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{
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"results": [
{
"id": "mp-569975",
"created_at": "2022-09-04T14:46:35.177611Z",
"structure_string": "Yb6 Co2 Sn12\n1.0\n2.366055 -8.005978 0.000000\n2.366055 8.005978 0.000000\n0.000000 0.000000 13.273337\nYb Co Sn\n6 2 12\ndirect\n0.901813 0.098187 0.097674 Yb\n0.098187 0.901813 0.597674 Yb\n0.901917 0.098083 0.750000 Yb\n0.098187 0.901813 0.902326 Yb\n0.098083 0.901917 0.250000 Yb\n0.901813 0.098187 0.402326 Yb\n0.294887 0.705113 0.250000 Co\n0.705113 0.294887 0.750000 Co\n0.755207 0.244793 0.570654 Sn\n0.426679 0.573321 0.576859 Sn\n0.573321 0.426679 0.423141 Sn\n0.731328 0.268672 0.250000 Sn\n0.268672 0.731328 0.750000 Sn\n0.244793 0.755207 0.070654 Sn\n0.244793 0.755207 0.429346 Sn\n0.573321 0.426679 0.076859 Sn\n0.453744 0.546256 0.250000 Sn\n0.546256 0.453744 0.750000 Sn\n0.755207 0.244793 0.929346 Sn\n0.426679 0.573321 0.923141 Sn\n",
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{
"id": "mp-1016081",
"created_at": "2022-09-04T14:40:39.759175Z",
"structure_string": "Cr16 N32\n1.0\n-2.844385 7.523064 14.099976\n2.844385 -7.523064 14.099976\n2.844385 7.523064 -14.099976\nCr N\n16 32\ndirect\n0.077760 0.216775 0.860985 Cr\n0.144210 0.783225 0.360985 Cr\n0.922240 0.783225 0.139015 Cr\n0.855790 0.216775 0.639015 Cr\n0.724334 0.474334 0.250000 Cr\n0.275666 0.525666 0.750000 Cr\n0.096899 0.557828 0.539071 Cr\n0.481243 0.442172 0.039071 Cr\n0.903101 0.442172 0.460929 Cr\n0.518757 0.557828 0.960929 Cr\n0.793491 0.043491 0.750000 Cr\n0.206509 0.956509 0.250000 Cr\n0.051287 0.105024 0.946262 Cr\n0.341238 0.894976 0.446262 Cr\n0.948713 0.894976 0.053738 Cr\n0.658762 0.105024 0.553738 Cr\n0.950964 0.200964 0.750000 N\n0.049036 0.799036 0.250000 N\n0.923166 0.079427 0.843740 N\n0.264313 0.920573 0.343740 N\n0.076834 0.920573 0.156260 N\n0.735687 0.079427 0.656260 N\n0.759844 0.759241 0.499396 N\n0.240156 0.240759 0.500604 N\n0.240156 0.739552 0.999396 N\n0.759844 0.260448 0.000604 N\n0.130592 0.500000 0.130592 N\n0.130592 0.000000 0.630592 N\n0.869408 0.500000 0.869408 N\n0.869408 0.000000 0.369408 N\n0.087657 0.165263 0.922394 N\n0.257131 0.834737 0.422394 N\n0.912343 0.834737 0.077606 N\n0.742869 0.165263 0.577606 N\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.786325 0.440786 0.345539 N\n0.404753 0.559214 0.845539 N\n0.213675 0.559214 0.654461 N\n0.595247 0.440786 0.154461 N\n0.088389 0.836243 0.751986 N\n0.415743 0.163757 0.752146 N\n0.415743 0.663597 0.251986 N\n0.088389 0.336403 0.252146 N\n0.911611 0.163757 0.248014 N\n0.584257 0.836243 0.247854 N\n0.584257 0.336403 0.748014 N\n0.911611 0.663597 0.747854 N\n",
"nsites": 48,
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"elements": [
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],
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"density": 1.7613640808183884,
"density_atomic": 0.039772211154782744,
"volume": 1206.8728040590179,
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"formula_full": "Cr16 N32",
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"formula_anonymous": "AB2",
"energy": -425.2180935,
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"spacegroup": 74
},
{
"id": "mp-1181279",
"created_at": "2022-09-04T14:39:32.085465Z",
"structure_string": "Ir4 Pt4 N20 Cl20\n1.0\n0.000000 8.267767 0.000000\n0.000000 0.000000 7.838927\n18.621690 0.000000 0.000000\nIr Pt N Cl\n4 4 20 20\ndirect\n0.250000 0.351509 0.610632 Ir\n0.250000 0.148491 0.110632 Ir\n0.750000 0.648491 0.389368 Ir\n0.750000 0.851509 0.889368 Ir\n0.250000 0.929346 0.699843 Pt\n0.250000 0.570654 0.199843 Pt\n0.750000 0.070654 0.300157 Pt\n0.750000 0.429346 0.800157 Pt\n0.250000 0.134763 0.656562 N\n0.250000 0.365237 0.156562 N\n0.750000 0.865237 0.343438 N\n0.750000 0.634763 0.843438 N\n0.075722 0.446185 0.646307 N\n0.424278 0.053815 0.146307 N\n0.575722 0.553815 0.353693 N\n0.924278 0.946185 0.853693 N\n0.924278 0.553815 0.353693 N\n0.575722 0.946185 0.853693 N\n0.424278 0.446185 0.646307 N\n0.075722 0.053815 0.146307 N\n0.093744 0.173128 0.533043 N\n0.406256 0.326872 0.033043 N\n0.593744 0.826872 0.466957 N\n0.906256 0.673128 0.966957 N\n0.906256 0.826872 0.466957 N\n0.593744 0.673128 0.966957 N\n0.406256 0.173128 0.533043 N\n0.093744 0.326872 0.033043 N\n0.975897 0.884165 0.691827 Cl\n0.524103 0.615835 0.191827 Cl\n0.475897 0.115835 0.308173 Cl\n0.024103 0.384165 0.808173 Cl\n0.024103 0.115835 0.308173 Cl\n0.475897 0.384165 0.808173 Cl\n0.524103 0.884165 0.691827 Cl\n0.975897 0.615835 0.191827 Cl\n0.250000 0.101016 0.500285 Cl\n0.250000 0.398984 0.000285 Cl\n0.750000 0.898984 0.499715 Cl\n0.750000 0.601016 0.999715 Cl\n0.250000 0.724907 0.785211 Cl\n0.250000 0.775093 0.285211 Cl\n0.750000 0.275093 0.214789 Cl\n0.750000 0.224907 0.714789 Cl\n0.250000 0.532468 0.509566 Cl\n0.250000 0.967532 0.009566 Cl\n0.750000 0.467532 0.490434 Cl\n0.750000 0.032468 0.990434 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-Ir-N-Pt",
"density": 3.492568017811498,
"density_atomic": 0.03977198763832022,
"volume": 1206.87958662021,
"volume_molar": 15.14166406457816,
"formula_full": "Ir4 Pt4 N20 Cl20",
"formula_reduced": "IrPt(NCl)5",
"formula_anonymous": "ABC5D5",
"energy": -231.61317101,
"energy_per_atom": -4.825274396041666,
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"updated_at": "2021-11-28T01:34:36.212000Z",
"spacegroup": 62
},
{
"id": "mp-558189",
"created_at": "2022-09-04T14:40:41.959724Z",
"structure_string": "Ag3 S1 I1\n1.0\n5.009586 0.000000 0.000000\n0.000000 5.009586 0.000000\n0.000000 0.000000 5.009586\nAg S I\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 I\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.373934116559119,
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"volume": 125.72032925181091,
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"formula_full": "Ag3 S1 I1",
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"total_magnetization": 3.08e-05,
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"updated_at": "2021-11-28T01:35:05.461000Z",
"spacegroup": 221
},
{
"id": "mp-1215531",
"created_at": "2022-09-04T14:42:49.816778Z",
"structure_string": "Zn3 Cd1 Se4\n1.0\n-2.927105 -2.927105 0.000000\n-2.929935 2.929935 -5.863670\n2.929935 -2.929935 -5.863670\nZn Cd Se\n3 1 4\ndirect\n0.000000 0.999816 0.999816 Zn\n0.500000 0.999092 0.500652 Zn\n0.500000 0.500652 0.999092 Zn\n0.000000 0.501139 0.501139 Cd\n0.500000 0.363241 0.363241 Se\n0.000000 0.369821 0.891467 Se\n0.000000 0.891467 0.369821 Se\n0.500000 0.874771 0.874771 Se\n",
"nsites": 8,
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"elements": [
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"Cd",
"Se"
],
"chemical_system": "Cd-Se-Zn",
"density": 5.155139727468973,
"density_atomic": 0.03977078723287568,
"volume": 201.15266899688044,
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"formula_full": "Zn3 Cd1 Se4",
"formula_reduced": "Zn3CdSe4",
"formula_anonymous": "AB3C4",
"energy": -25.96376687,
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"updated_at": "2021-11-28T01:35:57.959000Z",
"spacegroup": 38
},
{
"id": "mp-29679",
"created_at": "2022-09-04T14:41:17.629213Z",
"structure_string": "Hg4 P2 Cl4\n1.0\n4.083185 4.444248 0.000000\n-4.083185 4.444248 0.000000\n0.000000 3.465865 6.928021\nHg P Cl\n4 2 4\ndirect\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.706657 0.706657 0.571626 Hg\n0.293343 0.293343 0.428374 Hg\n0.638141 0.638141 0.915745 P\n0.361859 0.361859 0.084255 P\n0.722616 0.277384 0.500000 Cl\n0.277384 0.722616 0.500000 Cl\n0.107550 0.107550 0.778831 Cl\n0.892450 0.892450 0.221169 Cl\n",
"nsites": 10,
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"P",
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],
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"density": 6.644497465704789,
"density_atomic": 0.03977072114919571,
"volume": 251.44125404430164,
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"formula_full": "Hg4 P2 Cl4",
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"formula_anonymous": "AB2C2",
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{
"id": "mp-1232164",
"created_at": "2022-09-04T14:45:36.603467Z",
"structure_string": "Er2 Mg2 S6\n1.0\n6.007411 3.518859 0.000000\n-6.007411 3.518859 0.000000\n0.000000 2.975056 5.947491\nEr Mg S\n2 2 6\ndirect\n0.197556 0.197556 0.677688 Er\n0.802444 0.802444 0.322312 Er\n0.337899 0.662101 0.000000 Mg\n0.662101 0.337899 0.000000 Mg\n0.114466 0.777448 0.800393 S\n0.885534 0.222552 0.199607 S\n0.222552 0.885534 0.199607 S\n0.777448 0.114466 0.800393 S\n0.467669 0.467669 0.256961 S\n0.532331 0.532331 0.743039 S\n",
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"formula_full": "Er2 Mg2 S6",
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{
"id": "mp-11498",
"created_at": "2022-09-04T14:43:09.921725Z",
"structure_string": "Mg1 Tl1\n1.0\n3.691257 0.000000 0.000000\n0.000000 3.691257 0.000000\n0.000000 0.000000 3.691257\nMg Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 2,
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"density": 7.5504040486949515,
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"volume": 50.29477280622854,
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"formula_full": "Mg1 Tl1",
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"updated_at": "2021-11-28T01:36:02.539000Z",
"spacegroup": 221
},
{
"id": "mp-1223464",
"created_at": "2022-09-04T14:46:08.258312Z",
"structure_string": "K1 Cr1 Sn1 S4\n1.0\n-1.841878 -3.190226 0.000000\n-1.821529 1.051661 7.613433\n-5.437563 3.139379 0.007731\nK Cr Sn S\n1 1 1 4\ndirect\n0.500000 0.495706 0.658789 K\n0.500000 0.004233 0.501087 Cr\n0.000000 0.996306 0.002234 Sn\n0.000000 0.827188 0.413078 S\n0.500000 0.814428 0.877244 S\n0.000000 0.177591 0.594061 S\n0.500000 0.183668 0.120467 S\n",
"nsites": 7,
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"elements": [
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"density": 3.188975967264927,
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"volume": 176.03429721301902,
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"formula_full": "K1 Cr1 Sn1 S4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 6
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{
"id": "mp-22369",
"created_at": "2022-09-04T14:39:39.181579Z",
"structure_string": "Fe2 Sb12 Pb8 S28\n1.0\n19.483874 0.000000 0.000000\n0.000000 4.043943 0.000000\n0.000000 0.621493 15.958818\nFe Sb Pb S\n2 12 8 28\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.440129 0.592502 0.317145 Sb\n0.446291 0.373484 0.896137 Sb\n0.946291 0.626516 0.603863 Sb\n0.940129 0.407498 0.182855 Sb\n0.059871 0.592502 0.817145 Sb\n0.053709 0.373484 0.396137 Sb\n0.559871 0.407498 0.682855 Sb\n0.553709 0.626516 0.103863 Sb\n0.660522 0.627787 0.872478 Sb\n0.160522 0.372213 0.627522 Sb\n0.339478 0.372213 0.127522 Sb\n0.839478 0.627787 0.372478 Sb\n0.863160 0.037492 0.817406 Pb\n0.363160 0.962508 0.682594 Pb\n0.136840 0.962508 0.182594 Pb\n0.636840 0.037492 0.317406 Pb\n0.757581 0.064735 0.574959 Pb\n0.257581 0.935265 0.925041 Pb\n0.242419 0.935265 0.425041 Pb\n0.742419 0.064735 0.074959 Pb\n0.798548 0.106802 0.279762 S\n0.507088 0.031727 0.215097 S\n0.007088 0.968273 0.284903 S\n0.492912 0.968273 0.784903 S\n0.992912 0.031727 0.715097 S\n0.895771 0.062769 0.499917 S\n0.395771 0.937231 0.000083 S\n0.104229 0.937231 0.500083 S\n0.604229 0.062769 0.999917 S\n0.729987 0.584046 0.449963 S\n0.600636 0.984471 0.582214 S\n0.100636 0.015529 0.917786 S\n0.399364 0.015529 0.417786 S\n0.899364 0.984471 0.082214 S\n0.955973 0.525560 0.907051 S\n0.455973 0.474440 0.592949 S\n0.044027 0.474440 0.092949 S\n0.544027 0.525560 0.407051 S\n0.838154 0.557573 0.684264 S\n0.338154 0.442427 0.815736 S\n0.161846 0.442427 0.315736 S\n0.661846 0.557573 0.184264 S\n0.701452 0.106802 0.779762 S\n0.201452 0.893198 0.720238 S\n0.298548 0.893198 0.220238 S\n0.270013 0.415954 0.550037 S\n0.770013 0.584046 0.949963 S\n0.229987 0.415954 0.050037 S\n",
"nsites": 50,
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"formula_full": "Fe2 Sb12 Pb8 S28",
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000468,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.609000Z",
"spacegroup": 14
},
{
"id": "mp-1196166",
"created_at": "2022-09-04T14:47:25.673686Z",
"structure_string": "Cu4 P16 S12 Br4\n1.0\n6.523969 0.000000 0.000000\n-2.736525 8.996093 0.000000\n-2.189534 -2.833351 15.426113\nCu P S Br\n4 16 12 4\ndirect\n0.999852 0.108042 0.792873 Cu\n0.000148 0.891958 0.207127 Cu\n0.648604 0.341225 0.917274 Cu\n0.351396 0.658775 0.082726 Cu\n0.140523 0.358918 0.507404 P\n0.859477 0.641082 0.492596 P\n0.461133 0.341840 0.684586 P\n0.538867 0.658160 0.315414 P\n0.347510 0.115906 0.592991 P\n0.652490 0.884094 0.407009 P\n0.121365 0.184254 0.673694 P\n0.878635 0.815746 0.326306 P\n0.986527 0.116270 0.176059 P\n0.013473 0.883730 0.823941 P\n0.808502 0.315530 0.049704 P\n0.191498 0.684470 0.950296 P\n0.147884 0.445407 0.119980 P\n0.852116 0.554593 0.880020 P\n0.864404 0.433337 0.190745 P\n0.135596 0.566663 0.809255 P\n0.408986 0.493849 0.604693 S\n0.591014 0.506151 0.395307 S\n0.251333 0.171654 0.473217 S\n0.748667 0.828346 0.526783 S\n0.925195 0.266462 0.589172 S\n0.074805 0.733538 0.410828 S\n0.781819 0.090834 0.055856 S\n0.218181 0.909166 0.944144 S\n0.274793 0.278347 0.158727 S\n0.725207 0.721653 0.841273 S\n0.866394 0.256220 0.258484 S\n0.133606 0.743780 0.741516 S\n0.635657 0.119369 0.808135 Br\n0.364343 0.880631 0.191865 Br\n0.256096 0.303080 0.914433 Br\n0.743904 0.696920 0.085567 Br\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cu",
"P",
"S",
"Br"
],
"chemical_system": "Br-Cu-P-S",
"density": 2.6670982564765096,
"density_atomic": 0.03976309375995465,
"volume": 905.3621485623823,
"volume_molar": 15.14505082616305,
"formula_full": "Cu4 P16 S12 Br4",
"formula_reduced": "CuP4S3Br",
"formula_anonymous": "ABC3D4",
"energy": -175.28089125,
"energy_per_atom": -4.8689136458333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.10889125,
"band_gap": 1.9335,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.020000Z",
"spacegroup": 2
},
{
"id": "mp-1021450",
"created_at": "2022-09-04T14:41:06.503196Z",
"structure_string": "K2 Mg12 C2\n1.0\n3.111596 0.000000 0.000000\n0.000000 8.615199 0.000000\n0.000000 0.000000 15.010564\nK Mg C\n2 12 2\ndirect\n0.500000 0.000000 0.180092 K\n0.500000 0.500000 0.680092 K\n0.500000 0.322003 0.424364 Mg\n0.500000 0.677997 0.424364 Mg\n0.000000 0.657728 0.084437 Mg\n0.000000 0.342272 0.084437 Mg\n0.000000 0.000000 0.396546 Mg\n0.000000 0.500000 0.257701 Mg\n0.500000 0.822003 0.924364 Mg\n0.500000 0.177997 0.924364 Mg\n0.000000 0.157728 0.584437 Mg\n0.000000 0.842272 0.584437 Mg\n0.000000 0.500000 0.896546 Mg\n0.000000 0.000000 0.757701 Mg\n0.500000 0.500000 0.148054 C\n0.500000 0.000000 0.648054 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"C"
],
"chemical_system": "C-K-Mg",
"density": 1.6254188534871827,
"density_atomic": 0.03976257067636306,
"volume": 402.38847056010974,
"volume_molar": 15.145250061963106,
"formula_full": "K2 Mg12 C2",
"formula_reduced": "KMg6C",
"formula_anonymous": "ABC6",
"energy": -33.67653997,
"energy_per_atom": -2.104783748125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.67653997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0333035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.316000Z",
"spacegroup": 38
}
]
}