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{
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"results": [
{
"id": "mp-601716",
"created_at": "2022-09-04T14:42:54.984437Z",
"structure_string": "Fe4 Bi4 Sb4 S16\n1.0\n3.652695 0.000000 0.000000\n0.000000 11.587656 0.000000\n0.000000 0.000000 13.842758\nFe Bi Sb S\n4 4 4 16\ndirect\n0.250000 0.830022 0.835980 Fe\n0.750000 0.169978 0.164020 Fe\n0.250000 0.330022 0.664020 Fe\n0.750000 0.669978 0.335980 Fe\n0.750000 0.034960 0.610990 Bi\n0.250000 0.465040 0.110990 Bi\n0.250000 0.965040 0.389010 Bi\n0.750000 0.534960 0.889010 Bi\n0.250000 0.147512 0.930443 Sb\n0.750000 0.852488 0.069557 Sb\n0.250000 0.647512 0.569557 Sb\n0.750000 0.352488 0.430443 Sb\n0.750000 0.437554 0.603419 S\n0.250000 0.562446 0.396581 S\n0.250000 0.737106 0.980389 S\n0.250000 0.062446 0.103419 S\n0.750000 0.220858 0.719706 S\n0.750000 0.101296 0.311710 S\n0.750000 0.262894 0.019611 S\n0.750000 0.601296 0.188290 S\n0.250000 0.237106 0.519611 S\n0.750000 0.762894 0.480389 S\n0.250000 0.779142 0.280294 S\n0.250000 0.898704 0.688290 S\n0.750000 0.720858 0.780294 S\n0.750000 0.937554 0.896581 S\n0.250000 0.398704 0.811710 S\n0.250000 0.279142 0.219706 S\n",
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"formula_full": "Fe4 Bi4 Sb4 S16",
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"spacegroup": 62
},
{
"id": "mp-1180935",
"created_at": "2022-09-04T14:42:55.028369Z",
"structure_string": "La2 N6 O26\n1.0\n10.449143 0.000000 0.000000\n0.000000 6.721017 0.000000\n0.000000 0.400607 7.354605\nLa N O\n2 6 26\ndirect\n0.250000 0.788923 0.410712 La\n0.750000 0.211077 0.589288 La\n0.250000 0.242184 0.480226 N\n0.750000 0.757816 0.519774 N\n0.496487 0.716065 0.191822 N\n0.996487 0.283935 0.808178 N\n0.503513 0.283935 0.808178 N\n0.003513 0.716065 0.191822 N\n0.354062 0.149381 0.460128 O\n0.854062 0.850619 0.539872 O\n0.645938 0.850619 0.539872 O\n0.145938 0.149381 0.460128 O\n0.250000 0.420327 0.523367 O\n0.750000 0.579673 0.476633 O\n0.460773 0.893408 0.223263 O\n0.960773 0.106592 0.776737 O\n0.539227 0.106592 0.776737 O\n0.039227 0.893408 0.223263 O\n0.594665 0.681774 0.107963 O\n0.094665 0.318226 0.892037 O\n0.405335 0.318226 0.892037 O\n0.905335 0.681774 0.107963 O\n0.422245 0.576078 0.254925 O\n0.922245 0.423922 0.745075 O\n0.577755 0.423922 0.745075 O\n0.077755 0.576078 0.254925 O\n0.250000 0.919325 0.985653 O\n0.750000 0.080675 0.014347 O\n0.250000 0.768794 0.896985 O\n0.750000 0.231206 0.103015 O\n0.348349 0.784114 0.716999 O\n0.848349 0.215886 0.283001 O\n0.651651 0.215886 0.283001 O\n0.151651 0.784114 0.716999 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "La-N-O",
"density": 2.500701535548031,
"density_atomic": 0.06582697495858447,
"volume": 516.5055818134033,
"volume_molar": 9.148439167664737,
"formula_full": "La2 N6 O26",
"formula_reduced": "LaN3O13",
"formula_anonymous": "AB3C13",
"energy": -207.86161527,
"energy_per_atom": -6.113576919705882,
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"updated_at": "2021-11-28T01:36:00.064000Z",
"spacegroup": 11
},
{
"id": "mp-1197952",
"created_at": "2022-09-04T14:42:55.029577Z",
"structure_string": "Tb40 Ir8 Br72\n1.0\n13.056371 -0.000000 0.000000\n0.000000 13.056371 0.000000\n-6.528186 -6.528186 23.173487\nTb Ir Br\n40 8 72\ndirect\n0.352783 0.506820 0.421881 Tb\n0.069098 0.415060 0.421881 Tb\n0.006820 0.569098 0.921881 Tb\n0.915060 0.852783 0.921881 Tb\n0.647217 0.493180 0.578119 Tb\n0.930902 0.584940 0.578119 Tb\n0.993180 0.430902 0.078119 Tb\n0.084940 0.147217 0.078119 Tb\n0.477336 0.359137 0.310800 Tb\n0.833463 0.451662 0.310800 Tb\n0.859137 0.333463 0.810800 Tb\n0.951662 0.977336 0.810800 Tb\n0.522664 0.640863 0.689200 Tb\n0.166537 0.548338 0.689200 Tb\n0.140863 0.666537 0.189200 Tb\n0.048338 0.022664 0.189200 Tb\n0.390545 0.628089 0.307488 Tb\n0.916944 0.179400 0.307488 Tb\n0.128089 0.416944 0.807488 Tb\n0.679400 0.890545 0.807488 Tb\n0.609455 0.371911 0.692512 Tb\n0.083056 0.820600 0.692512 Tb\n0.871911 0.583056 0.192512 Tb\n0.320600 0.109455 0.192512 Tb\n0.108140 0.570171 0.317299 Tb\n0.209159 0.247128 0.317299 Tb\n0.070171 0.709159 0.817299 Tb\n0.747128 0.608140 0.817299 Tb\n0.891860 0.429829 0.682701 Tb\n0.790841 0.752872 0.682701 Tb\n0.929829 0.290841 0.182701 Tb\n0.252872 0.391860 0.182701 Tb\n0.564236 0.917253 0.432555 Tb\n0.868319 0.015301 0.432555 Tb\n0.417253 0.368319 0.932555 Tb\n0.515301 0.064236 0.932555 Tb\n0.435764 0.082747 0.567445 Tb\n0.131681 0.984699 0.567445 Tb\n0.582747 0.631681 0.067445 Tb\n0.484699 0.935764 0.067445 Tb\n0.283676 0.443342 0.304555 Ir\n0.020879 0.361213 0.304555 Ir\n0.943342 0.520879 0.804555 Ir\n0.861213 0.783676 0.804555 Ir\n0.716324 0.556658 0.695445 Ir\n0.979121 0.638787 0.695445 Ir\n0.056658 0.479121 0.195445 Ir\n0.138787 0.216324 0.195445 Ir\n0.272570 0.325289 0.450739 Br\n0.178169 0.625450 0.450739 Br\n0.825289 0.678169 0.950739 Br\n0.125450 0.772570 0.950739 Br\n0.727430 0.674711 0.549261 Br\n0.821831 0.374550 0.549261 Br\n0.174711 0.321831 0.049261 Br\n0.874550 0.227430 0.049261 Br\n0.459145 0.281191 0.187576 Br\n0.728431 0.406384 0.187576 Br\n0.781192 0.228431 0.687576 Br\n0.906384 0.959145 0.687576 Br\n0.540855 0.718808 0.812424 Br\n0.271569 0.593616 0.812424 Br\n0.218808 0.771569 0.312424 Br\n0.093616 0.040855 0.312424 Br\n0.354541 0.607601 0.185085 Br\n0.830544 0.077484 0.185085 Br\n0.107601 0.330544 0.685085 Br\n0.577484 0.854541 0.685085 Br\n0.645459 0.392399 0.814915 Br\n0.169456 0.922516 0.814915 Br\n0.892399 0.669456 0.314915 Br\n0.422516 0.145459 0.314915 Br\n0.553896 0.414906 0.437408 Br\n0.883512 0.522502 0.437408 Br\n0.914906 0.383512 0.937408 Br\n0.022502 0.053896 0.937408 Br\n0.446104 0.585094 0.562592 Br\n0.116488 0.477498 0.562592 Br\n0.085094 0.616488 0.062592 Br\n0.977498 0.946104 0.062592 Br\n0.600863 0.543831 0.315092 Br\n0.714229 0.271261 0.315092 Br\n0.043831 0.214229 0.815092 Br\n0.771261 0.100863 0.815092 Br\n0.399137 0.456169 0.684908 Br\n0.285771 0.728739 0.684908 Br\n0.956169 0.785771 0.184908 Br\n0.228739 0.899137 0.184908 Br\n0.462448 0.715934 0.433403 Br\n0.970954 0.217469 0.433403 Br\n0.215934 0.470954 0.933403 Br\n0.717469 0.962448 0.933403 Br\n0.537552 0.284066 0.566597 Br\n0.029046 0.782531 0.566597 Br\n0.784066 0.529046 0.066597 Br\n0.282531 0.037552 0.066597 Br\n0.504848 0.836243 0.315432 Br\n0.810584 0.979188 0.315432 Br\n0.336243 0.310584 0.815432 Br\n0.479188 0.004848 0.815432 Br\n0.495152 0.163757 0.684568 Br\n0.189416 0.020812 0.684568 Br\n0.663757 0.689416 0.184568 Br\n0.520812 0.995152 0.184568 Br\n0.673483 0.106685 0.438372 Br\n0.764888 0.831687 0.438372 Br\n0.606685 0.264888 0.938372 Br\n0.331687 0.173483 0.938372 Br\n0.326517 0.893315 0.561628 Br\n0.235112 0.168313 0.561628 Br\n0.393315 0.735112 0.061628 Br\n0.668313 0.826517 0.061628 Br\n0.382977 0.028103 0.443700 Br\n0.060723 0.915597 0.443700 Br\n0.528103 0.560723 0.943700 Br\n0.415597 0.882977 0.943700 Br\n0.617023 0.971897 0.556300 Br\n0.939277 0.084403 0.556300 Br\n0.471897 0.439277 0.056300 Br\n0.584403 0.117023 0.056300 Br\n",
"nsites": 120,
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"elements": [
"Tb",
"Ir",
"Br"
],
"chemical_system": "Br-Ir-Tb",
"density": 5.736891064250034,
"density_atomic": 0.030377000833953994,
"volume": 3950.357069677188,
"volume_molar": 19.824671938214298,
"formula_full": "Tb40 Ir8 Br72",
"formula_reduced": "Tb5IrBr9",
"formula_anonymous": "AB5C9",
"energy": -615.74148886,
"energy_per_atom": -5.131179073833334,
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"energy_uncorrected": -577.29348886,
"band_gap": 0.6820999999999997,
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"total_magnetization": 2.45e-05,
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"updated_at": "2021-11-28T01:35:54.981000Z",
"spacegroup": 88
},
{
"id": "mp-1096996",
"created_at": "2022-09-04T14:42:54.955970Z",
"structure_string": "H24 C4 N4 F4\n1.0\n5.383887 0.000000 0.000000\n0.000000 5.907880 0.000000\n0.000000 0.000000 9.159137\nH C N F\n24 4 4 4\ndirect\n0.250000 0.242988 0.834316 H\n0.750000 0.757012 0.165684 H\n0.250000 0.742988 0.165684 H\n0.750000 0.257012 0.834316 H\n0.411717 0.998890 0.865427 H\n0.588283 0.001110 0.134573 H\n0.911717 0.001110 0.134573 H\n0.088283 0.998890 0.865427 H\n0.088283 0.498890 0.134573 H\n0.911717 0.501110 0.865427 H\n0.588283 0.501110 0.865427 H\n0.411717 0.498890 0.134573 H\n0.250000 0.817340 0.650425 H\n0.750000 0.182660 0.349575 H\n0.250000 0.317340 0.349575 H\n0.750000 0.682660 0.650425 H\n0.083824 0.071454 0.608983 H\n0.916176 0.928546 0.391017 H\n0.583824 0.928546 0.391017 H\n0.416176 0.071454 0.608983 H\n0.416176 0.571454 0.391017 H\n0.583824 0.428546 0.608983 H\n0.916176 0.428546 0.608983 H\n0.083824 0.571454 0.391017 H\n0.250000 0.002055 0.661162 C\n0.750000 0.997945 0.338838 C\n0.250000 0.502055 0.338838 C\n0.750000 0.497945 0.661162 C\n0.250000 0.061355 0.818168 N\n0.750000 0.938645 0.181832 N\n0.250000 0.561355 0.181832 N\n0.750000 0.438645 0.818168 N\n0.250000 0.000561 0.145651 F\n0.750000 0.999439 0.854349 F\n0.250000 0.500561 0.854349 F\n0.750000 0.499439 0.145651 F\n",
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"C",
"N",
"F"
],
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"volume": 291.32795254853113,
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"formula_full": "H24 C4 N4 F4",
"formula_reduced": "H6CNF",
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"spacegroup": 57
},
{
"id": "mp-1039148",
"created_at": "2022-09-04T14:42:54.959017Z",
"structure_string": "Ca1 Mg1\n1.0\n3.966138 0.000000 0.000000\n0.000000 3.966138 0.000000\n0.000000 0.000000 3.966138\nCa Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mg\n",
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"volume": 62.38834479317214,
"volume_molar": 18.785569706394785,
"formula_full": "Ca1 Mg1",
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"updated_at": "2021-11-28T01:36:01.441000Z",
"spacegroup": 221
},
{
"id": "mp-1097644",
"created_at": "2022-09-04T14:42:54.960648Z",
"structure_string": "Mn2 Mo1 Rh1\n1.0\n-5.217053 5.411584 8.832742\n5.217053 -5.411584 8.832742\n5.217053 5.411584 -8.832742\nMn Mo Rh\n2 1 1\ndirect\n0.000000 0.276444 0.276444 Mn\n0.000000 0.723556 0.723556 Mn\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Rh\n",
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"volume": 997.4822798270488,
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"formula_full": "Mn2 Mo1 Rh1",
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"updated_at": "2021-11-28T01:35:53.011000Z",
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{
"id": "mp-1215811",
"created_at": "2022-09-04T14:42:54.969606Z",
"structure_string": "Zr3 Al1 Co8\n1.0\n8.056704 -2.425811 0.000000\n8.056704 2.425811 0.000000\n7.326311 0.000000 4.137656\nZr Al Co\n3 1 8\ndirect\n0.376049 0.376049 0.376049 Zr\n0.994521 0.994521 0.994521 Zr\n0.504372 0.504372 0.504372 Zr\n0.873776 0.873776 0.873776 Al\n0.435793 0.937739 0.435793 Co\n0.936699 0.442723 0.936699 Co\n0.435793 0.435793 0.937739 Co\n0.936699 0.936699 0.442723 Co\n0.188090 0.188090 0.188090 Co\n0.687746 0.687746 0.687746 Co\n0.937739 0.435793 0.435793 Co\n0.442723 0.936699 0.936699 Co\n",
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"Co"
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"formula_full": "Zr3 Al1 Co8",
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"formula_anonymous": "AB3C8",
"energy": -90.10734836,
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},
{
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{
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"structure_string": "K2 Pt1 Se2\n1.0\n-1.906162 3.722647 4.952656\n1.906162 -3.722647 4.952656\n1.906162 3.722647 -4.952656\nK Pt Se\n2 1 2\ndirect\n0.299408 0.799408 0.500000 K\n0.700592 0.200592 0.500000 K\n0.000000 0.000000 0.000000 Pt\n0.780315 0.500000 0.280315 Se\n0.219685 0.500000 0.719685 Se\n",
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{
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"structure_string": "Na2 Sr6 Ce2 P6 O26\n1.0\n4.887171 -8.464828 0.000000\n4.887171 8.464828 0.000000\n0.000000 0.000000 7.182714\nNa Sr Ce P O\n2 6 2 6 26\ndirect\n0.666667 0.333333 0.020527 Na\n0.333333 0.666667 0.979473 Na\n0.768533 0.015546 0.246394 Sr\n0.984454 0.752987 0.246394 Sr\n0.247013 0.231467 0.246394 Sr\n0.231467 0.984454 0.753606 Sr\n0.015546 0.247013 0.753606 Sr\n0.752987 0.768533 0.753606 Sr\n0.666667 0.333333 0.521228 Ce\n0.333333 0.666667 0.478772 Ce\n0.624123 0.031735 0.741865 P\n0.968265 0.592388 0.741865 P\n0.407612 0.375877 0.741865 P\n0.375877 0.968265 0.258135 P\n0.031735 0.407612 0.258135 P\n0.592388 0.624123 0.258135 P\n0.501596 0.853112 0.714796 O\n0.146888 0.648484 0.714796 O\n0.351516 0.498404 0.714796 O\n0.498404 0.146888 0.285204 O\n0.853112 0.351516 0.285204 O\n0.648484 0.501596 0.285204 O\n0.540014 0.129757 0.773980 O\n0.870243 0.410257 0.773980 O\n0.589743 0.459986 0.773980 O\n0.459986 0.870243 0.226020 O\n0.129757 0.589743 0.226020 O\n0.410257 0.540014 0.226020 O\n0.736947 0.049333 0.901543 O\n0.950667 0.687615 0.901543 O\n0.312385 0.263053 0.901543 O\n0.263053 0.950667 0.098457 O\n0.049333 0.312385 0.098457 O\n0.687615 0.736947 0.098457 O\n0.725059 0.107111 0.561758 O\n0.892889 0.617948 0.561758 O\n0.382052 0.274941 0.561758 O\n0.274941 0.892889 0.438242 O\n0.107111 0.382052 0.438242 O\n0.617948 0.725059 0.438242 O\n0.000000 0.000000 0.310423 O\n0.000000 0.000000 0.689577 O\n",
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{
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{
"id": "mp-775961",
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"structure_string": "Li8 Mn2 Sn2 W4 O24\n1.0\n5.429009 -0.014336 -0.009023\n-0.001271 5.836805 -8.476570\n0.581507 6.162099 4.238396\nLi Mn Sn W O\n8 2 2 4 24\ndirect\n0.564089 0.001562 0.296521 Li\n0.564082 0.501538 0.296509 Li\n0.085857 0.248548 0.778266 Li\n0.085796 0.748580 0.778239 Li\n0.551967 0.001481 0.765557 Li\n0.551899 0.501510 0.765532 Li\n0.071239 0.248165 0.293568 Li\n0.071049 0.748192 0.293586 Li\n0.504351 0.248794 0.503509 Mn\n0.504297 0.748775 0.503525 Mn\n0.002396 0.000471 0.002066 Sn\n0.002444 0.500494 0.002086 Sn\n0.000874 0.998522 0.501721 W\n0.503515 0.251898 0.002737 W\n0.503528 0.751920 0.002767 W\n0.000899 0.498537 0.501752 W\n0.791145 0.147950 0.431976 O\n0.791115 0.647936 0.431995 O\n0.976116 0.063998 0.740612 O\n0.976099 0.564022 0.740647 O\n0.178989 0.169748 0.053493 O\n0.179011 0.669861 0.053593 O\n0.291627 0.100918 0.435232 O\n0.291656 0.600916 0.435302 O\n0.321182 0.404243 0.927317 O\n0.321183 0.904242 0.927327 O\n0.478820 0.189502 0.745974 O\n0.478777 0.689559 0.746044 O\n0.491430 0.309850 0.246267 O\n0.491513 0.809823 0.246201 O\n0.661873 0.091380 0.056199 O\n0.661898 0.591369 0.056190 O\n0.685087 0.402347 0.552183 O\n0.685080 0.902340 0.552172 O\n0.805466 0.337717 0.925622 O\n0.805475 0.837729 0.925648 O\n0.987561 0.435784 0.258257 O\n0.987523 0.935798 0.258238 O\n0.189124 0.347049 0.554094 O\n0.188768 0.846933 0.553872 O\n",
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]
}