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{
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"results": [
{
"id": "mp-1195178",
"created_at": "2022-09-04T14:39:42.668098Z",
"structure_string": "Ba20 La4 Si24\n1.0\n4.885594 0.000000 0.000000\n0.000000 17.329733 0.000000\n0.000000 0.000000 17.991279\nBa La Si\n20 4 24\ndirect\n0.250000 0.068169 0.308375 Ba\n0.250000 0.568169 0.191625 Ba\n0.750000 0.931831 0.691625 Ba\n0.750000 0.431831 0.808375 Ba\n0.250000 0.077243 0.565102 Ba\n0.250000 0.577243 0.934898 Ba\n0.750000 0.922757 0.434898 Ba\n0.750000 0.422757 0.065102 Ba\n0.250000 0.321377 0.231335 Ba\n0.250000 0.821377 0.268665 Ba\n0.750000 0.678623 0.768665 Ba\n0.750000 0.178623 0.731335 Ba\n0.250000 0.341643 0.631017 Ba\n0.250000 0.841643 0.868983 Ba\n0.750000 0.658357 0.368983 Ba\n0.750000 0.158357 0.131017 Ba\n0.250000 0.470383 0.406948 Ba\n0.250000 0.970383 0.093052 Ba\n0.750000 0.529617 0.593052 Ba\n0.750000 0.029617 0.906948 Ba\n0.250000 0.251698 0.432978 La\n0.250000 0.751698 0.067022 La\n0.750000 0.748302 0.567022 La\n0.750000 0.248302 0.932978 La\n0.250000 0.046258 0.775225 Si\n0.250000 0.546258 0.724775 Si\n0.750000 0.953742 0.224775 Si\n0.750000 0.453742 0.275225 Si\n0.250000 0.145253 0.995411 Si\n0.250000 0.645253 0.504589 Si\n0.750000 0.854747 0.004589 Si\n0.750000 0.354747 0.495411 Si\n0.250000 0.155027 0.859783 Si\n0.250000 0.655027 0.640217 Si\n0.750000 0.844973 0.140217 Si\n0.750000 0.344973 0.359783 Si\n0.250000 0.289783 0.823024 Si\n0.250000 0.789783 0.676976 Si\n0.750000 0.710217 0.176976 Si\n0.750000 0.210217 0.323024 Si\n0.250000 0.367346 0.936953 Si\n0.250000 0.867346 0.563047 Si\n0.750000 0.632654 0.063047 Si\n0.750000 0.132654 0.436953 Si\n0.250000 0.777945 0.456966 Si\n0.250000 0.277945 0.043034 Si\n0.750000 0.222055 0.543034 Si\n0.750000 0.722055 0.956966 Si\n",
"nsites": 48,
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"elements": [
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],
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"density": 4.334585270043542,
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"volume": 1523.2503396641773,
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"formula_full": "Ba20 La4 Si24",
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"formula_anonymous": "AB5C6",
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"spacegroup": 62
},
{
"id": "mp-757799",
"created_at": "2022-09-04T14:39:42.674169Z",
"structure_string": "Nb2 Co6 O16\n1.0\n4.928095 2.843010 0.000000\n-4.928095 2.843010 0.000000\n0.000000 0.027555 9.227743\nNb Co O\n2 6 16\ndirect\n0.665833 0.332224 0.500923 Nb\n0.332224 0.665833 0.000923 Nb\n0.337755 0.168928 0.784308 Co\n0.831118 0.662334 0.784363 Co\n0.831404 0.168914 0.784321 Co\n0.168914 0.831404 0.284321 Co\n0.168928 0.337755 0.284308 Co\n0.662334 0.831118 0.284363 Co\n0.325725 0.163057 0.398640 O\n0.518843 0.482869 0.671087 O\n0.665990 0.332489 0.887586 O\n0.000581 0.000665 0.692492 O\n0.000665 0.000581 0.192492 O\n0.836542 0.673592 0.398511 O\n0.518672 0.036259 0.670796 O\n0.963945 0.482469 0.670949 O\n0.163142 0.836447 0.898166 O\n0.836447 0.163142 0.398166 O\n0.036259 0.518672 0.170796 O\n0.482469 0.963945 0.170949 O\n0.332489 0.665990 0.387586 O\n0.163057 0.325725 0.898640 O\n0.482869 0.518843 0.171087 O\n0.673592 0.836542 0.898511 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Co",
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],
"chemical_system": "Co-Nb-O",
"density": 5.108024969660607,
"density_atomic": 0.09281716451654247,
"volume": 258.5728633815631,
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"formula_full": "Nb2 Co6 O16",
"formula_reduced": "NbCo3O8",
"formula_anonymous": "AB3C8",
"energy": -180.08124318,
"energy_per_atom": -7.5033851325,
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"updated_at": "2021-11-28T01:34:25.259000Z",
"spacegroup": 186
},
{
"id": "mp-1207577",
"created_at": "2022-09-04T14:39:42.674391Z",
"structure_string": "Zn4 In2 I8\n1.0\n7.808606 0.000000 -3.283966\n0.000000 10.501589 0.000000\n-1.812237 0.000000 8.215680\nZn In I\n4 2 8\ndirect\n0.223315 0.250000 0.393170 Zn\n0.776685 0.750000 0.606830 Zn\n0.226863 0.250000 0.927211 Zn\n0.773137 0.750000 0.072789 Zn\n0.864189 0.250000 0.854843 In\n0.135811 0.750000 0.145157 In\n0.495908 0.250000 0.327119 I\n0.504092 0.750000 0.672881 I\n0.991605 0.053820 0.236327 I\n0.008395 0.946180 0.763673 I\n0.008395 0.553820 0.763673 I\n0.991605 0.446180 0.236327 I\n0.446370 0.250000 0.788011 I\n0.553630 0.750000 0.211989 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"In",
"I"
],
"chemical_system": "I-In-Zn",
"density": 4.092888434529411,
"density_atomic": 0.022905378454022667,
"volume": 611.2101587014514,
"volume_molar": 26.291382926014855,
"formula_full": "Zn4 In2 I8",
"formula_reduced": "Zn2InI4",
"formula_anonymous": "AB2C4",
"energy": -31.126636,
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"updated_at": "2021-11-28T01:34:39.665000Z",
"spacegroup": 11
},
{
"id": "mp-1184458",
"created_at": "2022-09-04T14:39:42.683074Z",
"structure_string": "Gd1 Y1 Rh2\n1.0\n0.000000 3.458032 3.458032\n3.458032 0.000000 3.458032\n3.458032 3.458032 0.000000\nGd Y Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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"Y",
"Rh"
],
"chemical_system": "Gd-Rh-Y",
"density": 9.074833392922606,
"density_atomic": 0.048366311896205806,
"volume": 82.70219173593404,
"volume_molar": 12.451105994857588,
"formula_full": "Gd1 Y1 Rh2",
"formula_reduced": "GdYRh2",
"formula_anonymous": "ABC2",
"energy": -38.5400785,
"energy_per_atom": -9.635019625,
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"updated_at": "2021-11-28T01:34:42.441000Z",
"spacegroup": 225
},
{
"id": "mp-1279432",
"created_at": "2022-09-04T14:39:42.736370Z",
"structure_string": "Mn4 Ag4 O8\n1.0\n-1.484309 -2.847962 0.000318\n-4.435854 2.830360 0.000142\n0.000034 0.000868 -12.559487\nMn Ag O\n4 4 8\ndirect\n0.499078 0.499936 0.499971 Mn\n0.000698 0.000052 0.000011 Mn\n0.999276 0.999947 0.500005 Mn\n0.500872 0.499997 0.999963 Mn\n0.054175 0.311602 0.250119 Ag\n0.554183 0.811575 0.249866 Ag\n0.445798 0.188157 0.750165 Ag\n0.945807 0.688193 0.749879 Ag\n0.041100 0.318906 0.082155 O\n0.539736 0.818908 0.081814 O\n0.461678 0.180992 0.918169 O\n0.960255 0.681013 0.917873 O\n0.459178 0.181303 0.582192 O\n0.960457 0.681302 0.581816 O\n0.038232 0.319087 0.418181 O\n0.539475 0.819031 0.417821 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"O"
],
"chemical_system": "Ag-Mn-O",
"density": 6.119881861025985,
"density_atomic": 0.07567522702382883,
"volume": 211.42982491432602,
"volume_molar": 7.9578760406014135,
"formula_full": "Mn4 Ag4 O8",
"formula_reduced": "MnAgO2",
"formula_anonymous": "ABC2",
"energy": -110.49922171,
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"spacegroup": 63
},
{
"id": "mp-510347",
"created_at": "2022-09-04T14:39:42.658027Z",
"structure_string": "In10 S10 Br2\n1.0\n4.003197 0.000000 0.000000\n0.000000 9.238199 0.000000\n0.000000 0.000000 15.137203\nIn S Br\n10 10 2\ndirect\n0.000000 0.887213 0.403130 In\n0.500000 0.112787 0.903130 In\n0.500000 0.606394 0.525747 In\n0.000000 0.393606 0.025747 In\n0.500000 0.185074 0.302138 In\n0.000000 0.814926 0.802138 In\n0.500000 0.479578 0.255886 In\n0.000000 0.520422 0.755886 In\n0.500000 0.860117 0.109437 In\n0.000000 0.139883 0.609437 In\n0.500000 0.701525 0.361342 S\n0.000000 0.298475 0.861342 S\n0.500000 0.434820 0.661912 S\n0.000000 0.565180 0.161912 S\n0.000000 0.770893 0.563579 S\n0.500000 0.229107 0.063579 S\n0.500000 0.059588 0.453745 S\n0.000000 0.940412 0.953745 S\n0.000000 0.028744 0.251338 S\n0.500000 0.971256 0.751338 S\n0.000000 0.402942 0.458426 Br\n0.500000 0.597058 0.958426 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"In",
"S",
"Br"
],
"chemical_system": "Br-In-S",
"density": 4.830963434381517,
"density_atomic": 0.0392991149661786,
"volume": 559.8090445276828,
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"formula_full": "In10 S10 Br2",
"formula_reduced": "In5S5Br",
"formula_anonymous": "AB5C5",
"energy": -90.31547937,
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"updated_at": "2021-11-28T01:34:42.530000Z",
"spacegroup": 31
},
{
"id": "mp-753005",
"created_at": "2022-09-04T14:39:42.661001Z",
"structure_string": "Li4 Mn4 F14\n1.0\n4.395305 3.183945 0.000000\n-4.395305 3.183945 0.000000\n0.000000 1.714324 9.671568\nLi Mn F\n4 4 14\ndirect\n0.812566 0.750406 0.706990 Li\n0.750406 0.812566 0.206990 Li\n0.249594 0.187434 0.793010 Li\n0.187434 0.249594 0.293010 Li\n0.697020 0.296069 0.035833 Mn\n0.703931 0.302980 0.464167 Mn\n0.296069 0.697020 0.535833 Mn\n0.302980 0.703931 0.964167 Mn\n0.665174 0.954120 0.571472 F\n0.885819 0.495214 0.613513 F\n0.599199 0.630128 0.873876 F\n0.954120 0.665174 0.071472 F\n0.164259 0.835741 0.750000 F\n0.495214 0.885819 0.113513 F\n0.630128 0.599199 0.373876 F\n0.369872 0.400801 0.626124 F\n0.504786 0.114181 0.886487 F\n0.835741 0.164259 0.250000 F\n0.045880 0.334826 0.928528 F\n0.400801 0.369872 0.126124 F\n0.114181 0.504786 0.386487 F\n0.334826 0.045880 0.428528 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.14994421942192,
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"volume": 270.69576384268163,
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"formula_full": "Li4 Mn4 F14",
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"energy": -134.49712341999998,
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"updated_at": "2021-11-28T01:34:26.726000Z",
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{
"id": "mp-15442",
"created_at": "2022-09-04T14:39:42.670429Z",
"structure_string": "Sm6 Si18 Pt30\n1.0\n8.026793 -13.902813 0.000000\n8.026793 13.902813 0.000000\n0.000000 0.000000 4.009167\nSm Si Pt\n6 18 30\ndirect\n0.609399 0.903245 0.250000 Sm\n0.706154 0.609399 0.750000 Sm\n0.903245 0.293846 0.750000 Sm\n0.096755 0.706154 0.250000 Sm\n0.293846 0.390601 0.250000 Sm\n0.390601 0.096755 0.750000 Sm\n0.448992 0.767187 0.750000 Si\n0.626776 0.060905 0.750000 Si\n0.565871 0.626776 0.250000 Si\n0.060905 0.434129 0.250000 Si\n0.939095 0.565871 0.750000 Si\n0.434129 0.373224 0.750000 Si\n0.681805 0.448992 0.250000 Si\n0.767187 0.318195 0.250000 Si\n0.232813 0.681805 0.750000 Si\n0.318195 0.551008 0.750000 Si\n0.551008 0.232813 0.250000 Si\n0.373224 0.939095 0.250000 Si\n0.750910 0.883028 0.750000 Si\n0.883028 0.132118 0.250000 Si\n0.116972 0.867882 0.750000 Si\n0.132118 0.249090 0.750000 Si\n0.249090 0.116972 0.250000 Si\n0.867882 0.750910 0.250000 Si\n0.588475 0.744613 0.750000 Pt\n0.435401 0.665116 0.250000 Pt\n0.229715 0.564599 0.250000 Pt\n0.665116 0.229715 0.750000 Pt\n0.564599 0.334884 0.750000 Pt\n0.334884 0.770285 0.250000 Pt\n0.149678 0.031563 0.750000 Pt\n0.118115 0.149678 0.250000 Pt\n0.031563 0.881885 0.250000 Pt\n0.968437 0.118115 0.750000 Pt\n0.881885 0.850322 0.750000 Pt\n0.850322 0.968437 0.250000 Pt\n0.843861 0.588475 0.250000 Pt\n0.744613 0.156139 0.250000 Pt\n0.255387 0.843861 0.750000 Pt\n0.156139 0.411525 0.750000 Pt\n0.411525 0.255387 0.250000 Pt\n0.465806 0.923529 0.750000 Pt\n0.542277 0.465806 0.250000 Pt\n0.923529 0.457723 0.250000 Pt\n0.076471 0.542277 0.750000 Pt\n0.457723 0.534194 0.750000 Pt\n0.534194 0.076471 0.250000 Pt\n0.724143 0.764620 0.250000 Pt\n0.959523 0.724143 0.750000 Pt\n0.764620 0.040477 0.750000 Pt\n0.235380 0.959523 0.250000 Pt\n0.040477 0.275857 0.250000 Pt\n0.275857 0.235380 0.750000 Pt\n0.770285 0.435401 0.750000 Pt\n",
"nsites": 54,
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"elements": [
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"density": 13.473174398434617,
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"volume": 894.8059993175996,
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"formula_full": "Sm6 Si18 Pt30",
"formula_reduced": "SmSi3Pt5",
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"updated_at": "2021-11-28T01:34:30.029000Z",
"spacegroup": 176
},
{
"id": "mp-1192675",
"created_at": "2022-09-04T14:39:42.673036Z",
"structure_string": "Hg2 Br12 N8\n1.0\n9.021363 0.000000 0.000000\n0.000000 9.021363 0.000000\n0.000000 0.000000 10.337020\nHg Br N\n2 12 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.738922 Br\n0.000000 0.000000 0.238922 Br\n0.500000 0.500000 0.261078 Br\n0.000000 0.000000 0.761078 Br\n0.362982 0.839485 0.500000 Br\n0.637018 0.160515 0.500000 Br\n0.137018 0.339485 0.000000 Br\n0.862982 0.660515 0.000000 Br\n0.839485 0.637018 0.500000 Br\n0.160515 0.362982 0.500000 Br\n0.339485 0.862982 0.000000 Br\n0.660515 0.137018 0.000000 Br\n0.956129 0.543871 0.750000 N\n0.043871 0.456129 0.750000 N\n0.543871 0.043871 0.250000 N\n0.456129 0.956129 0.250000 N\n0.543871 0.043871 0.750000 N\n0.456129 0.956129 0.750000 N\n0.043871 0.456129 0.250000 N\n0.956129 0.543871 0.250000 N\n",
"nsites": 22,
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"elements": [
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"N"
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"density": 2.905636676701354,
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"volume": 841.2782732348056,
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"formula_full": "Hg2 Br12 N8",
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"formula_anonymous": "AB4C6",
"energy": -89.14491992,
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"updated_at": "2021-11-28T01:34:32.151000Z",
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},
{
"id": "mp-1191800",
"created_at": "2022-09-04T14:39:42.743009Z",
"structure_string": "Rb8 Fe4 S10\n1.0\n7.655850 0.000000 0.000000\n1.391997 8.377127 0.000000\n1.179658 1.977984 10.218902\nRb Fe S\n8 4 10\ndirect\n0.939773 0.893247 0.243959 Rb\n0.060227 0.106753 0.756041 Rb\n0.577698 0.167933 0.914123 Rb\n0.422302 0.832067 0.085877 Rb\n0.409849 0.786214 0.490567 Rb\n0.590151 0.213786 0.509433 Rb\n0.205446 0.576431 0.869658 Rb\n0.794554 0.423569 0.130342 Rb\n0.729071 0.762828 0.779778 Fe\n0.270929 0.237172 0.220222 Fe\n0.909487 0.583397 0.594402 Fe\n0.090513 0.416603 0.405598 Fe\n0.843023 0.803559 0.955437 S\n0.156977 0.196441 0.044563 S\n0.455493 0.900142 0.760708 S\n0.544507 0.099858 0.239292 S\n0.907116 0.841544 0.597907 S\n0.092884 0.158456 0.402093 S\n0.738841 0.495868 0.771540 S\n0.261159 0.504132 0.228460 S\n0.808761 0.543456 0.412821 S\n0.191239 0.456544 0.587179 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Fe",
"S"
],
"chemical_system": "Fe-Rb-S",
"density": 3.1108152135181184,
"density_atomic": 0.03356834509505591,
"volume": 655.3793443704872,
"volume_molar": 17.939939377252667,
"formula_full": "Rb8 Fe4 S10",
"formula_reduced": "Rb4Fe2S5",
"formula_anonymous": "A2B4C5",
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"energy_per_atom": -4.851816906363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.70997194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0016909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.542000Z",
"spacegroup": 2
},
{
"id": "mp-31160",
"created_at": "2022-09-04T14:39:40.994937Z",
"structure_string": "Ca2 Zn2 Sn2\n1.0\n2.352848 -4.075253 0.000000\n2.352848 4.075253 0.000000\n0.000000 0.000000 7.565690\nCa Zn Sn\n2 2 2\ndirect\n0.000000 0.000000 0.246255 Ca\n0.000000 0.000000 0.746255 Ca\n0.333333 0.666667 0.055031 Zn\n0.666667 0.333333 0.555031 Zn\n0.333333 0.666667 0.464514 Sn\n0.666667 0.333333 0.964514 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Sn"
],
"chemical_system": "Ca-Sn-Zn",
"density": 5.131943953353362,
"density_atomic": 0.041354641949096146,
"volume": 145.08649373353205,
"volume_molar": 14.562188127303134,
"formula_full": "Ca2 Zn2 Sn2",
"formula_reduced": "CaZnSn",
"formula_anonymous": "ABC",
"energy": -17.65064967,
"energy_per_atom": -2.941774945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.65064967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006633,
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"updated_at": "2021-11-28T01:34:33.925000Z",
"spacegroup": 186
},
{
"id": "mp-1185238",
"created_at": "2022-09-04T14:39:42.717775Z",
"structure_string": "Li1 Ti1 Pd2\n1.0\n0.000000 3.084280 3.084280\n3.084280 0.000000 3.084280\n3.084280 3.084280 0.000000\nLi Ti Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ti",
"Pd"
],
"chemical_system": "Li-Pd-Ti",
"density": 7.5739373982260165,
"density_atomic": 0.06816612436529702,
"volume": 58.68017343283751,
"volume_molar": 8.834506605843996,
"formula_full": "Li1 Ti1 Pd2",
"formula_reduced": "LiTiPd2",
"formula_anonymous": "ABC2",
"energy": -22.30085451,
"energy_per_atom": -5.5752136275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.30085451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.233000Z",
"spacegroup": 225
}
]
}