null | null | -0 | 3,853.496829 | 29.012383 |
[
2.3980417249999997,
4.79145627,
1.5338818327686043,
2.398041725,
1.59715209,
5.457850207231396,
-9.779735973850027e-17,
1.59715209,
1.6961061669976165,
-2.933920792155008e-16,
4.79145627,
5.2956258730023835,
0,
0,
0,
-1.9559471947700053e-16,
3.19430418,
1.9559471947700053e-16,
2.... | [
4.79608345,
0,
2.9367541227430473e-16,
-3.9118943895400106e-16,
6.38860836,
3.9118943895400106e-16,
0,
0,
6.99173204
] | [
55,
55,
80,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003062709> | CsHgF3 | Pmma | Cs-F-Hg | 10 | # generated using pymatgen
data_CsHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79608345
_cell_length_b 6.38860836
_cell_length_c 6.99173204
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.051463 | null | null | -0 | 3,853.496829 | 28.259531 |
[
2.4909129173039175,
4.403353537926917,
8.62877546,
6.227282293259794,
4.403353537926918,
10.785969324999998,
4.981825834607835,
0.8806707075853842,
8.62877546,
6.227282293259794,
4.403353537926918,
6.471581594999999,
4.981825834607837,
0.8806707075853827,
4.314387730000001,
1.245456458... | [
7.472738751911756,
0,
4.314387729999999,
2.490912917303917,
7.045365660683068,
4.314387729999999,
0,
0,
8.62877546
] | [
55,
55,
55,
55,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003062719> | CsHgF3 | Fd-3m | Cs-F-Hg | 20 | # generated using pymatgen
data_CsHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62877546
_cell_length_b 8.62877546
_cell_length_c 8.62877546
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071486 | null | null | -0 | 3,853.496829 | 27.445889 |
[
6.9365174051829666,
4.627547459174783,
7.51832720232739,
0.9705976629761794,
0.6475132241188302,
5.29170635661416,
5.223242140793475,
3.484572947113644,
3.7686896004101973,
2.683872927365672,
1.7904877361799694,
9.041343958531353,
4.4297253382714095,
4.931332506860125,
5.4163191062617955... | [
5.713128817194105,
0,
2.751506629470775,
2.1939862509650414,
5.275060683293613,
2.751506629470775,
0,
0,
7.3070203
] | [
55,
55,
80,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003062708> | CsHgF3 | R-3m | Cs-F-Hg | 10 | # generated using pymatgen
data_CsHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34118519
_cell_length_b 6.34118519
_cell_length_c 7.30702030
_cell_angle_alpha 64.28401453
_cell_angle_beta 64.28401453
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035123 | null | null | 0.000011 | 3,853.496829 | 33.975651 |
[
1.9681151687883436e-9,
4.432998603812036,
2.6024227687100314,
2.5865039305959727,
1.3423734144405373,
2.214618256675164,
-2.514023428048396e-8,
1.632556692729037,
6.028907819419523,
2.586503957704322,
4.142815325523537,
-1.2118667940343268,
2.5865039319901304,
4.482585139408671,
3.996154... | [
5.17300786,
0,
3.1675537588565496e-16,
-2.5865039274359125,
5.775372018252574,
-2.465657804614805,
0,
0,
7.28269883
] | [
55,
55,
80,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003062706> | CsHgF3 | C2/m | Cs-F-Hg | 10 | # generated using pymatgen
data_CsHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17300786
_cell_length_b 6.79149416
_cell_length_c 7.28269883
_cell_angle_alpha 111.28767851
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.38600940
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038266 | null | null | -0.000002 | 3,853.496829 | 23.580751 |
[
0,
0,
0,
0,
0,
7.232003775,
2.2031501700000002,
1.2719893437146692,
10.8480056625,
-5.331402112377741e-16,
2.543978687429339,
3.6160018875000004,
0,
0,
3.6160018875,
0,
0,
10.8480056625,
2.2031501700000002,
1.2719893437146692,
12.949231526029111,
2.2031501700000002,
1.271... | [
4.4063003400000005,
0,
1.248203298549476e-15,
-2.203150170000001,
3.815968031144008,
2.6980808037314466e-16,
0,
0,
14.46400755
] | [
55,
55,
80,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003062718> | CsHgF3 | P6_3/mmc | Cs-F-Hg | 10 | # generated using pymatgen
data_CsHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40630034
_cell_length_b 4.40630034
_cell_length_c 14.46400755
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023847 | null | null | 0.000197 | 3,853.496829 | 26.719978 |
[
1.7788537873095989,
5.100026477987042,
8.135755243639107,
1.8226979263130534,
1.4133860000357878,
3.8077596642345926,
5.170829807015809,
3.410949291118797,
2.3206799966920655,
5.126985668012354,
7.097589769070051,
6.648675576096578,
5.295394948309899,
7.864618310406623,
2.262634188382959... | [
6.472065771385291,
0,
0.4266679842761862,
0.4776178229401163,
8.510975769105839,
1.3924253260549853,
0,
0,
8.63734193
] | [
55,
55,
55,
55,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003062711> | CsHgF3 | C2/c | Cs-F-Hg | 20 | # generated using pymatgen
data_CsHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48611447
_cell_length_b 8.63734193
_cell_length_c 8.63734193
_cell_angle_alpha 80.72286789
_cell_angle_beta 86.22825960
_cell_angle_gamma 86.22825960
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035459 | null | null | 0.000065 | 3,853.496829 | 28.529671 |
[
0.05938257306622733,
7.255406145200897,
1.1567720445860685,
2.667313154580427,
0.025194737773559597,
6.8396011996172055,
0.04907302751958194,
3.0226887431227083,
5.3394555468113625,
2.677622700127073,
4.257912139851749,
2.6569176973919117,
0.05411628171962447,
2.9108076037420223,
-0.0232... | [
5.248637314873143,
0,
-0.019202065951144116,
-2.5219415872264883,
7.280600882974457,
-1.1187002998455813,
0,
0,
9.13427561
] | [
55,
55,
55,
55,
80,
80,
9,
9
] | [
1,
1,
1
] | alex<agm002062057> | Cs2HgF | P-1 | Cs-F-Hg | 8 | # generated using pymatgen
data_Cs2HgF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24867244
_cell_length_b 7.78580946
_cell_length_c 9.13427561
_cell_angle_alpha 98.26111011
_cell_angle_beta 90.20961487
_cell_angle_gamma 108.86789933
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07816 | null | null | 0.000024 | 4,625.453715 | 16.251371 |
[
-0.4062914977167397,
3.3204517096351127,
1.2709701176014916,
2.94671196055773,
1.8951604989470348,
1.9146569649501324,
1.4825503995264355,
4.730346433083455,
-1.5595865966246336,
1.0578700633145546,
0.48526577549869154,
4.745213679176257,
0.7991357568603367,
0.685159329004811,
0.82656472... | [
5.233894220983608,
0,
-2.205736758822548,
-2.6934737581426176,
5.215612208582147,
-0.4999298586258285,
0,
0,
5.8912937
] | [
19,
19,
51,
51,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-10417 | KSbO2 | C2/c | K-O-Sb | 8 | # generated using pymatgen
data_KSbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67969395
_cell_length_b 5.89129370
_cell_length_c 5.89129370
_cell_angle_alpha 94.86792240
_cell_angle_beta 112.85217276
_cell_angle_gamma 112.85217276
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.011 | null | -0 | 3,689.214242 | 35.483009 |
[
2.1684894026565136,
0.9724918427570814,
1.8636102207232716,
0.015823029469092097,
6.165618822279525,
6.660672995401776,
2.1712068659172052,
2.398634388185754,
5.7457083680502175,
0.013105566208400195,
4.739476276850852,
2.7785748480748307,
0.016560959660243284,
2.545110774608825,
9.24361... | [
4.297222271160638,
0,
-0.004878180399665715,
-2.112909839035032,
7.138110665036606,
-2.0268102434752855,
0,
0,
10.55597164
] | [
55,
55,
55,
55,
80,
80,
9,
9
] | [
1,
1,
1
] | alex<agm002062065> | Cs2HgF | C2/m | Cs-F-Hg | 8 | # generated using pymatgen
data_Cs2HgF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29722504
_cell_length_b 7.71524281
_cell_length_c 10.55597164
_cell_angle_alpha 105.23045392
_cell_angle_beta 90.06504179
_cell_angle_gamma 105.87641739
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.064545 | null | null | -0 | 4,625.453715 | 15.001545 |
[
3.9341694653895813,
3.414562454375902,
0.6949571865590489,
1.015924960595621,
2.409323015345772,
8.805640642304143,
1.303470303423165,
4.563410115022308,
5.184120572695515,
3.646624122562037,
1.2604753546993648,
4.316477256167677,
1.3385452679899819,
0.2139463730934044,
0.665589867373645... | [
5.097028297577568,
0,
-0.47504746697793193,
-0.14693387159236568,
5.823885469721674,
-1.5765289859206977,
0,
0,
11.552174281761822
] | [
55,
55,
55,
55,
80,
80,
9,
9
] | [
1,
1,
1
] | alex<agm002062055> | Cs2HgF | C2/m | Cs-F-Hg | 8 | # generated using pymatgen
data_Cs2HgF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11911785
_cell_length_b 6.03528584
_cell_length_c 11.55217428
_cell_angle_alpha 105.14238248
_cell_angle_beta 95.32463469
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03126 | null | null | -0 | 4,625.453715 | 14.326633 |
[
3.8851181345990184,
6.101602880984556,
3.2510391870726445,
0.9064904130689312,
3.431731301947323,
5.613652256061749,
2.8910680878507935,
7.31297657910222,
7.077430014003037,
3.972686879689231,
1.2350360186825822,
2.9139611686792835,
2.3029013574843877,
3.800319803514974,
9.34145656094053... | [
4.430673685130709,
0,
1.1510354227618458,
1.8837323653263391,
8.561114270230535,
1.8519608112195842,
0,
0,
9.10300041
] | [
55,
55,
55,
55,
80,
80,
9,
9
] | [
1,
1,
1
] | alex<agm002062058> | Cs2HgF | Cm | Cs-F-Hg | 8 | # generated using pymatgen
data_Cs2HgF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57774528
_cell_length_b 8.95940199
_cell_length_c 9.10300041
_cell_angle_alpha 78.07062381
_cell_angle_beta 75.43716721
_cell_angle_gamma 75.19846936
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075838 | null | null | -0.000001 | 4,625.453715 | 14.850734 |
[
2.9577742469920802,
1.8157479433787331,
7.105861894209964,
2.365933181959093,
5.331304520379248,
10.095574632835229,
1.6397793656371273,
3.2636196318705557,
2.7401761998389795,
5.30743968810685,
5.901691214427094,
6.260015130387646,
4.362046954618491,
1.9092093383730442,
11.0357110006225... | [
4.1998612697184985,
0,
0.83140103941155,
1.8048551855751738,
6.980523762578397,
1.906287969289764,
0,
0,
11.02359843
] | [
55,
55,
55,
55,
80,
80,
9,
9
] | [
1,
1,
1
] | alex<agm002062067> | Cs2HgF | Cm | Cs-F-Hg | 8 | # generated using pymatgen
data_Cs2HgF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28136221
_cell_length_b 7.45782462
_cell_length_c 11.02359843
_cell_angle_alpha 75.19031879
_cell_angle_beta 78.80254528
_cell_angle_gamma 73.31927539
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071278 | null | null | -0 | 4,625.453715 | 15.829725 |
[
1.8412538219480035,
4.67933331324466,
9.034656173132676,
1.135866759374562,
3.2030320379651194,
5.166944445698332,
0.5682924633540285,
6.6089240089437755,
2.044118223293206,
1.6315151109834332,
0.1443915495120541,
7.76070384244284,
2.5054003320547844,
3.0584068456221054,
1.40112123374133... | [
3.979646455907629,
0,
-0.7368718637451728,
-0.3027479119317123,
6.999485648859967,
-1.6305056267737996,
0,
0,
11.114859660924166
] | [
55,
55,
55,
55,
80,
80,
9,
9
] | [
1,
1,
1
] | alex<agm002062062> | Cs2HgF | Cm | Cs-F-Hg | 8 | # generated using pymatgen
data_Cs2HgF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04729120
_cell_length_b 7.19326103
_cell_length_c 11.11486467
_cell_angle_alpha 103.10363767
_cell_angle_beta 100.49022862
_cell_angle_gamma 89.99339541
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.090591 | null | null | -0.000011 | 4,625.453715 | 16.072285 |
[
2.0048552946519833,
3.77722989985346,
8.63270099321043,
6.3803012904626595,
5.674198229367369,
8.418294833189456,
3.886841435643914,
3.7899413821074606,
4.8090162920026716,
6.529560052765162,
1.0018713417964387,
8.474391641553066,
3.093441153675233,
0.28075485617280577,
2.549402742716947... | [
6.518904870021511,
0,
3.2029978323943573,
3.252666987128431,
6.989515439474351,
1.6085059594018396,
0,
0,
8.2210917
] | [
55,
55,
55,
55,
80,
80,
9,
9
] | [
1,
1,
1
] | alex<agm002062054> | Cs2HgF | Cm | Cs-F-Hg | 8 | # generated using pymatgen
data_Cs2HgF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26328547
_cell_length_b 7.87530698
_cell_length_c 8.22109170
_cell_angle_alpha 78.21459116
_cell_angle_beta 63.83327364
_cell_angle_gamma 62.56370699
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074525 | null | null | 0.00014 | 4,625.453715 | 10.997654 |
[
1.5725359110563162,
4.698066763662207,
8.752016394228013,
1.581590068371671,
3.549250777589012,
4.865536724600312,
3.761004574237794,
7.069163060449069,
2.069265586646702,
3.730090362891992,
0.3709395454896351,
7.667965330570447,
3.7298858605863683,
3.241082172966503,
1.431336776480037,
... | [
4.305640322201108,
0,
0.004477201688932132,
0.02008384411697208,
7.211469806616252,
-1.5718654773028087,
0,
0,
10.4355972
] | [
55,
55,
55,
55,
80,
80,
9,
9
] | [
1,
1,
1
] | alex<agm002062059> | Cs2HgF | Pm | Cs-F-Hg | 8 | # generated using pymatgen
data_Cs2HgF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30564265
_cell_length_b 7.38081711
_cell_length_c 10.43559720
_cell_angle_alpha 102.29624321
_cell_angle_beta 89.94042125
_cell_angle_gamma 89.85678141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.058078 | null | null | 0.000252 | 4,625.453715 | 17.55065 |
[
3.226657098817056,
4.608092830114045,
-0.3551577353216123,
1.6517814007132015,
1.813059667337953,
2.827721287501455,
1.8857911576534432,
6.421152497451999,
3.4270128079997164,
5.161989828675848,
4.776199565670214,
-4.490346473466008,
5.701743354608041,
1.644952931781785,
-2.7979652967819... | [
5.98529468375363,
0,
-1.908898511639747,
-1.106856184223372,
6.421152497451999,
-3.470514746968511,
0,
0,
7.851976810788101
] | [
55,
55,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003354147> | Cs2Hg3F8 | C2/m | Cs-F-Hg | 13 | # generated using pymatgen
data_Cs2Hg3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28232807
_cell_length_b 7.38246589
_cell_length_c 7.85197681
_cell_angle_alpha 118.04094210
_cell_angle_beta 107.68911620
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.004099 | null | null | 0.000019 | 3,617.544679 | 26.394876 |
[
0,
0,
0,
3.70470181015194,
3.9007614914341784,
5.279745634334872,
0.8166130297779955,
0.859829703765215,
3.59761143739211,
1.9360684749150803,
2.03852880440564,
8.529403566855109,
2.5852463650148545,
2.7220623907937527,
0.34795350487187393,
2.7546075244747663,
0.39078793369655934,
... | [
4.766922669099931,
0,
-1.0820321292684714,
-0.2456078291699954,
4.760591195199393,
-1.08203212909252,
0,
0,
11.041421330087974
] | [
55,
55,
55,
80,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003347574> | Cs3Hg2F6 | I4/mmm | Cs-F-Hg | 11 | # generated using pymatgen
data_Cs3Hg2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88818425
_cell_length_b 4.88818425
_cell_length_c 11.04142133
_cell_angle_alpha 102.78872854
_cell_angle_beta 102.78872854
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.083466 | null | null | 0 | 4,165.660197 | 27.264057 |
[
1.4071527535142556,
1.460571477707382,
7.291614785823269,
3.042912436613243,
3.1584281731170707,
3.346103275625214,
2.2250325950637486,
2.3094998254122268,
-0.8920041042508029,
0.4327188227285724,
0.4491457522966063,
2.2422716577770045,
4.017346367398926,
4.169853898527847,
8.39544640367... | [
4.62220621645549,
0,
-0.8920041042008886,
-0.17214102632799283,
4.6189996508244535,
-0.8920041043007173,
0,
0,
12.421726269950087
] | [
55,
55,
55,
80,
80,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003350361> | Cs3Hg2F7 | I4/mmm | Cs-F-Hg | 12 | # generated using pymatgen
data_Cs3Hg2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70748995
_cell_length_b 4.70748995
_cell_length_c 12.42172627
_cell_angle_alpha 100.92279750
_cell_angle_beta 100.92279750
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.000081 | null | null | -0 | 4,111.373466 | 31.585342 |
[
5.197519,
3.1167884245184383,
-1.7994786359028307,
-4.504100612425933e-34,
1.6988632710517239e-16,
3.59895727180566,
-9.633939120000907e-17,
1.5733416568284717,
0.9083692290971691,
2.5987594999999994,
4.6901300813469105,
2.7078478649999975,
2.5987595,
1.563376693782304,
2.707847864999999... | [
5.197519,
0,
3.182562503428776e-16,
-2.871876395853105e-16,
4.6901300813469105,
-2.707847865000002,
0,
0,
5.4156957299999995
] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | mp-1094747 | Mg2Cd | P-62m | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19751900
_cell_length_b 5.41569573
_cell_length_c 5.41569573
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046358 | 0 | null | 0.000002 | 1,058.491128 | 39.304031 |
[
3.2835951668249117,
3.1451060750406237,
2.9037865474529365,
0.3936147568249113,
3.1451060750406237,
4.567835982547065,
4.3349706150000005,
0,
0.8145543455987425,
1.444990205,
0,
6.657068184401258,
4.3349706150000005,
0,
4.665374204148724,
1.444990205,
0,
2.8062483258512763,
3.283... | [
5.77996082,
0,
3.539205258705056e-16,
-2.1027508963501775,
6.290212150081247,
4.061155272151658e-16,
0,
0,
7.47162253
] | [
19,
19,
19,
19,
19,
19,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-10543 | K3SbO4 | P2/c | K-O-Sb | 16 | # generated using pymatgen
data_K3SbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77996082
_cell_length_b 6.63236988
_cell_length_c 7.47162253
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.48423254
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.8402 | null | null | 4,258.358139 | 50.256832 |
[
0,
0,
0,
6.069567885425833e-17,
1.0512799955215416e-16,
3.836542989999999,
1.8085637100459553,
3.1325242338304307,
1.2788476630498327,
3.6171274200919115,
9.002296074638829e-17,
6.394238316099665,
5.425691130137867,
3.13252423383043,
-3.8365429908505013,
0.8708071854850111,
1.5494561... | [
7.234254840183823,
0,
-2.557695327800669,
-3.6171274200919123,
6.265048467660861,
-2.5576953260996653,
0,
0,
7.67308598
] | [
55,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003589738> | CsHg4F12 | Im-3m | Cs-F-Hg | 17 | # generated using pymatgen
data_CsHg4F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67308598
_cell_length_b 7.67308598
_cell_length_c 7.67308598
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.000026 | 3,117.757606 | 62.351871 |
[
0,
0,
0,
2.7642511592521877,
1.7145640052730502,
2.8890632596609014,
0.19764920809222855,
3.7371855523649113,
0.719786966166678,
-0.3517894115649176,
2.7258747788189797,
5.896494412393362,
1.7877258811057057,
5.001731401283018,
-0.6671875902482234,
1.1741744862387098,
0.4500181563549... | [
3.665479190474251,
0,
-1.0065187300259406,
-0.7035788231298353,
5.45174955763796,
-2.5622509130796858,
0,
0,
7.1776198689332045
] | [
55,
80,
80,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003475443> | CsHg2F5 | Immm | Cs-F-Hg | 8 | # generated using pymatgen
data_CsHg2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80116004
_cell_length_b 6.06479399
_cell_length_c 7.17761987
_cell_angle_alpha 114.99122568
_cell_angle_beta 105.35462442
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.026353 | null | null | 0.000044 | 3,471.080824 | 46.675999 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.