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"results": [
{
"id": "mp-1191853",
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{
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"elements": [
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"density": 7.745604330834574,
"density_atomic": 0.07808339948197748,
"volume": 204.90911136230665,
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"formula_full": "Cr10 Ge6",
"formula_reduced": "Cr5Ge3",
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"energy": -123.96079119,
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"updated_at": "2021-11-28T01:36:38.479000Z",
"spacegroup": 140
},
{
"id": "mp-1188056",
"created_at": "2022-09-04T14:44:18.740416Z",
"structure_string": "Zr6 Sb2\n1.0\n3.145369 -5.447939 0.000000\n3.145369 5.447939 0.000000\n0.000000 0.000000 5.207531\nZr Sb\n6 2\ndirect\n0.166249 0.332498 0.250000 Zr\n0.667502 0.833751 0.250000 Zr\n0.166249 0.833751 0.250000 Zr\n0.833751 0.667502 0.750000 Zr\n0.332498 0.166249 0.750000 Zr\n0.833751 0.166249 0.750000 Zr\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
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"elements": [
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"formula_full": "Zr6 Sb2",
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"updated_at": "2021-11-28T01:36:34.887000Z",
"spacegroup": 194
},
{
"id": "mp-771762",
"created_at": "2022-09-04T14:44:18.741401Z",
"structure_string": "Ho6 Sb10 O24\n1.0\n-5.443023 5.443023 5.443023\n5.443023 -5.443023 5.443023\n5.443023 5.443023 -5.443023\nHo Sb O\n6 10 24\ndirect\n0.750000 0.250000 0.500000 Ho\n0.750000 0.500000 0.250000 Ho\n0.500000 0.250000 0.750000 Ho\n0.500000 0.750000 0.250000 Ho\n0.250000 0.750000 0.500000 Ho\n0.250000 0.500000 0.750000 Ho\n0.515561 0.000000 0.000000 Sb\n0.283994 0.000000 0.283994 Sb\n0.283994 0.283994 0.000000 Sb\n0.716006 0.000000 0.716006 Sb\n0.716006 0.716006 0.000000 Sb\n0.000000 0.515561 0.000000 Sb\n0.000000 0.000000 0.515561 Sb\n0.484439 0.484439 0.484439 Sb\n0.000000 0.283994 0.283994 Sb\n0.000000 0.716006 0.716006 Sb\n0.479918 0.000000 0.201846 O\n0.479918 0.201847 0.000000 O\n0.702875 0.500875 0.000000 O\n0.702875 0.000000 0.500875 O\n0.798000 0.297125 0.297125 O\n0.499125 0.499125 0.202000 O\n0.499125 0.202000 0.499125 O\n0.500875 0.702875 0.000000 O\n0.500875 0.000000 0.702875 O\n0.721929 0.520082 0.520082 O\n0.798154 0.278071 0.798153 O\n0.798154 0.798154 0.278071 O\n0.201847 0.479918 0.000000 O\n0.201847 0.000000 0.479918 O\n0.520082 0.721929 0.520082 O\n0.520082 0.520082 0.721929 O\n0.000000 0.479918 0.201846 O\n0.000000 0.201846 0.479918 O\n0.297125 0.798000 0.297125 O\n0.297125 0.297125 0.798000 O\n0.202000 0.499125 0.499125 O\n0.000000 0.702875 0.500875 O\n0.000000 0.500875 0.702875 O\n0.278071 0.798153 0.798153 O\n",
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"elements": [
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"volume": 645.0308701072762,
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"formula_full": "Ho6 Sb10 O24",
"formula_reduced": "Ho3Sb5O12",
"formula_anonymous": "A3B5C12",
"energy": -294.37390219,
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"spacegroup": 217
},
{
"id": "mp-1022657",
"created_at": "2022-09-04T14:44:18.745471Z",
"structure_string": "Y2 Mg12 W2\n1.0\n5.024641 0.000000 0.000000\n0.000000 6.247724 0.000000\n0.000000 0.000000 11.265250\nY Mg W\n2 12 2\ndirect\n0.000000 0.500000 0.309545 Y\n0.000000 0.000000 0.809545 Y\n0.000000 0.261968 0.075217 Mg\n0.000000 0.738032 0.075217 Mg\n0.000000 0.000000 0.328832 Mg\n0.500000 0.752115 0.427350 Mg\n0.500000 0.247885 0.427350 Mg\n0.500000 0.000000 0.171956 Mg\n0.000000 0.761968 0.575217 Mg\n0.000000 0.238032 0.575217 Mg\n0.000000 0.500000 0.828832 Mg\n0.500000 0.252115 0.927350 Mg\n0.500000 0.747885 0.927350 Mg\n0.500000 0.500000 0.671956 Mg\n0.500000 0.500000 0.184533 W\n0.500000 0.000000 0.684533 W\n",
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"elements": [
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],
"chemical_system": "Mg-W-Y",
"density": 3.9308416877651458,
"density_atomic": 0.04524309170188055,
"volume": 353.645151074743,
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"formula_full": "Y2 Mg12 W2",
"formula_reduced": "YMg6W",
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{
"id": "mp-973203",
"created_at": "2022-09-04T14:44:18.754955Z",
"structure_string": "Sb3 Mo1\n1.0\n0.000000 3.547448 3.547448\n3.547448 0.000000 3.547448\n3.547448 3.547448 0.000000\nSb Mo\n3 1\ndirect\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.750000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Mo\n",
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"elements": [
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"density": 8.577863261751904,
"density_atomic": 0.044800398942070406,
"volume": 89.28491920735436,
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"formula_full": "Sb3 Mo1",
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"spacegroup": 225
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{
"id": "mp-1215202",
"created_at": "2022-09-04T14:44:18.756161Z",
"structure_string": "Zr1 Nb1\n1.0\n1.720188 -2.439556 0.000000\n1.720188 2.439556 0.000000\n0.000000 0.000000 4.869488\nZr Nb\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n",
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"volume": 40.869563665747236,
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"formula_full": "Zr1 Nb1",
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{
"id": "mp-1232420",
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"structure_string": "Li1 Mg2 Ir1\n1.0\n0.000000 3.186469 3.186469\n3.186469 0.000000 3.186469\n3.186469 3.186469 0.000000\nLi Mg Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ir\n",
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{
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"structure_string": "K1 Ti4 O8\n1.0\n0.000000 0.000000 3.003558\n-5.103190 5.103190 1.501779\n-5.103190 -5.103190 1.501779\nK Ti O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 K\n0.330592 0.817659 0.521157 Ti\n0.669408 0.182341 0.478843 Ti\n0.851749 0.478843 0.817659 Ti\n0.148251 0.521157 0.182341 Ti\n0.299968 0.046072 0.353992 O\n0.700032 0.953928 0.646008 O\n0.653960 0.646008 0.046072 O\n0.346040 0.353992 0.953928 O\n0.042052 0.292594 0.623301 O\n0.957948 0.707406 0.376699 O\n0.665354 0.376699 0.292594 O\n0.334646 0.623301 0.707406 O\n",
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{
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{
"id": "mp-767613",
"created_at": "2022-09-04T14:44:18.760013Z",
"structure_string": "Rb4 V4 B4 P8 H4 O36\n1.0\n8.472076 0.000000 0.000000\n0.000000 9.538675 0.000000\n0.000000 2.112213 9.595188\nRb V B P H O\n4 4 4 8 4 36\ndirect\n0.398816 0.811279 0.561752 Rb\n0.101184 0.811279 0.061752 Rb\n0.898816 0.188721 0.938248 Rb\n0.601184 0.188721 0.438248 Rb\n0.652236 0.791643 0.935405 V\n0.847764 0.791643 0.435405 V\n0.152236 0.208357 0.564595 V\n0.347764 0.208357 0.064595 V\n0.057499 0.665870 0.695578 B\n0.442501 0.665870 0.195578 B\n0.557499 0.334130 0.804422 B\n0.942501 0.334130 0.304422 B\n0.935444 0.925378 0.709423 P\n0.564556 0.925378 0.209423 P\n0.739965 0.578441 0.718422 P\n0.760035 0.578441 0.218422 P\n0.239965 0.421559 0.781578 P\n0.260035 0.421559 0.281578 P\n0.435444 0.074622 0.790577 P\n0.064556 0.074622 0.290577 P\n0.084398 0.608448 0.502222 H\n0.415602 0.608448 0.002222 H\n0.584398 0.391552 0.997778 H\n0.915602 0.391552 0.497778 H\n0.513123 0.927419 0.804787 O\n0.844154 0.897013 0.848489 O\n0.833460 0.912682 0.583167 O\n0.986877 0.927419 0.304787 O\n0.655846 0.897013 0.348489 O\n0.073813 0.808576 0.727626 O\n0.666540 0.912682 0.083167 O\n0.426187 0.808576 0.227626 O\n0.630283 0.652683 0.803833 O\n0.050468 0.690193 0.539099 O\n0.719992 0.634119 0.561108 O\n0.917475 0.586714 0.762415 O\n0.203805 0.587712 0.745434 O\n0.869717 0.652683 0.303833 O\n0.449532 0.690193 0.039099 O\n0.780008 0.634119 0.061108 O\n0.582525 0.586714 0.262415 O\n0.296195 0.587712 0.245434 O\n0.703805 0.412288 0.754566 O\n0.417475 0.413286 0.737585 O\n0.219992 0.365881 0.938892 O\n0.550468 0.309807 0.960901 O\n0.130283 0.347317 0.696167 O\n0.796195 0.412288 0.254566 O\n0.082525 0.413286 0.237585 O\n0.280008 0.365881 0.438892 O\n0.949532 0.309807 0.460901 O\n0.369717 0.347317 0.196167 O\n0.573813 0.191424 0.772374 O\n0.333460 0.087318 0.916833 O\n0.926187 0.191424 0.272374 O\n0.344154 0.102987 0.651511 O\n0.013123 0.072581 0.695213 O\n0.166540 0.087318 0.416833 O\n0.155846 0.102987 0.151511 O\n0.486877 0.072581 0.195213 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"V",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P-Rb-V",
"density": 3.033820791917225,
"density_atomic": 0.07737842171283686,
"volume": 775.4099744069368,
"volume_molar": 7.7827133543109515,
"formula_full": "Rb4 V4 B4 P8 H4 O36",
"formula_reduced": "RbVBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -459.12457077,
"energy_per_atom": -7.6520761795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.59257077,
"band_gap": 1.7429,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0011259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.774000Z",
"spacegroup": 14
},
{
"id": "mp-1189227",
"created_at": "2022-09-04T14:44:16.528871Z",
"structure_string": "Na2 Al2 P4 S12\n1.0\n0.000000 5.591220 10.487172\n4.132463 0.000000 10.487172\n4.132463 5.591220 0.000000\nNa Al P S\n2 2 4 12\ndirect\n0.843066 0.843066 0.656934 Na\n0.593066 0.593066 0.406934 Na\n0.177484 0.177484 0.322516 Al\n0.927484 0.927484 0.072516 Al\n0.966915 0.067677 0.652321 P\n0.067677 0.966915 0.313088 P\n0.936912 0.597679 0.182323 P\n0.597679 0.936912 0.283085 P\n0.082440 0.621098 0.941440 S\n0.621098 0.082440 0.355021 S\n0.894979 0.308560 0.628902 S\n0.308560 0.894979 0.167560 S\n0.206780 0.810708 0.756505 S\n0.810708 0.206780 0.226008 S\n0.023992 0.493495 0.439292 S\n0.493495 0.023992 0.043220 S\n0.165784 0.716010 0.273100 S\n0.716010 0.165784 0.845106 S\n0.404894 0.976900 0.533990 S\n0.976900 0.404894 0.084216 S\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Al",
"P",
"S"
],
"chemical_system": "Al-Na-P-S",
"density": 2.085401630399595,
"density_atomic": 0.04126920039143701,
"volume": 484.6229103132762,
"volume_molar": 14.592336907137025,
"formula_full": "Na2 Al2 P4 S12",
"formula_reduced": "NaAl(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -100.42779471,
"energy_per_atom": -5.0213897355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.39179471,
"band_gap": 2.6538,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.041000Z",
"spacegroup": 43
}
]
}