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"results": [
{
"id": "mp-568812",
"created_at": "2022-09-04T14:40:04.435408Z",
"structure_string": "Cd4 H64 C16 N8 Cl16\n1.0\n7.483713 0.000000 0.000000\n0.000000 7.596258 0.000000\n0.000000 0.000000 22.707600\nCd H C N Cl\n4 64 16 8 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.193607 0.972442 0.288298 H\n0.008812 0.325445 0.214576 H\n0.835062 0.012295 0.599585 H\n0.496387 0.656292 0.398074 H\n0.317551 0.954464 0.160542 H\n0.508812 0.174555 0.214576 H\n0.996387 0.843708 0.398074 H\n0.497787 0.802316 0.158924 H\n0.502498 0.973471 0.254507 H\n0.491188 0.825445 0.785424 H\n0.335062 0.487705 0.599585 H\n0.693607 0.527558 0.288298 H\n0.002213 0.302316 0.841076 H\n0.991188 0.174555 0.714576 H\n0.306393 0.972442 0.788298 H\n0.003613 0.156292 0.601926 H\n0.806393 0.027558 0.711702 H\n0.693607 0.027558 0.211702 H\n0.003613 0.656292 0.898074 H\n0.497502 0.026529 0.745493 H\n0.182449 0.954464 0.660542 H\n0.966212 0.042129 0.431421 H\n0.193607 0.472442 0.211702 H\n0.317551 0.454464 0.339458 H\n0.497502 0.526529 0.754507 H\n0.966212 0.542129 0.068579 H\n0.033788 0.457871 0.931421 H\n0.664938 0.512295 0.400415 H\n0.491188 0.325445 0.714576 H\n0.497787 0.302316 0.341076 H\n0.503613 0.843708 0.898074 H\n0.164938 0.487705 0.099585 H\n0.164938 0.987705 0.400415 H\n0.806393 0.527558 0.788298 H\n0.502498 0.473471 0.245493 H\n0.997502 0.973471 0.754507 H\n0.466212 0.957871 0.068579 H\n0.502213 0.197684 0.841076 H\n0.466212 0.457871 0.431421 H\n0.502213 0.697684 0.658924 H\n0.533788 0.042129 0.931421 H\n0.033788 0.957871 0.568579 H\n0.835062 0.512295 0.900415 H\n0.682449 0.045536 0.839458 H\n0.817551 0.045536 0.339458 H\n0.997787 0.197684 0.341076 H\n0.008812 0.825445 0.285424 H\n0.817551 0.545536 0.160542 H\n0.182449 0.454464 0.839458 H\n0.533788 0.542129 0.568579 H\n0.002498 0.026529 0.245493 H\n0.002498 0.526529 0.254507 H\n0.664938 0.012295 0.099585 H\n0.496387 0.156292 0.101926 H\n0.503613 0.343708 0.601926 H\n0.682449 0.545536 0.660542 H\n0.335062 0.987705 0.900415 H\n0.991188 0.674555 0.785424 H\n0.996387 0.343708 0.101926 H\n0.508812 0.674555 0.285424 H\n0.306393 0.472442 0.711702 H\n0.002213 0.802316 0.658924 H\n0.997787 0.697684 0.158924 H\n0.997502 0.473471 0.745493 H\n0.547104 0.535016 0.286714 C\n0.047104 0.964984 0.286714 C\n0.047104 0.464984 0.213286 C\n0.952896 0.535016 0.786714 C\n0.963849 0.557118 0.160621 C\n0.036151 0.942882 0.660621 C\n0.452896 0.964984 0.786714 C\n0.963849 0.057118 0.339379 C\n0.952896 0.035016 0.713286 C\n0.452896 0.464984 0.713286 C\n0.536151 0.057118 0.839379 C\n0.463849 0.442882 0.339379 C\n0.547104 0.035016 0.213286 C\n0.463849 0.942882 0.160621 C\n0.036151 0.442882 0.839379 C\n0.536151 0.557118 0.660621 C\n0.526945 0.022076 0.103940 N\n0.973055 0.522076 0.896060 N\n0.526945 0.522076 0.396060 N\n0.473055 0.477924 0.603940 N\n0.473055 0.977924 0.896060 N\n0.973055 0.022076 0.603940 N\n0.026945 0.977924 0.396060 N\n0.026945 0.477924 0.103940 N\n0.028547 0.443802 0.612762 Cl\n0.214435 0.787252 0.516786 Cl\n0.785565 0.212748 0.483214 Cl\n0.285565 0.787252 0.016786 Cl\n0.528547 0.056198 0.612762 Cl\n0.285565 0.287252 0.483214 Cl\n0.785565 0.712748 0.016786 Cl\n0.714435 0.712748 0.516786 Cl\n0.528547 0.556198 0.887238 Cl\n0.971453 0.556198 0.387238 Cl\n0.471453 0.943802 0.387238 Cl\n0.214435 0.287252 0.983214 Cl\n0.471453 0.443802 0.112762 Cl\n0.714435 0.212748 0.983214 Cl\n0.971453 0.056198 0.112762 Cl\n0.028547 0.943802 0.887238 Cl\n",
"nsites": 108,
"nelements": 5,
"elements": [
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"H",
"C",
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"Cl"
],
"chemical_system": "C-Cd-Cl-H-N",
"density": 1.7824063850780298,
"density_atomic": 0.08366343456937894,
"volume": 1290.8865211652248,
"volume_molar": 7.198055866336762,
"formula_full": "Cd4 H64 C16 N8 Cl16",
"formula_reduced": "CdH16C4(NCl2)2",
"formula_anonymous": "AB2C4D4E16",
"energy": -526.05014965,
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"updated_at": "2021-11-28T01:34:46.489000Z",
"spacegroup": 61
},
{
"id": "mp-1183196",
"created_at": "2022-09-04T14:40:04.444676Z",
"structure_string": "Ac1 Yb1 Ag2\n1.0\n0.000000 3.835162 3.835162\n3.835162 0.000000 3.835162\n3.835162 3.835162 0.000000\nAc Yb Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ac-Ag-Yb",
"density": 9.06339695240649,
"density_atomic": 0.03545511145279939,
"volume": 112.81871177658294,
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"formula_full": "Ac1 Yb1 Ag2",
"formula_reduced": "AcYbAg2",
"formula_anonymous": "ABC2",
"energy": -12.73232073,
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"spacegroup": 225
},
{
"id": "mp-1175196",
"created_at": "2022-09-04T14:40:04.448478Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.473148 -2.551567 0.000000\n1.473148 2.551567 0.000000\n0.000000 0.000000 29.268656\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.000000 0.254022 Li\n0.333333 0.666667 0.420560 Li\n0.666667 0.333333 0.581128 Li\n0.000000 0.000000 0.748213 Li\n0.333333 0.666667 0.912934 Li\n0.666667 0.333333 0.083406 Li\n0.000000 0.000000 0.499863 Li\n0.000000 0.000000 0.999670 Mn\n0.333333 0.666667 0.167170 Mn\n0.666667 0.333333 0.333547 Co\n0.333333 0.666667 0.666700 Co\n0.666667 0.333333 0.832924 Co\n0.000000 0.000000 0.367350 O\n0.333333 0.666667 0.541778 O\n0.666667 0.333333 0.706247 O\n0.000000 0.000000 0.870676 O\n0.333333 0.666667 0.038693 O\n0.666667 0.333333 0.204866 O\n0.000000 0.000000 0.127991 O\n0.333333 0.666667 0.295713 O\n0.666667 0.333333 0.457571 O\n0.000000 0.000000 0.629591 O\n0.333333 0.666667 0.797650 O\n0.666667 0.333333 0.961737 O\n",
"nsites": 24,
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"elements": [
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"density": 3.9790927504331064,
"density_atomic": 0.10907497159012579,
"volume": 220.03214532281063,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"updated_at": "2021-11-28T01:34:46.586000Z",
"spacegroup": 156
},
{
"id": "mp-1111211",
"created_at": "2022-09-04T14:40:04.455611Z",
"structure_string": "K2 Rb1 In1 Br6\n1.0\n0.000000 5.929929 5.929929\n5.929929 0.000000 5.929929\n5.929929 5.929929 0.000000\nK Rb In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.772312 0.227689 0.227688 Br\n0.227688 0.227688 0.772312 Br\n0.227688 0.772312 0.772312 Br\n0.227688 0.772312 0.227689 Br\n0.772312 0.227689 0.772312 Br\n0.772312 0.772312 0.227688 Br\n",
"nsites": 10,
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"density_atomic": 0.02397847305158336,
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"formula_full": "K2 Rb1 In1 Br6",
"formula_reduced": "K2RbInBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.17318499,
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{
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"created_at": "2022-09-04T14:40:04.459977Z",
"structure_string": "Ti1 Pd2\n1.0\n-1.525367 1.765567 4.341372\n1.525367 -1.765567 4.341372\n1.525367 1.765567 -4.341372\nTi Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.658796 0.658796 0.000000 Pd\n0.341204 0.341204 0.000000 Pd\n",
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{
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"structure_string": "In2 Hg5 Te8\n1.0\n-4.659470 4.659470 6.456919\n4.659470 -4.659470 6.456919\n4.659470 4.659470 -6.456919\nIn Hg Te\n2 5 8\ndirect\n0.236209 0.236209 0.000000 In\n0.763791 0.763791 0.000000 In\n0.250000 0.750000 0.500000 Hg\n0.233931 0.766069 0.000000 Hg\n0.766069 0.233931 0.000000 Hg\n0.233931 0.233931 0.467862 Hg\n0.766069 0.766069 0.532138 Hg\n0.409581 0.137701 0.271880 Te\n0.865821 0.137701 0.728120 Te\n0.862299 0.134179 0.271880 Te\n0.862299 0.590419 0.728120 Te\n0.868719 0.624788 0.243932 Te\n0.380856 0.624788 0.756068 Te\n0.375212 0.619144 0.243932 Te\n0.375212 0.131281 0.756068 Te\n",
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"density": 6.673079821805148,
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"formula_full": "In2 Hg5 Te8",
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{
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"formula_full": "Zr2 P4 H2 O14",
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{
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"created_at": "2022-09-04T14:40:04.460272Z",
"structure_string": "K2 Na1 Ta1 Cl6\n1.0\n0.000000 5.199361 5.199361\n5.199361 0.000000 5.199361\n5.199361 5.199361 0.000000\nK Na Ta Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ta\n0.737836 0.737836 0.262164 Cl\n0.737836 0.262164 0.262164 Cl\n0.262164 0.262164 0.737836 Cl\n0.737836 0.262164 0.737836 Cl\n0.262164 0.737836 0.262164 Cl\n0.262164 0.737836 0.737836 Cl\n",
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{
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{
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"structure_string": "Np2 Os4\n1.0\n0.000000 3.740770 3.740770\n3.740770 0.000000 3.740770\n3.740770 3.740770 0.000000\nNp Os\n2 4\ndirect\n0.750000 0.750000 0.750000 Np\n0.500000 0.500000 0.500000 Np\n0.125000 0.125000 0.625000 Os\n0.125000 0.625000 0.125000 Os\n0.125000 0.125000 0.125000 Os\n0.625000 0.125000 0.125000 Os\n",
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"updated_at": "2021-11-28T01:34:49.560000Z",
"spacegroup": 227
},
{
"id": "mp-761080",
"created_at": "2022-09-04T14:40:04.608465Z",
"structure_string": "Li8 Co12 O4 F24\n1.0\n5.049856 0.000000 0.000000\n-0.468317 10.389235 0.000000\n-2.428337 -5.132847 10.409439\nLi Co O F\n8 12 4 24\ndirect\n0.995879 0.755167 0.004067 Li\n0.028496 0.689931 0.214045 Li\n0.339544 0.970474 0.791325 Li\n0.272997 0.646739 0.496304 Li\n0.501651 0.256823 0.009402 Li\n0.670776 0.181354 0.216491 Li\n0.941208 0.472626 0.788467 Li\n0.702995 0.165591 0.501125 Li\n0.628836 0.873395 0.227222 Co\n0.216167 0.964900 0.491731 Co\n0.500713 0.489908 0.952413 Co\n0.824003 0.810781 0.646566 Co\n0.690241 0.682348 0.358556 Co\n0.407924 0.662224 0.797352 Co\n0.108178 0.380444 0.194700 Co\n0.740807 0.482960 0.504632 Co\n0.032192 0.025386 0.027154 Co\n0.209070 0.188756 0.358151 Co\n0.366711 0.336435 0.645101 Co\n0.892481 0.161504 0.787844 Co\n0.913083 0.840151 0.351296 O\n0.911797 0.653628 0.501891 O\n0.583774 0.500665 0.800793 O\n0.513292 0.321394 0.493711 O\n0.290689 0.916751 0.093287 F\n0.756847 0.689586 0.077665 F\n0.082294 0.992432 0.657835 F\n0.390063 0.707430 0.222045 F\n0.471107 0.821072 0.507661 F\n0.164126 0.807103 0.783425 F\n0.859915 0.523474 0.209812 F\n0.752264 0.848907 0.931772 F\n0.304068 0.409133 0.061727 F\n0.401735 0.519352 0.352811 F\n0.540258 0.654984 0.641586 F\n0.204002 0.621046 0.923143 F\n0.803483 0.192883 0.081462 F\n0.945434 0.332909 0.341795 F\n0.064123 0.482350 0.648215 F\n0.313826 0.210562 0.189989 F\n0.128655 0.313508 0.778240 F\n0.871593 0.039470 0.225110 F\n0.070744 0.158586 0.506549 F\n0.699626 0.307137 0.913164 F\n0.431786 0.021185 0.361964 F\n0.574047 0.148812 0.634248 F\n0.198403 0.108676 0.920751 F\n0.688099 0.984867 0.775410 F\n",
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"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.9001331476001737,
"density_atomic": 0.08789240511532993,
"volume": 546.1222723057328,
"volume_molar": 6.851719158325361,
"formula_full": "Li8 Co12 O4 F24",
"formula_reduced": "Li2Co3OF6",
"formula_anonymous": "AB2C3D6",
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"energy_uncorrected": -244.82054325,
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"updated_at": "2021-11-28T01:34:45.428000Z",
"spacegroup": 1
},
{
"id": "mp-1184658",
"created_at": "2022-09-04T14:40:04.611069Z",
"structure_string": "Hg1 Pd3\n1.0\n-2.041679 2.041679 4.004751\n2.041679 -2.041679 4.004751\n2.041679 2.041679 -4.004751\nHg Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 12.927564471662215,
"density_atomic": 0.05990313587321631,
"volume": 66.77446750811032,
"volume_molar": 10.05313106269717,
"formula_full": "Hg1 Pd3",
"formula_reduced": "HgPd3",
"formula_anonymous": "AB3",
"energy": -16.39178281,
"energy_per_atom": -4.0979457025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -16.39178281,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0005757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.822000Z",
"spacegroup": 139
}
]
}