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{
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{
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"structure_string": "Cu14 H18 S8 N8\n1.0\n6.719389 0.000139 -1.244685\n-0.000199 8.192140 -0.000386\n-0.094369 -0.001213 10.493065\nCu H S N\n14 18 8 8\ndirect\n0.084705 0.398734 0.631137 Cu\n0.915216 0.898746 0.368838 Cu\n0.560204 0.615899 0.641282 Cu\n0.439613 0.115789 0.358699 Cu\n0.570723 0.138780 0.644040 Cu\n0.429263 0.638723 0.355841 Cu\n0.784584 0.547267 0.472530 Cu\n0.215198 0.047459 0.527518 Cu\n0.950175 0.896167 0.626582 Cu\n0.049798 0.396221 0.373438 Cu\n0.799480 0.218507 0.480414 Cu\n0.200569 0.718683 0.519469 Cu\n0.425193 0.376420 0.495599 Cu\n0.574777 0.876408 0.504354 Cu\n0.663510 0.877511 0.028440 H\n0.336704 0.377529 0.971632 H\n0.793154 0.292662 0.988790 H\n0.206831 0.792593 0.011243 H\n0.794855 0.644202 0.973886 H\n0.204992 0.144160 0.026029 H\n0.706149 0.974658 0.897366 H\n0.293874 0.474690 0.102671 H\n0.769437 0.413020 0.853677 H\n0.230534 0.912978 0.146376 H\n0.764861 0.112891 0.149726 H\n0.235175 0.612800 0.850306 H\n0.836780 0.542693 0.111922 H\n0.163693 0.042401 0.888090 H\n0.553098 0.124337 0.043117 H\n0.446866 0.624458 0.956974 H\n0.996229 0.418767 0.962332 H\n0.003795 0.918794 0.037661 H\n0.913122 0.151345 0.690933 S\n0.086868 0.651328 0.309008 S\n0.597973 0.376585 0.330117 S\n0.401964 0.876757 0.669829 S\n0.415834 0.377622 0.708413 S\n0.584110 0.877533 0.291536 S\n0.903845 0.635128 0.673606 S\n0.096020 0.135136 0.326385 S\n0.836750 0.407452 0.951076 N\n0.163275 0.907413 0.048961 N\n0.751123 0.965140 0.996621 N\n0.248963 0.465107 0.003410 N\n0.756160 0.540026 0.017560 N\n0.243997 0.039937 0.982530 N\n0.706196 0.120064 0.051606 N\n0.293769 0.620041 0.948432 N\n",
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{
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"structure_string": "Na2 Ta1 Au1 F6\n1.0\n0.000000 4.985084 4.985084\n4.985084 0.000000 4.985084\n4.985084 4.985084 0.000000\nNa Ta Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Au\n0.192958 0.192958 0.807042 F\n0.192958 0.807042 0.807042 F\n0.807042 0.807042 0.192958 F\n0.192958 0.807042 0.192958 F\n0.807042 0.192958 0.807042 F\n0.807042 0.192958 0.192958 F\n",
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"spacegroup": 225
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{
"id": "mp-1208973",
"created_at": "2022-09-04T14:40:13.936440Z",
"structure_string": "Sc2 Ga8 Ni1\n1.0\n4.190535 0.000000 0.000000\n0.000000 4.190535 0.000000\n0.000000 0.000000 10.595381\nSc Ga Ni\n2 8 1\ndirect\n0.000000 0.000000 0.311931 Sc\n0.000000 0.000000 0.688069 Sc\n0.000000 0.500000 0.125362 Ga\n0.000000 0.500000 0.874638 Ga\n0.500000 0.000000 0.125362 Ga\n0.500000 0.000000 0.874638 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.304388 Ga\n0.500000 0.500000 0.695612 Ga\n0.000000 0.000000 0.000000 Ni\n",
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{
"id": "mp-1176672",
"created_at": "2022-09-04T14:40:13.937838Z",
"structure_string": "Li4 Mn12 O24\n1.0\n4.102628 4.275382 0.000000\n-4.102628 4.275382 0.000000\n0.000000 4.201247 12.589427\nLi Mn O\n4 12 24\ndirect\n0.367600 0.615651 0.753096 Li\n0.959774 0.717699 0.581755 Li\n0.615651 0.367600 0.253096 Li\n0.717699 0.959774 0.081755 Li\n0.994577 0.488152 0.003479 Mn\n0.494839 0.492482 0.999431 Mn\n0.841960 0.336000 0.831048 Mn\n0.838111 0.838970 0.835137 Mn\n0.669633 0.168454 0.665311 Mn\n0.165524 0.171450 0.666086 Mn\n0.488152 0.994577 0.503479 Mn\n0.492482 0.494839 0.499431 Mn\n0.336000 0.841960 0.331048 Mn\n0.838970 0.838111 0.335137 Mn\n0.168454 0.669633 0.165311 Mn\n0.171450 0.165524 0.166086 Mn\n0.759627 0.277562 0.987952 O\n0.738060 0.705226 0.001700 O\n0.599287 0.568956 0.845146 O\n0.047111 0.575822 0.847357 O\n0.636819 0.100543 0.822062 O\n0.074969 0.103471 0.818109 O\n0.927618 0.958814 0.666633 O\n0.930035 0.406808 0.678685 O\n0.398864 0.934999 0.655418 O\n0.414643 0.391478 0.656069 O\n0.272786 0.251016 0.509887 O\n0.699034 0.232237 0.508977 O\n0.277562 0.759627 0.487952 O\n0.705226 0.738060 0.501700 O\n0.568956 0.599287 0.345146 O\n0.575822 0.047111 0.347357 O\n0.103471 0.074969 0.318109 O\n0.100543 0.636819 0.322062 O\n0.958814 0.927618 0.166633 O\n0.406808 0.930035 0.178685 O\n0.391478 0.414643 0.156069 O\n0.934999 0.398864 0.155418 O\n0.232237 0.699034 0.008977 O\n0.251016 0.272786 0.009887 O\n",
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{
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{
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"structure_string": "Zn4 Cu4 Bi4 O20\n1.0\n10.961163 0.000000 0.000000\n0.000000 5.167229 0.000000\n0.000000 2.276830 7.678408\nZn Cu Bi O\n4 4 4 20\ndirect\n0.088007 0.537409 0.810470 Zn\n0.911993 0.462591 0.189530 Zn\n0.588007 0.462591 0.689530 Zn\n0.411993 0.537409 0.310470 Zn\n0.359638 0.157510 0.037168 Cu\n0.640362 0.842490 0.962832 Cu\n0.859638 0.842490 0.462832 Cu\n0.140362 0.157510 0.537168 Cu\n0.897950 0.014930 0.837916 Bi\n0.102050 0.985070 0.162084 Bi\n0.602050 0.014930 0.337916 Bi\n0.397950 0.985070 0.662084 Bi\n0.935134 0.741402 0.681541 O\n0.021043 0.278630 0.661958 O\n0.790971 0.131491 0.285606 O\n0.461215 0.743162 0.494744 O\n0.705899 0.749944 0.549165 O\n0.794101 0.749944 0.049165 O\n0.478957 0.278630 0.161958 O\n0.521043 0.721370 0.838042 O\n0.538785 0.256838 0.505256 O\n0.435134 0.258598 0.818459 O\n0.294101 0.250056 0.450835 O\n0.064866 0.258598 0.318459 O\n0.564866 0.741402 0.181541 O\n0.205899 0.250056 0.950835 O\n0.961215 0.256838 0.005256 O\n0.038785 0.743162 0.994744 O\n0.209029 0.868509 0.714394 O\n0.978957 0.721370 0.338042 O\n0.290971 0.868509 0.214394 O\n0.709029 0.131491 0.785606 O\n",
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{
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"structure_string": "Y4 Fe1 S7\n1.0\n1.894971 6.205805 0.000000\n-1.894971 6.205805 0.000000\n0.000000 2.847439 11.021194\nY Fe S\n4 1 7\ndirect\n0.693458 0.693458 0.208272 Y\n0.306538 0.306538 0.800303 Y\n0.999351 0.999351 0.007139 Y\n0.111857 0.111857 0.562672 Y\n0.888961 0.888961 0.424941 Fe\n0.746127 0.746127 0.635905 S\n0.271724 0.271724 0.354033 S\n0.337540 0.337540 0.052041 S\n0.659902 0.659902 0.948496 S\n0.030803 0.030803 0.230126 S\n0.964623 0.964623 0.783478 S\n0.489115 0.489115 0.492594 S\n",
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"elements": [
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],
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"density": 4.073751821154043,
"density_atomic": 0.04629370184542474,
"volume": 259.2145264180461,
"volume_molar": 13.008553042718436,
"formula_full": "Y4 Fe1 S7",
"formula_reduced": "Y4FeS7",
"formula_anonymous": "AB4C7",
"energy": -87.29426738,
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"formation_energy": null,
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"energy_uncorrected": -83.77326738,
"band_gap": 0.1405000000000003,
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"updated_at": "2021-11-28T01:34:49.525000Z",
"spacegroup": 8
},
{
"id": "mp-1228019",
"created_at": "2022-09-04T14:40:13.954483Z",
"structure_string": "Ba1 Bi2 I2 O2\n1.0\n-1.897026 1.897026 14.154768\n1.897026 -1.897026 14.154768\n1.897026 1.897026 -14.154768\nBa Bi I O\n1 2 2 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.618848 0.618848 0.000000 Bi\n0.381152 0.381152 0.000000 Bi\n0.808355 0.808355 0.000000 I\n0.191645 0.191645 0.000000 I\n0.936750 0.436750 0.500000 O\n0.563250 0.063250 0.500000 O\n",
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"elements": [
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"I",
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],
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"density": 6.854647311961745,
"density_atomic": 0.03435490300060114,
"volume": 203.7554872408609,
"volume_molar": 17.52920321124069,
"formula_full": "Ba1 Bi2 I2 O2",
"formula_reduced": "BaBi2(IO)2",
"formula_anonymous": "AB2C2D2",
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"updated_at": "2021-11-28T01:34:55.991000Z",
"spacegroup": 119
},
{
"id": "mp-1080524",
"created_at": "2022-09-04T14:40:14.105410Z",
"structure_string": "La1 Al5 Ni2\n1.0\n-2.013169 3.535859 4.818187\n2.013169 -3.535859 4.818187\n2.013169 3.535859 -4.818187\nLa Al Ni\n1 5 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Al\n0.848998 0.659837 0.189161 Al\n0.529324 0.340163 0.189161 Al\n0.470676 0.659837 0.810839 Al\n0.151002 0.340163 0.810839 Al\n0.737313 0.237313 0.500000 Ni\n0.262687 0.762687 0.500000 Ni\n",
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"elements": [
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],
"chemical_system": "Al-La-Ni",
"density": 4.73509925762283,
"density_atomic": 0.058313776991498346,
"volume": 137.18884992077142,
"volume_molar": 10.327132061567504,
"formula_full": "La1 Al5 Ni2",
"formula_reduced": "LaAl5Ni2",
"formula_anonymous": "AB2C5",
"energy": -40.08309864,
"energy_per_atom": -5.01038733,
"energy_above_hull": null,
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"energy_uncorrected": -40.08309864,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:55.434000Z",
"spacegroup": 71
}
]
}