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{
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"results": [
{
"id": "mp-1214196",
"created_at": "2022-09-04T14:45:19.517671Z",
"structure_string": "Ca4 Zn2 As4 H8 O20\n1.0\n-0.023169 0.000000 5.756266\n5.612162 0.000000 -1.828297\n0.000000 13.077679 0.000000\nCa Zn As H O\n4 2 4 8 20\ndirect\n0.231257 0.563196 0.122898 Ca\n0.768743 0.436804 0.877102 Ca\n0.268743 0.436804 0.622898 Ca\n0.731257 0.563196 0.377102 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.063110 0.219708 0.379354 As\n0.936890 0.780292 0.620646 As\n0.436890 0.780292 0.879354 As\n0.563110 0.219708 0.120646 As\n0.300123 0.699132 0.351833 H\n0.699877 0.300868 0.648167 H\n0.199877 0.300868 0.851833 H\n0.800123 0.699132 0.148167 H\n0.000554 0.095611 0.793611 H\n0.999446 0.904389 0.206389 H\n0.499446 0.904389 0.293611 H\n0.500554 0.095611 0.706389 H\n0.532585 0.185329 0.638130 O\n0.467415 0.814671 0.361870 O\n0.967415 0.814671 0.138130 O\n0.032585 0.185329 0.861870 O\n0.493658 0.946280 0.176603 O\n0.506342 0.053720 0.823397 O\n0.006342 0.053720 0.676603 O\n0.993658 0.946280 0.323397 O\n0.078093 0.450258 0.295203 O\n0.921907 0.549742 0.704797 O\n0.421907 0.549742 0.795203 O\n0.578093 0.450258 0.204797 O\n0.333242 0.284884 0.448351 O\n0.666758 0.715116 0.551649 O\n0.166758 0.715116 0.948351 O\n0.833242 0.284884 0.051649 O\n0.334233 0.241779 0.038210 O\n0.665767 0.758221 0.961790 O\n0.165767 0.758221 0.538210 O\n0.834233 0.241779 0.461790 O\n",
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"elements": [
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"H",
"O"
],
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"formula_full": "Ca4 Zn2 As4 H8 O20",
"formula_reduced": "Ca2ZnAs2(H2O5)2",
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"band_gap": 3.3532,
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"updated_at": "2021-11-28T01:37:04.234000Z",
"spacegroup": 14
},
{
"id": "mp-1205607",
"created_at": "2022-09-04T14:45:19.529818Z",
"structure_string": "Tm2 Si2 Os4 C2\n1.0\n1.910771 -5.568535 0.000000\n1.910771 5.568535 0.000000\n0.000000 0.000000 7.112396\nTm Si Os C\n2 2 4 2\ndirect\n0.546040 0.453960 0.250000 Tm\n0.453960 0.546040 0.750000 Tm\n0.267431 0.732569 0.250000 Si\n0.732569 0.267431 0.750000 Si\n0.835440 0.164560 0.057617 Os\n0.164560 0.835440 0.942383 Os\n0.164560 0.835440 0.557617 Os\n0.835440 0.164560 0.442383 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
"Tm",
"Si",
"Os",
"C"
],
"chemical_system": "C-Os-Si-Tm",
"density": 12.934817861402033,
"density_atomic": 0.06607002639215467,
"volume": 151.3545634240495,
"volume_molar": 9.114784856079737,
"formula_full": "Tm2 Si2 Os4 C2",
"formula_reduced": "TmSiOs2C",
"formula_anonymous": "ABCD2",
"energy": -88.1415228,
"energy_per_atom": -8.81415228,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 8.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.551000Z",
"spacegroup": 63
},
{
"id": "mp-757295",
"created_at": "2022-09-04T14:45:19.534032Z",
"structure_string": "Li6 Cr3 Ni1 P6 O24\n1.0\n8.475239 0.000000 0.000000\n3.992597 7.498305 0.000000\n3.970874 2.421584 7.119058\nLi Cr Ni P O\n6 3 1 6 24\ndirect\n0.016509 0.002923 0.984417 Li\n0.754253 0.145795 0.352829 Li\n0.483963 0.511895 0.495592 Li\n0.216250 0.852137 0.660788 Li\n0.662360 0.213158 0.848943 Li\n0.848311 0.663658 0.213299 Li\n0.138082 0.143770 0.138599 Cr\n0.360382 0.363238 0.355483 Cr\n0.641814 0.644744 0.645084 Cr\n0.856185 0.853546 0.852642 Ni\n0.049806 0.750085 0.452042 P\n0.448504 0.052060 0.751890 P\n0.750422 0.455943 0.047869 P\n0.252304 0.538774 0.959838 P\n0.542028 0.965108 0.251804 P\n0.958154 0.251516 0.536309 P\n0.124827 0.312751 0.479276 O\n0.331484 0.488254 0.114207 O\n0.050832 0.917625 0.265154 O\n0.522193 0.118546 0.317412 O\n0.244799 0.590590 0.419572 O\n0.035659 0.801135 0.609233 O\n0.257135 0.068016 0.909453 O\n0.436266 0.243068 0.583094 O\n0.594847 0.426725 0.246603 O\n0.195687 0.379393 0.990214 O\n0.089308 0.728389 0.958696 O\n0.367725 0.008340 0.210599 O\n0.608972 0.028323 0.806122 O\n0.903685 0.256823 0.068289 O\n0.810461 0.609003 0.028236 O\n0.402574 0.573755 0.759505 O\n0.572220 0.764584 0.403625 O\n0.727265 0.955978 0.083838 O\n0.967076 0.201234 0.379553 O\n0.760834 0.405710 0.575166 O\n0.485129 0.890666 0.690516 O\n0.957167 0.085849 0.724879 O\n0.688774 0.494897 0.887275 O\n0.885758 0.690990 0.493056 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Li-Ni-O-P",
"density": 3.0323093457804693,
"density_atomic": 0.08841427790258014,
"volume": 452.4156159944468,
"volume_molar": 6.811276303851665,
"formula_full": "Li6 Cr3 Ni1 P6 O24",
"formula_reduced": "Li6Cr3Ni(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -299.19548823,
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"updated_at": "2021-11-28T01:37:01.284000Z",
"spacegroup": 1
},
{
"id": "mp-1039048",
"created_at": "2022-09-04T14:45:19.541011Z",
"structure_string": "Mg4 Bi2\n1.0\n5.615022 -2.897837 0.000000\n5.615022 2.897837 0.000000\n4.119487 0.000000 4.791217\nMg Bi\n4 2\ndirect\n0.336079 0.000000 0.663921 Mg\n0.000000 0.663921 0.336079 Mg\n0.500000 0.500000 0.500000 Mg\n0.663921 0.336079 0.000000 Mg\n0.835638 0.835638 0.835638 Bi\n0.164362 0.164362 0.164362 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 5.486653254083659,
"density_atomic": 0.038481323304931675,
"volume": 155.91979393367313,
"volume_molar": 15.649515772312897,
"formula_full": "Mg4 Bi2",
"formula_reduced": "Mg2Bi",
"formula_anonymous": "AB2",
"energy": -14.36374193,
"energy_per_atom": -2.393956988333333,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0006883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.726000Z",
"spacegroup": 155
},
{
"id": "mp-1210599",
"created_at": "2022-09-04T14:45:19.561696Z",
"structure_string": "Mo2 H2 Cl4 O4\n1.0\n0.000000 -3.843692 0.000000\n-9.323498 0.000000 0.000000\n0.000000 0.000000 -7.471348\nMo H Cl O\n2 2 4 4\ndirect\n0.800366 0.000000 0.774290 Mo\n0.199634 0.500000 0.274290 Mo\n0.764912 0.000000 0.443805 H\n0.235088 0.500000 0.943805 H\n0.726901 0.760783 0.698532 Cl\n0.273099 0.739217 0.198532 Cl\n0.273099 0.260783 0.198532 Cl\n0.726901 0.239217 0.698532 Cl\n0.782339 0.000000 0.001912 O\n0.217661 0.500000 0.501912 O\n0.261774 0.000000 0.727929 O\n0.738226 0.500000 0.227929 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mo-O",
"density": 2.4789214918188267,
"density_atomic": 0.044818242157343764,
"volume": 267.7481182298829,
"volume_molar": 13.436807135045642,
"formula_full": "Mo2 H2 Cl4 O4",
"formula_reduced": "MoH(ClO)2",
"formula_anonymous": "ABC2D2",
"energy": -66.64234397,
"energy_per_atom": -5.553528664166667,
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"updated_at": "2021-11-28T01:37:04.792000Z",
"spacegroup": 31
},
{
"id": "mp-1215016",
"created_at": "2022-09-04T14:45:19.436951Z",
"structure_string": "Ag40 Te16 Br8\n1.0\n7.781336 0.000000 0.000000\n0.000000 14.183921 0.000000\n0.000000 0.000000 14.239499\nAg Te Br\n40 16 8\ndirect\n0.206528 0.352200 0.700252 Ag\n0.793472 0.647800 0.299748 Ag\n0.706528 0.147800 0.799748 Ag\n0.293472 0.852200 0.200252 Ag\n0.434983 0.250000 0.571663 Ag\n0.565017 0.750000 0.428337 Ag\n0.934983 0.250000 0.928337 Ag\n0.065017 0.750000 0.071663 Ag\n0.131501 0.073192 0.921302 Ag\n0.868499 0.926808 0.078698 Ag\n0.631501 0.426808 0.578698 Ag\n0.368499 0.573192 0.421302 Ag\n0.007078 0.857527 0.894010 Ag\n0.992922 0.142473 0.105990 Ag\n0.507078 0.642473 0.605990 Ag\n0.492922 0.357527 0.394010 Ag\n0.354047 0.750000 0.879651 Ag\n0.645953 0.250000 0.120349 Ag\n0.854047 0.750000 0.620349 Ag\n0.145953 0.250000 0.379651 Ag\n0.007078 0.642473 0.894010 Ag\n0.992922 0.357527 0.105990 Ag\n0.507078 0.857527 0.605990 Ag\n0.492922 0.142473 0.394010 Ag\n0.624425 0.601071 0.921007 Ag\n0.375575 0.398929 0.078993 Ag\n0.124425 0.898929 0.578993 Ag\n0.875575 0.101071 0.421007 Ag\n0.124425 0.601071 0.578993 Ag\n0.875575 0.398929 0.421007 Ag\n0.624425 0.898929 0.921007 Ag\n0.375575 0.101071 0.078993 Ag\n0.706528 0.352200 0.799748 Ag\n0.293472 0.647800 0.200252 Ag\n0.206528 0.147800 0.700252 Ag\n0.793472 0.852200 0.299748 Ag\n0.131501 0.426808 0.921302 Ag\n0.868499 0.573192 0.078698 Ag\n0.631501 0.073192 0.578698 Ag\n0.368499 0.926808 0.421302 Ag\n0.212373 0.411528 0.508695 Te\n0.787627 0.588472 0.491305 Te\n0.712373 0.088472 0.991305 Te\n0.287627 0.911528 0.008695 Te\n0.212373 0.088472 0.508695 Te\n0.787627 0.911528 0.491305 Te\n0.712373 0.411528 0.991305 Te\n0.287627 0.588472 0.008695 Te\n0.241736 0.750000 0.688223 Te\n0.758264 0.250000 0.311777 Te\n0.741736 0.750000 0.811777 Te\n0.258264 0.250000 0.188223 Te\n0.781553 0.250000 0.636024 Te\n0.218447 0.750000 0.363976 Te\n0.281553 0.250000 0.863976 Te\n0.718447 0.750000 0.136024 Te\n0.479624 0.499229 0.748791 Br\n0.520376 0.500771 0.251209 Br\n0.979624 0.000771 0.751209 Br\n0.020376 0.999229 0.248791 Br\n0.479624 0.000771 0.748791 Br\n0.520376 0.999229 0.251209 Br\n0.979624 0.499229 0.751209 Br\n0.020376 0.500771 0.248791 Br\n",
"nsites": 64,
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"elements": [
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"Br"
],
"chemical_system": "Ag-Br-Te",
"density": 7.391394824093044,
"density_atomic": 0.040722533775188745,
"volume": 1571.611441304609,
"volume_molar": 14.788227061816926,
"formula_full": "Ag40 Te16 Br8",
"formula_reduced": "Ag5Te2Br",
"formula_anonymous": "AB2C5",
"energy": -196.9948452,
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"updated_at": "2021-11-28T01:36:58.889000Z",
"spacegroup": 62
},
{
"id": "mp-1221075",
"created_at": "2022-09-04T14:45:19.516290Z",
"structure_string": "Na4 Ca4 Mg4 Fe4 Si16 O48\n1.0\n0.000210 -8.976331 0.000098\n-0.097145 -0.000114 10.678165\n-9.390447 0.000248 -2.560103\nNa Ca Mg Fe Si O\n4 4 4 4 16 48\ndirect\n0.798889 0.625001 0.500003 Na\n0.298908 0.874988 0.999978 Na\n0.798927 0.125029 0.500019 Na\n0.298906 0.375005 0.999989 Na\n0.198654 0.375024 0.500014 Ca\n0.698691 0.624987 0.000000 Ca\n0.198682 0.875004 0.500005 Ca\n0.698688 0.124984 0.999987 Ca\n0.406682 0.625018 0.500030 Mg\n0.906696 0.875010 0.999993 Mg\n0.406656 0.125009 0.500017 Mg\n0.906699 0.375005 0.000007 Mg\n0.600998 0.875012 0.499986 Fe\n0.101021 0.125061 0.000008 Fe\n0.600853 0.374953 0.499985 Fe\n0.101025 0.625034 0.000028 Fe\n0.091328 0.720711 0.712454 Si\n0.591330 0.970734 0.212469 Si\n0.091329 0.220741 0.712470 Si\n0.591354 0.470725 0.212466 Si\n0.091374 0.529262 0.287545 Si\n0.591351 0.779260 0.787510 Si\n0.091365 0.029270 0.287532 Si\n0.591330 0.279280 0.787525 Si\n0.908635 0.276948 0.288698 Si\n0.408581 0.526950 0.788645 Si\n0.908626 0.776933 0.288697 Si\n0.408609 0.026947 0.788666 Si\n0.908558 0.473039 0.711349 Si\n0.408624 0.723037 0.211324 Si\n0.908608 0.973042 0.711310 Si\n0.408599 0.223044 0.211329 Si\n0.015512 0.574072 0.647138 O\n0.515545 0.824096 0.147108 O\n0.015585 0.074084 0.647136 O\n0.515542 0.324087 0.147111 O\n0.015591 0.175893 0.352896 O\n0.515542 0.425915 0.852884 O\n0.015550 0.675890 0.352919 O\n0.515584 0.925918 0.852868 O\n0.988598 0.421422 0.347566 O\n0.488471 0.671442 0.847520 O\n0.988483 0.921430 0.347515 O\n0.488453 0.171440 0.847515 O\n0.988552 0.828558 0.652419 O\n0.488463 0.078558 0.152471 O\n0.988443 0.328559 0.652492 O\n0.488563 0.578565 0.152406 O\n0.249466 0.726741 0.637633 O\n0.749492 0.976793 0.137643 O\n0.249415 0.226820 0.637568 O\n0.749536 0.476774 0.137662 O\n0.249532 0.523226 0.362361 O\n0.749500 0.773210 0.862340 O\n0.249490 0.023213 0.362360 O\n0.749444 0.273209 0.862413 O\n0.747019 0.276303 0.361181 O\n0.247010 0.526304 0.861208 O\n0.747007 0.776304 0.361187 O\n0.247057 0.026303 0.861215 O\n0.746964 0.473692 0.638826 O\n0.247011 0.723700 0.138813 O\n0.747027 0.973717 0.638806 O\n0.246991 0.223702 0.138805 O\n0.081476 0.758224 0.885759 O\n0.581484 0.008230 0.385759 O\n0.081492 0.258224 0.885767 O\n0.581476 0.508217 0.385754 O\n0.081485 0.491790 0.114241 O\n0.581479 0.741789 0.614230 O\n0.081484 0.991789 0.114230 O\n0.581479 0.241783 0.614237 O\n0.915407 0.233325 0.115235 O\n0.415367 0.483341 0.615228 O\n0.915413 0.733319 0.115231 O\n0.415391 0.983343 0.615229 O\n0.915337 0.516635 0.884797 O\n0.415411 0.766672 0.384757 O\n0.915397 0.016657 0.884763 O\n0.415405 0.266674 0.384761 O\n",
"nsites": 80,
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"elements": [
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"Mg",
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"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 3.294545938796322,
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"volume": 902.3137506082755,
"volume_molar": 6.792325519808214,
"formula_full": "Na4 Ca4 Mg4 Fe4 Si16 O48",
"formula_reduced": "NaCaMgFe(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -621.06677879,
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"updated_at": "2021-11-28T01:36:54.749000Z",
"spacegroup": 5
},
{
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