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{
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"results": [
{
"id": "mp-866660",
"created_at": "2022-09-04T14:48:10.004236Z",
"structure_string": "K6 P4 Au2 Se16\n1.0\n6.383536 3.614590 0.000000\n-6.383536 3.614590 0.000000\n0.000000 2.089792 18.794061\nK P Au Se\n6 4 2 16\ndirect\n0.499266 0.361262 0.105649 K\n0.361262 0.499266 0.605649 K\n0.893625 0.679907 0.754265 K\n0.679907 0.893625 0.254265 K\n0.580465 0.032763 0.898287 K\n0.032763 0.580465 0.398287 K\n0.305061 0.432387 0.876346 P\n0.432387 0.305061 0.376346 P\n0.215861 0.680058 0.124402 P\n0.680058 0.215861 0.624402 P\n0.047180 0.950879 0.999289 Au\n0.950879 0.047180 0.499289 Au\n0.492147 0.175151 0.723692 Se\n0.175151 0.492147 0.223692 Se\n0.077890 0.074059 0.873446 Se\n0.074059 0.077890 0.373446 Se\n0.345976 0.634548 0.780509 Se\n0.634548 0.345976 0.280509 Se\n0.601553 0.510404 0.920948 Se\n0.510404 0.601553 0.420948 Se\n0.102740 0.541809 0.939324 Se\n0.541809 0.102740 0.439324 Se\n0.049694 0.387401 0.058455 Se\n0.387401 0.049694 0.558455 Se\n0.544881 0.913501 0.083978 Se\n0.913501 0.544881 0.583978 Se\n0.003484 0.822832 0.125110 Se\n0.822832 0.003484 0.625110 Se\n",
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"Se"
],
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"volume": 867.3032672999187,
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"formula_full": "K6 P4 Au2 Se16",
"formula_reduced": "K3P2AuSe8",
"formula_anonymous": "AB2C3D8",
"energy": -114.07958531,
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"spacegroup": 9
},
{
"id": "mp-1110613",
"created_at": "2022-09-04T14:48:06.358751Z",
"structure_string": "Rb2 Ag1 As1 F6\n1.0\n0.000000 4.521419 4.521419\n4.521419 0.000000 4.521419\n4.521419 4.521419 0.000000\nRb Ag As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.771138 0.228862 0.228862 F\n0.228862 0.228862 0.771138 F\n0.228862 0.771138 0.771138 F\n0.228862 0.771138 0.228862 F\n0.771138 0.228862 0.771138 F\n0.771138 0.771138 0.228862 F\n",
"nsites": 10,
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"elements": [
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"Ag",
"As",
"F"
],
"chemical_system": "Ag-As-F-Rb",
"density": 4.201234235320557,
"density_atomic": 0.05409358183105611,
"volume": 184.86481503908877,
"volume_molar": 11.132819377367575,
"formula_full": "Rb2 Ag1 As1 F6",
"formula_reduced": "Rb2AgAsF6",
"formula_anonymous": "ABC2D6",
"energy": -45.25112324,
"energy_per_atom": -4.525112324,
"energy_above_hull": null,
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"energy_uncorrected": -42.47912323999999,
"band_gap": 2.3267,
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"is_magnetic": false,
"total_magnetization": 0.0007799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.731000Z",
"spacegroup": 225
},
{
"id": "mp-1246789",
"created_at": "2022-09-04T14:48:06.611759Z",
"structure_string": "Mg2 Fe3 W1 S8\n1.0\n6.254181 -0.005314 3.604291\n2.079688 5.873626 3.604465\n-0.007107 -0.004870 7.220911\nMg Fe W S\n2 3 1 8\ndirect\n0.870443 0.887849 0.870644 Mg\n0.129553 0.112154 0.129359 Mg\n0.499999 0.500019 0.499967 Fe\n0.500034 0.500002 0.000004 Fe\n0.999997 0.499984 0.500015 Fe\n0.500001 0.999994 0.500006 W\n0.737191 0.747716 0.737067 S\n0.262677 0.252863 0.721815 S\n0.265582 0.703465 0.265652 S\n0.721729 0.252575 0.262938 S\n0.734403 0.296534 0.734337 S\n0.278267 0.747419 0.737051 S\n0.262802 0.252284 0.262953 S\n0.737326 0.747137 0.278191 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"W",
"S"
],
"chemical_system": "Fe-Mg-S-W",
"density": 4.105078822144527,
"density_atomic": 0.05271842180783015,
"volume": 265.5618191878538,
"volume_molar": 11.423218968792318,
"formula_full": "Mg2 Fe3 W1 S8",
"formula_reduced": "Mg2Fe3WS8",
"formula_anonymous": "AB2C3D8",
"energy": -85.69855866,
"energy_per_atom": -6.121325618571428,
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"band_gap": 0.0,
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"total_magnetization": 10.6525795,
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"updated_at": "2021-11-28T01:38:28.640000Z",
"spacegroup": 166
},
{
"id": "mp-1113243",
"created_at": "2022-09-04T14:48:10.009385Z",
"structure_string": "Cs2 Ag1 Mo1 Br6\n1.0\n0.000000 5.527680 5.527680\n5.527680 0.000000 5.527680\n5.527680 5.527680 0.000000\nCs Ag Mo 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 Ag\n0.000000 0.000000 0.000000 Mo\n0.761694 0.238306 0.238306 Br\n0.238306 0.238306 0.761694 Br\n0.238306 0.761694 0.761694 Br\n0.238306 0.761694 0.238306 Br\n0.761694 0.238306 0.761694 Br\n0.761694 0.761694 0.238306 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"Mo",
"Br"
],
"chemical_system": "Ag-Br-Cs-Mo",
"density": 4.665265439099171,
"density_atomic": 0.029603381610629236,
"volume": 337.7992464350577,
"volume_molar": 20.342746106538453,
"formula_full": "Cs2 Ag1 Mo1 Br6",
"formula_reduced": "Cs2AgMoBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.63179109,
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"updated_at": "2021-11-28T01:38:27.660000Z",
"spacegroup": 225
},
{
"id": "mp-768616",
"created_at": "2022-09-04T14:48:14.305321Z",
"structure_string": "Li2 Co4 S6 O24\n1.0\n7.459250 -4.300606 0.000000\n7.459250 4.300606 0.000000\n4.979750 0.000000 7.024080\nLi Co S O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.856059 0.856059 0.856059 Co\n0.643941 0.643941 0.643941 Co\n0.143941 0.143941 0.143941 Co\n0.356059 0.356059 0.356059 Co\n0.250000 0.544730 0.955270 S\n0.455270 0.044730 0.750000 S\n0.044730 0.750000 0.455270 S\n0.955270 0.250000 0.544730 S\n0.544730 0.955270 0.250000 S\n0.750000 0.455270 0.044730 S\n0.409092 0.560286 0.769182 O\n0.230818 0.590908 0.439714 O\n0.392533 0.992798 0.190377 O\n0.507202 0.107467 0.309623 O\n0.090908 0.730818 0.939714 O\n0.269182 0.060286 0.909092 O\n0.439714 0.230818 0.590908 O\n0.690377 0.492798 0.892533 O\n0.007202 0.809623 0.607467 O\n0.809623 0.607467 0.007202 O\n0.892533 0.690377 0.492798 O\n0.060286 0.909092 0.269182 O\n0.939714 0.090908 0.730818 O\n0.190377 0.392533 0.992798 O\n0.107467 0.309623 0.507202 O\n0.309623 0.507202 0.107467 O\n0.992798 0.190377 0.392533 O\n0.560286 0.769182 0.409092 O\n0.730818 0.939714 0.090908 O\n0.909092 0.269182 0.060286 O\n0.607467 0.007202 0.809623 O\n0.492798 0.892533 0.690377 O\n0.769182 0.409092 0.560286 O\n0.590908 0.439714 0.230818 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Co",
"S",
"O"
],
"chemical_system": "Co-Li-O-S",
"density": 3.043545665806787,
"density_atomic": 0.07988371183586591,
"volume": 450.65507313891294,
"volume_molar": 7.5386341240295245,
"formula_full": "Li2 Co4 S6 O24",
"formula_reduced": "LiCo2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -239.29749344,
"energy_per_atom": -6.647152595555556,
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"updated_at": "2021-11-28T01:38:44.921000Z",
"spacegroup": 167
},
{
"id": "mp-555000",
"created_at": "2022-09-04T14:48:06.339058Z",
"structure_string": "Mg12 H24 C24 O48\n1.0\n10.062995 0.000000 0.000000\n0.000000 11.509965 0.000000\n0.000000 11.140857 14.863588\nMg H C O\n12 24 24 48\ndirect\n0.113238 0.568799 0.691203 Mg\n0.386762 0.568799 0.191203 Mg\n0.422144 0.621159 0.634804 Mg\n0.886762 0.431201 0.308797 Mg\n0.500000 0.500000 0.500000 Mg\n0.577856 0.378841 0.365196 Mg\n0.613238 0.431201 0.808797 Mg\n0.922144 0.378841 0.865196 Mg\n0.077856 0.621159 0.134804 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.040398 0.798636 0.730045 H\n0.746387 0.507537 0.127133 H\n0.753613 0.507537 0.627133 H\n0.162992 0.233571 0.075048 H\n0.202426 0.252029 0.765082 H\n0.107378 0.522856 0.540877 H\n0.837008 0.766429 0.924952 H\n0.459602 0.798636 0.230045 H\n0.892622 0.477144 0.459123 H\n0.337008 0.233571 0.575048 H\n0.959602 0.201364 0.269955 H\n0.297574 0.252029 0.265082 H\n0.704890 0.009855 0.990254 H\n0.607378 0.477144 0.959123 H\n0.797574 0.747971 0.234918 H\n0.392622 0.522856 0.040877 H\n0.253613 0.492463 0.872867 H\n0.662992 0.766429 0.424952 H\n0.795110 0.009855 0.490254 H\n0.540398 0.201364 0.769955 H\n0.204890 0.990145 0.509746 H\n0.702426 0.747971 0.734918 H\n0.246387 0.492463 0.372867 H\n0.295110 0.990145 0.009746 H\n0.715109 0.471340 0.949411 C\n0.130224 0.231845 0.816580 C\n0.869776 0.768155 0.183420 C\n0.599132 0.771836 0.471228 C\n0.225292 0.872465 0.556620 C\n0.832944 0.500112 0.670912 C\n0.516629 0.311264 0.708607 C\n0.483371 0.688736 0.291393 C\n0.167056 0.499888 0.329088 C\n0.016629 0.688736 0.791393 C\n0.784891 0.471340 0.449411 C\n0.099132 0.228164 0.028772 C\n0.332944 0.499888 0.829088 C\n0.284891 0.528660 0.050589 C\n0.725292 0.127535 0.943380 C\n0.900868 0.771836 0.971228 C\n0.667056 0.500112 0.170912 C\n0.369776 0.231845 0.316580 C\n0.215109 0.528660 0.550589 C\n0.400868 0.228164 0.528772 C\n0.630224 0.768155 0.683420 C\n0.774708 0.127535 0.443380 C\n0.983371 0.311264 0.208607 C\n0.274708 0.872465 0.056620 C\n0.474228 0.340674 0.474989 O\n0.204729 0.518530 0.003161 O\n0.499500 0.327787 0.636340 O\n0.604407 0.883261 0.467976 O\n0.698584 0.441479 0.253207 O\n0.347734 0.834112 0.563395 O\n0.295271 0.518530 0.503161 O\n0.500500 0.672213 0.363660 O\n0.418801 0.345942 0.304171 O\n0.918801 0.654058 0.195829 O\n0.104407 0.116739 0.032024 O\n0.008996 0.587621 0.781348 O\n0.395438 0.103184 0.380245 O\n0.652266 0.165888 0.436605 O\n0.895438 0.896816 0.119755 O\n0.795271 0.481470 0.996839 O\n0.025772 0.340674 0.974989 O\n0.999500 0.672213 0.863660 O\n0.604562 0.896816 0.619755 O\n0.704729 0.481470 0.496839 O\n0.395593 0.116739 0.532024 O\n0.254103 0.545060 0.111434 O\n0.554432 0.548623 0.136617 O\n0.628920 0.211202 0.901751 O\n0.245897 0.545060 0.611434 O\n0.754103 0.454940 0.388566 O\n0.152266 0.834112 0.063395 O\n0.581199 0.654058 0.695829 O\n0.000500 0.327787 0.136340 O\n0.801416 0.441479 0.753207 O\n0.128920 0.788798 0.598249 O\n0.371080 0.788798 0.098249 O\n0.491004 0.587621 0.281348 O\n0.525772 0.659326 0.525011 O\n0.991004 0.412379 0.218652 O\n0.104562 0.103184 0.880245 O\n0.508996 0.412379 0.718652 O\n0.445568 0.451377 0.863383 O\n0.895593 0.883261 0.967976 O\n0.974228 0.659326 0.025011 O\n0.847734 0.165888 0.936605 O\n0.198584 0.558521 0.246793 O\n0.081199 0.345942 0.804171 O\n0.745897 0.454940 0.888566 O\n0.871080 0.211202 0.401751 O\n0.945568 0.548623 0.636617 O\n0.054432 0.451377 0.363383 O\n0.301416 0.558521 0.746793 O\n",
"nsites": 108,
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"C",
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],
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"density": 1.323436648637985,
"density_atomic": 0.06273340158320403,
"volume": 1721.5709219395403,
"volume_molar": 9.599576315039709,
"formula_full": "Mg12 H24 C24 O48",
"formula_reduced": "MgH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -738.84910264,
"energy_per_atom": -6.8411953948148145,
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"updated_at": "2021-11-28T01:38:25.925000Z",
"spacegroup": 14
},
{
"id": "mp-1323680",
"created_at": "2022-09-04T14:48:11.687801Z",
"structure_string": "Li5 Ni3 Sb2 O10\n1.0\n5.239860 0.000000 0.000000\n-1.096730 5.249298 0.000000\n-1.749478 -2.719328 7.232849\nLi Ni Sb O\n5 3 2 10\ndirect\n0.842801 0.499648 0.384500 Li\n0.611188 0.492237 0.808188 Li\n0.000000 0.000000 0.500000 Li\n0.388812 0.507763 0.191812 Li\n0.157199 0.500352 0.615500 Li\n0.000000 0.500000 0.000000 Ni\n0.807306 0.996938 0.897791 Ni\n0.192694 0.003062 0.102209 Ni\n0.404732 0.003120 0.702346 Sb\n0.595268 0.996880 0.297654 Sb\n0.217410 0.223754 0.835360 O\n0.409191 0.766430 0.938636 O\n0.580311 0.778515 0.552900 O\n0.982049 0.234931 0.245739 O\n0.784795 0.235953 0.656233 O\n0.215205 0.764047 0.343767 O\n0.017951 0.765069 0.754261 O\n0.419689 0.221485 0.447100 O\n0.590809 0.233570 0.061364 O\n0.782590 0.776246 0.164640 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 198.94375466643987,
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},
{
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{
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{
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{
"id": "mp-779755",
"created_at": "2022-09-04T14:48:15.229938Z",
"structure_string": "Li10 Mn14 Fe6 O40\n1.0\n4.228663 -4.264184 0.014356\n-4.222841 0.020268 -4.178004\n12.554263 16.965090 -12.499937\nLi Mn Fe O\n10 14 6 40\ndirect\n0.845923 0.676130 0.027018 Li\n0.957823 0.732736 0.171311 Li\n0.647120 0.070261 0.227257 Li\n0.264960 0.884152 0.623940 Li\n0.464479 0.484549 0.426741 Li\n0.742118 0.125370 0.373224 Li\n0.538546 0.512638 0.577225 Li\n0.335779 0.915417 0.776978 Li\n0.050928 0.288192 0.824016 Li\n0.155826 0.316997 0.973248 Li\n0.403757 0.702725 0.100092 Mn\n0.403547 0.202151 0.099491 Mn\n0.197392 0.599426 0.299390 Mn\n0.699699 0.600572 0.300175 Mn\n0.903403 0.203107 0.099649 Mn\n0.197853 0.099718 0.299297 Mn\n0.001775 0.000174 0.500629 Mn\n0.099490 0.799225 0.899128 Mn\n0.502193 0.000888 0.501320 Mn\n0.298019 0.398915 0.700363 Mn\n0.600441 0.801107 0.899771 Mn\n0.799563 0.400956 0.700960 Mn\n0.687125 0.599544 0.800306 Mn\n0.903550 0.200381 0.600653 Mn\n0.106638 0.805192 0.400600 Fe\n0.501699 0.995668 0.999457 Fe\n0.303101 0.402255 0.199646 Fe\n0.002544 0.502423 0.500150 Fe\n0.798584 0.900033 0.700584 Fe\n0.599812 0.298583 0.900589 Fe\n0.238112 0.865284 0.054221 O\n0.683963 0.866127 0.055913 O\n0.981868 0.765118 0.255447 O\n0.239942 0.369614 0.056033 O\n0.122991 0.539112 0.144551 O\n0.567453 0.535349 0.145486 O\n0.358753 0.933659 0.343911 O\n0.122519 0.085058 0.143409 O\n0.491195 0.718005 0.255513 O\n0.683842 0.318092 0.055019 O\n0.038645 0.266532 0.253528 O\n0.483786 0.265137 0.254950 O\n0.298598 0.674545 0.454683 O\n0.209861 0.860860 0.542693 O\n0.567680 0.036855 0.143898 O\n0.412996 0.433929 0.343275 O\n0.917589 0.937990 0.344803 O\n0.909270 0.483967 0.344896 O\n0.703126 0.883284 0.550458 O\n0.156604 0.318260 0.549828 O\n0.840683 0.679231 0.453509 O\n0.110007 0.517624 0.649385 O\n0.310416 0.128429 0.455068 O\n0.088674 0.071826 0.652522 O\n0.504400 0.725319 0.747955 O\n0.792970 0.140555 0.458817 O\n0.717720 0.326313 0.550348 O\n0.593290 0.536398 0.659759 O\n0.404580 0.940363 0.857769 O\n0.325913 0.672700 0.944843 O\n0.486708 0.281811 0.751894 O\n0.949842 0.724140 0.751241 O\n0.646594 0.078568 0.650998 O\n0.866673 0.917453 0.850709 O\n0.435882 0.478079 0.851542 O\n0.878990 0.478179 0.850106 O\n0.004808 0.263371 0.741608 O\n0.797199 0.660423 0.941819 O\n0.307162 0.121069 0.945851 O\n0.770717 0.126883 0.946596 O\n",
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{
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"structure_string": "Al2 Fe3 Bi3 O12\n1.0\n5.360315 0.000000 0.000000\n-2.640758 4.914143 0.000000\n-0.026033 -3.161815 8.980776\nAl Fe Bi O\n2 3 3 12\ndirect\n0.459786 0.444523 0.492805 Al\n0.921744 0.233890 0.633038 Al\n0.428663 0.684555 0.153999 Fe\n0.672376 0.466883 0.874559 Fe\n0.159369 0.913171 0.404858 Fe\n0.775117 0.264154 0.257062 Bi\n0.273555 0.788266 0.755579 Bi\n0.023365 0.031277 0.000911 Bi\n0.393955 0.332882 0.291028 O\n0.908733 0.900282 0.775108 O\n0.051666 0.188278 0.483240 O\n0.532417 0.642861 0.978419 O\n0.026073 0.590236 0.058724 O\n0.516576 0.102671 0.562727 O\n0.383715 0.754010 0.356706 O\n0.897778 0.348605 0.801108 O\n0.854361 0.895969 0.231575 O\n0.368787 0.450667 0.686718 O\n0.497770 0.105983 0.021382 O\n0.892193 0.590838 0.526453 O\n",
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}