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{
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"results": [
{
"id": "mp-1077197",
"created_at": "2022-09-04T14:48:29.312366Z",
"structure_string": "Ce2 Sc2 Sb2\n1.0\n-2.230548 2.230548 8.319847\n2.230548 -2.230548 8.319847\n2.230548 2.230548 -8.319847\nCe Sc Sb\n2 2 2\ndirect\n0.825024 0.825024 0.000000 Ce\n0.174976 0.174976 0.000000 Ce\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.626476 0.626476 0.000000 Sb\n0.373524 0.373524 0.000000 Sb\n",
"nsites": 6,
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"elements": [
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"Sc",
"Sb"
],
"chemical_system": "Ce-Sb-Sc",
"density": 6.154335126486006,
"density_atomic": 0.03623704475894189,
"volume": 165.5764160657564,
"volume_molar": 16.618741401405178,
"formula_full": "Ce2 Sc2 Sb2",
"formula_reduced": "CeScSb",
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"updated_at": "2021-11-28T01:39:26.424000Z",
"spacegroup": 139
},
{
"id": "mp-776118",
"created_at": "2022-09-04T14:48:29.313038Z",
"structure_string": "Mn3 Fe1 Sn2 P6 O24\n1.0\n7.370963 -4.405712 0.000000\n7.370963 4.405712 0.000000\n4.737616 0.000000 7.162150\nMn Fe Sn P O\n3 1 2 6 24\ndirect\n0.847637 0.847637 0.847637 Mn\n0.653262 0.653262 0.653262 Mn\n0.348860 0.348860 0.348860 Mn\n0.150601 0.150601 0.150601 Fe\n0.999246 0.999246 0.999246 Sn\n0.499885 0.499885 0.499885 Sn\n0.950536 0.249089 0.549589 P\n0.549589 0.950536 0.249089 P\n0.751025 0.444554 0.055057 P\n0.444554 0.055057 0.751025 P\n0.055057 0.751025 0.444554 P\n0.249089 0.549589 0.950536 P\n0.909138 0.680038 0.476454 O\n0.680038 0.476454 0.909138 O\n0.930430 0.096884 0.752270 O\n0.476454 0.909138 0.680038 O\n0.002665 0.171584 0.397600 O\n0.748183 0.397262 0.562580 O\n0.752270 0.930430 0.096884 O\n0.562580 0.748183 0.397262 O\n0.821831 0.594345 0.017001 O\n0.397262 0.562580 0.748183 O\n0.907355 0.241956 0.075093 O\n0.594345 0.017001 0.821831 O\n0.397600 0.002665 0.171584 O\n0.096884 0.752270 0.930430 O\n0.601731 0.422604 0.258869 O\n0.171584 0.397600 0.002665 O\n0.422604 0.258869 0.601731 O\n0.241956 0.075093 0.907355 O\n0.258869 0.601731 0.422604 O\n0.017001 0.821831 0.594345 O\n0.515886 0.094109 0.324791 O\n0.075093 0.907355 0.241956 O\n0.324791 0.515886 0.094109 O\n0.094109 0.324791 0.515886 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P-Sn",
"density": 3.669351425259444,
"density_atomic": 0.07739069690107701,
"volume": 465.1721904767988,
"volume_molar": 7.781478913024483,
"formula_full": "Mn3 Fe1 Sn2 P6 O24",
"formula_reduced": "Mn3FeSn2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -280.74155981,
"energy_per_atom": -7.79837666138889,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -256.99355981,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.184000Z",
"spacegroup": 146
},
{
"id": "mp-1245084",
"created_at": "2022-09-04T14:48:29.313284Z",
"structure_string": "Fe32 O48\n1.0\n10.636199 -0.993743 -0.174894\n-0.992841 9.733745 -0.602541\n-0.150091 -0.580720 10.653384\nFe O\n32 48\ndirect\n0.176189 0.791750 0.043765 Fe\n0.558905 0.446375 0.822617 Fe\n0.678875 0.794321 0.791653 Fe\n0.952653 0.158184 0.420441 Fe\n0.442327 0.378341 0.330110 Fe\n0.418935 0.696294 0.876021 Fe\n0.563127 0.053037 0.777644 Fe\n0.699635 0.695251 0.052813 Fe\n0.104967 0.432277 0.594359 Fe\n0.132996 0.664932 0.765883 Fe\n0.886380 0.762581 0.225636 Fe\n0.243084 0.351646 0.907510 Fe\n0.814547 0.317290 0.683628 Fe\n0.165906 0.340262 0.320065 Fe\n0.074125 0.160982 0.071450 Fe\n0.273227 0.882958 0.641983 Fe\n0.145649 0.150303 0.622610 Fe\n0.651187 0.554721 0.585167 Fe\n0.484843 0.754460 0.555026 Fe\n0.429566 0.211884 0.013749 Fe\n0.647054 0.706836 0.351825 Fe\n0.691439 0.411363 0.141799 Fe\n0.336585 0.609682 0.155168 Fe\n0.634431 0.174890 0.358990 Fe\n0.633328 0.982743 0.079414 Fe\n0.994974 0.859409 0.874897 Fe\n0.848926 0.114169 0.845708 Fe\n0.876715 0.442709 0.401834 Fe\n0.186344 0.659750 0.391314 Fe\n0.444540 0.874786 0.303857 Fe\n0.968524 0.473928 0.990678 Fe\n0.783707 0.946028 0.530641 Fe\n0.796067 0.567302 0.491252 O\n0.759582 0.866236 0.149968 O\n0.672636 0.407101 0.691604 O\n0.911305 0.322069 0.532089 O\n0.745589 0.325596 0.293934 O\n0.770631 0.089392 0.419144 O\n0.448636 0.873000 0.704504 O\n0.423147 0.309502 0.864195 O\n0.848182 0.390207 0.087841 O\n0.998343 0.528363 0.697115 O\n0.508459 0.340279 0.161094 O\n0.550858 0.097669 0.961392 O\n0.287037 0.070887 0.635735 O\n0.064783 0.477630 0.397808 O\n0.734460 0.107437 0.694840 O\n0.335689 0.543188 0.981858 O\n0.160661 0.321651 0.736298 O\n0.085264 0.942078 0.030561 O\n0.885828 0.312725 0.844110 O\n0.539477 0.033045 0.234221 O\n0.306888 0.806441 0.175389 O\n0.870864 0.685534 0.041065 O\n0.973437 0.047723 0.557649 O\n0.053705 0.703467 0.252364 O\n0.640202 0.508216 0.983576 O\n0.683153 0.776011 0.608017 O\n0.144576 0.266926 0.485487 O\n0.521675 0.279058 0.437560 O\n0.102500 0.847560 0.723287 O\n0.095243 0.623539 0.138880 O\n0.907020 0.109674 0.002870 O\n0.100462 0.362296 0.019023 O\n0.598720 0.792934 0.955330 O\n0.329271 0.810856 0.463348 O\n0.849338 0.917802 0.811760 O\n0.532979 0.604486 0.737804 O\n0.285835 0.242070 0.278587 O\n0.036866 0.669394 0.909370 O\n0.027080 0.194986 0.253577 O\n0.827653 0.820734 0.389171 O\n0.247884 0.185060 0.999163 O\n0.729998 0.604193 0.223996 O\n0.231206 0.619996 0.629152 O\n0.578631 0.873446 0.438120 O\n0.294085 0.505945 0.298503 O\n0.266473 0.775683 0.884634 O\n0.507134 0.705620 0.221821 O\n0.524839 0.575721 0.450545 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 3.89858165788865,
"density_atomic": 0.07351140383657981,
"volume": 1088.2665249849497,
"volume_molar": 8.19211774731928,
"formula_full": "Fe32 O48",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -600.94073669,
"energy_per_atom": -7.511759208625,
"energy_above_hull": null,
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"band_gap": 0.1226,
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"updated_at": "2021-11-28T01:39:38.811000Z",
"spacegroup": 1
},
{
"id": "mp-1239258",
"created_at": "2022-09-04T14:48:29.316538Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n7.121306 0.000000 0.000000\n0.000000 6.488736 0.000000\n0.000000 1.893315 12.298841\nTa Cr Cu S\n2 6 4 16\ndirect\n0.250000 0.507435 0.822016 Ta\n0.750000 0.492565 0.177984 Ta\n0.750000 0.012195 0.273112 Cr\n0.250000 0.987805 0.726888 Cr\n0.250000 0.121099 0.929464 Cr\n0.750000 0.878901 0.070536 Cr\n0.750000 0.392313 0.429669 Cr\n0.250000 0.607687 0.570331 Cr\n0.250000 0.165366 0.403635 Cu\n0.750000 0.834634 0.596365 Cu\n0.750000 0.256182 0.896469 Cu\n0.250000 0.743818 0.103531 Cu\n0.477593 0.220692 0.807638 S\n0.522407 0.779308 0.192362 S\n0.535970 0.273304 0.316636 S\n0.464030 0.726696 0.683364 S\n0.035970 0.726696 0.683364 S\n0.964030 0.273304 0.316636 S\n0.977593 0.779308 0.192362 S\n0.022407 0.220692 0.807638 S\n0.250000 0.815891 0.423318 S\n0.750000 0.184109 0.576682 S\n0.750000 0.628863 0.973604 S\n0.250000 0.371137 0.026396 S\n0.750000 0.210689 0.080085 S\n0.250000 0.789311 0.919915 S\n0.250000 0.265916 0.571391 S\n0.750000 0.734084 0.428609 S\n",
"nsites": 28,
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"elements": [
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"Cr",
"Cu",
"S"
],
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"density": 4.210737607873017,
"density_atomic": 0.04926903905512616,
"volume": 568.3082223030847,
"volume_molar": 12.222971820623384,
"formula_full": "Ta2 Cr6 Cu4 S16",
"formula_reduced": "TaCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -182.8542814,
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"updated_at": "2021-11-28T01:39:22.036000Z",
"spacegroup": 11
},
{
"id": "mp-865496",
"created_at": "2022-09-04T14:48:29.321093Z",
"structure_string": "V2 Ir6\n1.0\n2.732930 -4.733574 0.000000\n2.732930 4.733574 0.000000\n0.000000 0.000000 4.357791\nV Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.167503 0.335006 0.250000 Ir\n0.664994 0.832497 0.250000 Ir\n0.167503 0.832497 0.250000 Ir\n0.832497 0.664994 0.750000 Ir\n0.335006 0.167503 0.750000 Ir\n0.832497 0.167503 0.750000 Ir\n",
"nsites": 8,
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"elements": [
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"density": 18.485992220668546,
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"volume": 112.74935656307134,
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"formula_full": "V2 Ir6",
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"energy": -75.34714804,
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"updated_at": "2021-11-28T01:39:48.690000Z",
"spacegroup": 194
},
{
"id": "mp-1027789",
"created_at": "2022-09-04T14:48:29.337485Z",
"structure_string": "Mg14 Cr1 Fe1\n1.0\n6.327592 -0.000000 0.000000\n-3.163796 5.479855 -0.000000\n-0.000000 -0.000000 9.911816\nMg Cr Fe\n14 1 1\ndirect\n0.166581 0.833290 0.125000 Mg\n0.168340 0.834170 0.625000 Mg\n0.666710 0.333419 0.125000 Mg\n0.665830 0.331660 0.625000 Mg\n0.666710 0.833290 0.125000 Mg\n0.665830 0.834170 0.625000 Mg\n0.327128 0.172872 0.371390 Mg\n0.327128 0.172872 0.878610 Mg\n0.327128 0.654257 0.371390 Mg\n0.327128 0.654257 0.878610 Mg\n0.845743 0.172872 0.371390 Mg\n0.845743 0.172872 0.878610 Mg\n0.833333 0.666667 0.374921 Mg\n0.833333 0.666667 0.875079 Mg\n0.166667 0.333333 0.625000 Cr\n0.166667 0.333333 0.125000 Fe\n",
"nsites": 16,
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"elements": [
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"volume": 343.6851492968486,
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"formula_full": "Mg14 Cr1 Fe1",
"formula_reduced": "Mg14CrFe",
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"energy": -38.16019276,
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{
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{
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{
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{
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}