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{
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"results": [
{
"id": "mp-1111716",
"created_at": "2022-09-04T14:39:46.619929Z",
"structure_string": "Rb2 Sb1 Au1 Br6\n1.0\n0.000000 5.637466 5.637466\n5.637466 0.000000 5.637466\n5.637466 5.637466 0.000000\nRb Sb Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.749601 0.250399 0.250399 Br\n0.250399 0.250399 0.749601 Br\n0.250399 0.749601 0.749601 Br\n0.250399 0.749601 0.250399 Br\n0.749601 0.250399 0.749601 Br\n0.749601 0.749601 0.250399 Br\n",
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"spacegroup": 225
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{
"id": "mp-1183605",
"created_at": "2022-09-04T14:42:54.482855Z",
"structure_string": "Ca2 Pm6\n1.0\n3.722150 -6.446953 0.000000\n3.722150 6.446953 0.000000\n0.000000 0.000000 5.973017\nCa Pm\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.164415 0.328830 0.250000 Pm\n0.671170 0.835585 0.250000 Pm\n0.164415 0.835585 0.250000 Pm\n0.835585 0.671170 0.750000 Pm\n0.328830 0.164415 0.750000 Pm\n0.835585 0.164415 0.750000 Pm\n",
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"density": 5.503917191394702,
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"volume": 286.6633167794044,
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"formula_full": "Ca2 Pm6",
"formula_reduced": "CaPm3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:36:03.897000Z",
"spacegroup": 194
},
{
"id": "mp-1111697",
"created_at": "2022-09-04T14:43:17.420563Z",
"structure_string": "Na3 Y1 Br6\n1.0\n0.000000 5.637489 5.637489\n5.637489 0.000000 5.637489\n5.637489 5.637489 0.000000\nNa Y Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.753572 0.246428 0.246428 Br\n0.246428 0.246428 0.753572 Br\n0.246428 0.753572 0.753572 Br\n0.246428 0.753572 0.246428 Br\n0.753572 0.246428 0.753572 Br\n0.753572 0.753572 0.246428 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Y",
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],
"chemical_system": "Br-Na-Y",
"density": 2.953284757620344,
"density_atomic": 0.02790698261892802,
"volume": 358.3332579000304,
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"formula_full": "Na3 Y1 Br6",
"formula_reduced": "Na3YBr6",
"formula_anonymous": "AB3C6",
"energy": -39.03895252,
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"band_gap": 3.2249,
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"updated_at": "2021-11-28T01:36:11.093000Z",
"spacegroup": 225
},
{
"id": "mp-1112534",
"created_at": "2022-09-04T14:44:12.800696Z",
"structure_string": "Cs2 Na1 Sc1 Br6\n1.0\n0.000000 5.637506 5.637506\n5.637506 0.000000 5.637506\n5.637506 5.637506 0.000000\nCs Na Sc Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.763170 0.236830 0.236830 Br\n0.236830 0.236830 0.763170 Br\n0.236830 0.763170 0.763170 Br\n0.236830 0.763170 0.236830 Br\n0.763170 0.236830 0.763170 Br\n0.763170 0.763170 0.236830 Br\n",
"nsites": 10,
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"elements": [
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"Sc",
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],
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"density_atomic": 0.027906730157676238,
"volume": 358.33649960059273,
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"formula_full": "Cs2 Na1 Sc1 Br6",
"formula_reduced": "Cs2NaScBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.21829951,
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"updated_at": "2021-11-28T01:36:31.162000Z",
"spacegroup": 225
},
{
"id": "mp-1211572",
"created_at": "2022-09-04T14:40:15.805274Z",
"structure_string": "K2 Zr12 C2 I28\n1.0\n7.474886 -8.080172 0.000000\n7.474886 8.080172 0.000000\n0.000000 0.000000 13.054334\nK Zr C I\n2 12 2 28\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.373288 0.373288 0.405720 Zr\n0.626712 0.626712 0.594280 Zr\n0.126712 0.126712 0.905720 Zr\n0.873288 0.873288 0.094280 Zr\n0.958073 0.165030 0.106396 Zr\n0.041927 0.834970 0.893604 Zr\n0.541927 0.334970 0.606396 Zr\n0.665030 0.458073 0.393604 Zr\n0.458073 0.665030 0.393604 Zr\n0.334970 0.541927 0.606396 Zr\n0.834970 0.041927 0.893604 Zr\n0.165030 0.958073 0.106396 Zr\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.111989 0.359265 0.006680 I\n0.888011 0.640735 0.993320 I\n0.388011 0.140735 0.506680 I\n0.859265 0.611989 0.493320 I\n0.611989 0.859265 0.493320 I\n0.140735 0.388011 0.506680 I\n0.640735 0.888011 0.993320 I\n0.359265 0.111989 0.006680 I\n0.750912 0.249088 0.000000 I\n0.249088 0.750912 0.000000 I\n0.749088 0.250912 0.500000 I\n0.250912 0.749088 0.500000 I\n0.896787 0.396787 0.250000 I\n0.103213 0.603213 0.750000 I\n0.603213 0.103213 0.750000 I\n0.396787 0.896787 0.250000 I\n0.150468 0.150468 0.261815 I\n0.849532 0.849532 0.738185 I\n0.349532 0.349532 0.761815 I\n0.650468 0.650468 0.238185 I\n0.290006 0.535786 0.251349 I\n0.709994 0.464214 0.748651 I\n0.209994 0.964214 0.751349 I\n0.035785 0.790006 0.248651 I\n0.790006 0.035786 0.248651 I\n0.964215 0.209994 0.751349 I\n0.464215 0.709994 0.748651 I\n0.535786 0.290006 0.251349 I\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Zr",
"C",
"I"
],
"chemical_system": "C-I-K-Zr",
"density": 5.002118163580349,
"density_atomic": 0.027902478462633763,
"volume": 1576.9208480502405,
"volume_molar": 21.582816623493457,
"formula_full": "K2 Zr12 C2 I28",
"formula_reduced": "KZr6CI14",
"formula_anonymous": "ABC6D14",
"energy": -221.35666278,
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"updated_at": "2021-11-28T01:34:51.830000Z",
"spacegroup": 64
},
{
"id": "mp-568791",
"created_at": "2022-09-04T14:39:11.246433Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n2.218977 4.022544 0.000000\n-2.218977 4.022544 0.000000\n0.000000 2.937134 12.047172\nCa Si Br\n3 1 2\ndirect\n0.819816 0.819816 0.508769 Ca\n0.284545 0.284545 0.121356 Ca\n0.706249 0.706249 0.910367 Ca\n0.995139 0.995139 0.015705 Si\n0.444499 0.444499 0.632037 Br\n0.194753 0.194753 0.387766 Br\n",
"nsites": 6,
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"elements": [
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"Si",
"Br"
],
"chemical_system": "Br-Ca-Si",
"density": 2.3790898667141933,
"density_atomic": 0.02789860832868282,
"volume": 215.06449100657628,
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"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
"energy": -22.17140001,
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"updated_at": "2021-11-28T01:34:36.715000Z",
"spacegroup": 8
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{
"id": "mp-2232",
"created_at": "2022-09-04T14:45:40.320343Z",
"structure_string": "C2 S4\n1.0\n2.994314 -3.645788 0.000000\n2.994314 3.645788 0.000000\n0.000000 0.000000 9.851257\nC S\n2 4\ndirect\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.181521 0.181521 0.113133 S\n0.318479 0.318479 0.613133 S\n0.681521 0.681521 0.386867 S\n0.818479 0.818479 0.886867 S\n",
"nsites": 6,
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],
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"density": 1.1756703390545102,
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"formula_full": "C2 S4",
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"updated_at": "2021-11-28T01:37:06.231000Z",
"spacegroup": 64
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{
"id": "mp-560635",
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"structure_string": "Cs8 Mo4 S16\n1.0\n7.395711 0.000000 0.000000\n0.000000 10.326300 0.000000\n0.000000 0.000000 13.144506\nCs Mo S\n8 4 16\ndirect\n0.750000 0.843857 0.601268 Cs\n0.250000 0.656143 0.101268 Cs\n0.250000 0.466165 0.668918 Cs\n0.750000 0.343857 0.898732 Cs\n0.750000 0.033835 0.168918 Cs\n0.250000 0.156143 0.398732 Cs\n0.250000 0.966165 0.831082 Cs\n0.750000 0.533835 0.331082 Cs\n0.750000 0.252685 0.578922 Mo\n0.250000 0.247315 0.078922 Mo\n0.250000 0.747315 0.421078 Mo\n0.750000 0.752685 0.921078 Mo\n0.507880 0.666823 0.851206 S\n0.492120 0.333177 0.148794 S\n0.750000 0.963969 0.895737 S\n0.492120 0.833177 0.351206 S\n0.750000 0.209114 0.414710 S\n0.250000 0.790886 0.585290 S\n0.250000 0.290886 0.914710 S\n0.507880 0.166823 0.648794 S\n0.007880 0.333177 0.148794 S\n0.250000 0.036031 0.104263 S\n0.750000 0.463969 0.604263 S\n0.992120 0.666823 0.851206 S\n0.750000 0.709114 0.085290 S\n0.992120 0.166823 0.648794 S\n0.007880 0.833177 0.351206 S\n0.250000 0.536031 0.395737 S\n",
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"updated_at": "2021-11-28T01:35:34.987000Z",
"spacegroup": 62
},
{
"id": "mp-1184319",
"created_at": "2022-09-04T14:48:27.849681Z",
"structure_string": "Eu3 Zr1\n1.0\n5.234367 0.000000 0.000000\n0.000000 5.234367 0.000000\n0.000000 0.000000 5.234367\nEu Zr\n3 1\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Zr\n",
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"volume": 143.41431664529208,
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"updated_at": "2021-11-28T01:39:48.430000Z",
"spacegroup": 221
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{
"id": "mp-7447",
"created_at": "2022-09-04T14:45:16.532988Z",
"structure_string": "Rb4 Se6\n1.0\n3.941446 -5.620924 0.000000\n3.941446 5.620924 0.000000\n0.000000 0.000000 8.091804\nRb Se\n4 6\ndirect\n0.585789 0.414211 0.174561 Rb\n0.414211 0.585789 0.674561 Rb\n0.098543 0.901457 0.452525 Rb\n0.901457 0.098543 0.952525 Rb\n0.081707 0.403576 0.326371 Se\n0.918293 0.596424 0.826371 Se\n0.596424 0.918293 0.326371 Se\n0.403576 0.081707 0.826371 Se\n0.206606 0.793394 0.997172 Se\n0.793394 0.206606 0.497172 Se\n",
"nsites": 10,
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"volume": 358.540850655408,
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"energy": -35.69943646,
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"spacegroup": 36
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{
"id": "mp-28662",
"created_at": "2022-09-04T14:46:28.441961Z",
"structure_string": "Tl16 Sn8 Te24\n1.0\n8.638828 0.000000 0.000000\n0.000000 8.796861 0.000000\n0.000000 0.000000 22.646730\nTl Sn Te\n16 8 24\ndirect\n0.700627 0.988430 0.331674 Tl\n0.200627 0.511570 0.168326 Tl\n0.799373 0.488430 0.668326 Tl\n0.299373 0.011570 0.831674 Tl\n0.299373 0.011570 0.668326 Tl\n0.799373 0.488430 0.831674 Tl\n0.200627 0.511570 0.331674 Tl\n0.700627 0.988430 0.168326 Tl\n0.736474 0.033770 0.489858 Tl\n0.236474 0.466230 0.010142 Tl\n0.763526 0.533770 0.510142 Tl\n0.263526 0.966230 0.989858 Tl\n0.263526 0.966230 0.510142 Tl\n0.763526 0.533770 0.989858 Tl\n0.236474 0.466230 0.489858 Tl\n0.736474 0.033770 0.010142 Tl\n0.803193 0.994537 0.665171 Sn\n0.803193 0.994537 0.834829 Sn\n0.303193 0.505463 0.665171 Sn\n0.696807 0.494537 0.165171 Sn\n0.196807 0.005463 0.334829 Sn\n0.196807 0.005463 0.165171 Sn\n0.696807 0.494537 0.334829 Sn\n0.303193 0.505463 0.834829 Sn\n0.902335 0.309773 0.396980 Te\n0.402335 0.190227 0.103020 Te\n0.597665 0.809773 0.603020 Te\n0.097665 0.690227 0.896980 Te\n0.097665 0.690227 0.603020 Te\n0.597665 0.809773 0.896980 Te\n0.402335 0.190227 0.396980 Te\n0.902335 0.309773 0.103020 Te\n0.979767 0.179326 0.909676 Te\n0.979767 0.179326 0.590324 Te\n0.479767 0.320674 0.909676 Te\n0.520233 0.679326 0.409676 Te\n0.020233 0.820674 0.090324 Te\n0.020233 0.820674 0.409676 Te\n0.520233 0.679326 0.090324 Te\n0.479767 0.320674 0.590324 Te\n0.632794 0.170465 0.750000 Te\n0.132794 0.329535 0.750000 Te\n0.867206 0.670465 0.250000 Te\n0.367206 0.829535 0.250000 Te\n0.022161 0.174536 0.250000 Te\n0.522161 0.325464 0.250000 Te\n0.477839 0.674536 0.750000 Te\n0.977839 0.825464 0.750000 Te\n",
"nsites": 48,
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],
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"volume": 1721.0284883022475,
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"formula_full": "Tl16 Sn8 Te24",
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"energy": -167.98918232,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.86118232,
"band_gap": 0.5590999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0627764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.001000Z",
"spacegroup": 62
},
{
"id": "mp-662556",
"created_at": "2022-09-04T14:40:05.653695Z",
"structure_string": "Re4 Te8 Br16\n1.0\n-5.848787 5.848787 7.336956\n5.848787 -5.848787 7.336956\n5.848787 5.848787 -7.336956\nRe Te Br\n4 8 16\ndirect\n0.204343 0.854960 0.416776 Re\n0.145040 0.561816 0.349383 Re\n0.438184 0.787567 0.583224 Re\n0.212433 0.795657 0.650617 Re\n0.652116 0.680012 0.580384 Te\n0.403221 0.031288 0.732140 Te\n0.319988 0.900372 0.972104 Te\n0.299148 0.671081 0.267860 Te\n0.099628 0.071732 0.419616 Te\n0.968712 0.700852 0.371932 Te\n0.928268 0.347884 0.027896 Te\n0.328919 0.596779 0.628068 Te\n0.694575 0.408243 0.946076 Br\n0.118345 0.992612 0.788407 Br\n0.944061 0.354487 0.301419 Br\n0.591757 0.537833 0.286331 Br\n0.547213 0.142679 0.157868 Br\n0.610655 0.452787 0.595465 Br\n0.007388 0.795795 0.125734 Br\n0.053068 0.642642 0.698581 Br\n0.462167 0.748499 0.053924 Br\n0.645513 0.946932 0.589574 Br\n0.204205 0.329939 0.211593 Br\n0.357358 0.055939 0.410426 Br\n0.670061 0.881655 0.874266 Br\n0.251501 0.305425 0.713669 Br\n0.857321 0.015189 0.404535 Br\n0.984811 0.389345 0.842132 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Re",
"Te",
"Br"
],
"chemical_system": "Br-Re-Te",
"density": 5.034998599502369,
"density_atomic": 0.027890128435223656,
"volume": 1003.939442768488,
"volume_molar": 21.59237371024214,
"formula_full": "Re4 Te8 Br16",
"formula_reduced": "Re(TeBr2)2",
"formula_anonymous": "AB2C4",
"energy": -123.23728522,
"energy_per_atom": -4.401331615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.31728522,
"band_gap": 1.9379,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.950000Z",
"spacegroup": 82
}
]
}