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{
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"results": [
{
"id": "mp-567620",
"created_at": "2022-09-04T14:39:44.372369Z",
"structure_string": "Tl8 Co8 Cl24\n1.0\n5.889281 0.000000 0.000000\n0.000000 12.200245 0.000000\n0.000000 0.000000 14.016409\nTl Co Cl\n8 8 24\ndirect\n0.750738 0.581535 0.876829 Tl\n0.250738 0.918465 0.876829 Tl\n0.249262 0.418465 0.123171 Tl\n0.749262 0.581535 0.376829 Tl\n0.249262 0.918465 0.376829 Tl\n0.750738 0.081535 0.623171 Tl\n0.749262 0.081535 0.123171 Tl\n0.250738 0.418465 0.623171 Tl\n0.542819 0.250264 0.874513 Co\n0.542819 0.750264 0.625487 Co\n0.457181 0.749736 0.125487 Co\n0.457181 0.249736 0.374513 Co\n0.042819 0.249736 0.874513 Co\n0.957181 0.250264 0.374513 Co\n0.957181 0.750264 0.125487 Co\n0.042819 0.749736 0.625487 Co\n0.794496 0.591466 0.625326 Cl\n0.704081 0.328867 0.255880 Cl\n0.794696 0.328433 0.994448 Cl\n0.795919 0.328867 0.755880 Cl\n0.205304 0.171567 0.494448 Cl\n0.205504 0.908534 0.125326 Cl\n0.705504 0.591466 0.125326 Cl\n0.705304 0.828433 0.005552 Cl\n0.794696 0.828433 0.505552 Cl\n0.705304 0.328433 0.494448 Cl\n0.294496 0.908534 0.625326 Cl\n0.204081 0.671133 0.244120 Cl\n0.294696 0.171567 0.994448 Cl\n0.205304 0.671567 0.005552 Cl\n0.295919 0.171133 0.755880 Cl\n0.205504 0.408534 0.374674 Cl\n0.795919 0.828867 0.744120 Cl\n0.294496 0.408534 0.874674 Cl\n0.794496 0.091466 0.874674 Cl\n0.705504 0.091466 0.374674 Cl\n0.294696 0.671567 0.505552 Cl\n0.704081 0.828867 0.244120 Cl\n0.204081 0.171133 0.255880 Cl\n0.295919 0.671133 0.744120 Cl\n",
"nsites": 40,
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"formula_full": "Tl8 Co8 Cl24",
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"spacegroup": 61
},
{
"id": "mp-1207089",
"created_at": "2022-09-04T14:39:49.391228Z",
"structure_string": "Lu1 In1\n1.0\n3.503097 0.000000 0.000000\n0.000000 3.503097 0.000000\n0.000000 0.000000 4.103310\nLu In\n1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 In\n",
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"elements": [
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],
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"density": 9.556224511041,
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"formula_full": "Lu1 In1",
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"energy": -8.04267738,
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"spacegroup": 123
},
{
"id": "mp-1026688",
"created_at": "2022-09-04T14:47:25.399149Z",
"structure_string": "Na1 Sr1 Mg14\n1.0\n6.642655 0.084127 0.000000\n-3.248471 5.626516 0.000000\n0.000000 0.000000 10.700063\nNa Sr Mg\n1 1 14\ndirect\n0.168808 0.334403 0.125000 Na\n0.164662 0.832330 0.125000 Sr\n0.165080 0.332540 0.625000 Mg\n0.165275 0.832637 0.625000 Mg\n0.662870 0.336046 0.125000 Mg\n0.667179 0.333000 0.625000 Mg\n0.662870 0.826823 0.125000 Mg\n0.667179 0.834178 0.625000 Mg\n0.340911 0.172758 0.390213 Mg\n0.340911 0.172758 0.859787 Mg\n0.340911 0.668155 0.390213 Mg\n0.340911 0.668155 0.859787 Mg\n0.830414 0.165207 0.375321 Mg\n0.830414 0.165207 0.874679 Mg\n0.825802 0.662902 0.384237 Mg\n0.825802 0.662902 0.865763 Mg\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.858567211201739,
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"volume": 402.8390615720198,
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"formula_full": "Na1 Sr1 Mg14",
"formula_reduced": "NaSrMg14",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:38:03.420000Z",
"spacegroup": 38
},
{
"id": "mp-1188914",
"created_at": "2022-09-04T14:47:20.551956Z",
"structure_string": "Pb6 Cl9 O3\n1.0\n5.782312 -10.015259 0.000000\n5.782312 10.015259 0.000000\n0.000000 0.000000 3.912987\nPb Cl O\n6 9 3\ndirect\n0.604802 0.060331 0.500000 Pb\n0.939669 0.544471 0.500000 Pb\n0.455529 0.395198 0.500000 Pb\n0.166763 0.887046 0.000000 Pb\n0.112954 0.279717 0.000000 Pb\n0.720283 0.833237 0.000000 Pb\n0.861073 0.056966 0.500000 Cl\n0.943034 0.804107 0.500000 Cl\n0.195893 0.138927 0.500000 Cl\n0.831207 0.307997 0.000000 Cl\n0.692003 0.523210 0.000000 Cl\n0.476790 0.168793 0.000000 Cl\n0.321839 0.848340 0.500000 Cl\n0.151660 0.473499 0.500000 Cl\n0.526501 0.678161 0.500000 Cl\n0.603522 0.954832 0.000000 O\n0.045168 0.648690 0.000000 O\n0.351310 0.396478 0.000000 O\n",
"nsites": 18,
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"elements": [
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"density": 5.899933203432487,
"density_atomic": 0.03971644774030175,
"volume": 453.2127373953117,
"volume_molar": 15.162838326774907,
"formula_full": "Pb6 Cl9 O3",
"formula_reduced": "Pb2Cl3O",
"formula_anonymous": "AB2C3",
"energy": -71.92012482000001,
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"updated_at": "2021-11-28T01:38:05.097000Z",
"spacegroup": 174
},
{
"id": "mp-1095690",
"created_at": "2022-09-04T14:48:08.673822Z",
"structure_string": "Tm8 Au4\n1.0\n4.873635 0.000000 0.000000\n0.000000 7.024563 0.000000\n0.000000 0.000000 8.825597\nTm Au\n8 4\ndirect\n0.250000 0.849617 0.923722 Tm\n0.250000 0.349617 0.576278 Tm\n0.750000 0.150383 0.076278 Tm\n0.750000 0.650383 0.423722 Tm\n0.250000 0.481441 0.178879 Tm\n0.250000 0.981441 0.321121 Tm\n0.750000 0.518559 0.821121 Tm\n0.750000 0.018559 0.678879 Tm\n0.250000 0.256303 0.897700 Au\n0.250000 0.756303 0.602300 Au\n0.750000 0.743697 0.102300 Au\n0.750000 0.243697 0.397700 Au\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Au-Tm",
"density": 11.757432524111614,
"density_atomic": 0.03971593956105455,
"volume": 302.14569093984625,
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"formula_full": "Tm8 Au4",
"formula_reduced": "Tm2Au",
"formula_anonymous": "AB2",
"energy": -56.85220085,
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"updated_at": "2021-11-28T01:38:26.694000Z",
"spacegroup": 62
},
{
"id": "mp-676110",
"created_at": "2022-09-04T14:45:06.131447Z",
"structure_string": "Tb14 Pb3 Se24\n1.0\n4.398459 6.255005 0.000000\n-4.398459 6.255005 0.000000\n0.000000 6.241674 18.761988\nTb Pb Se\n14 3 24\ndirect\n0.834964 0.830920 0.712508 Tb\n0.541671 0.039904 0.540103 Tb\n0.502421 0.505047 0.371986 Tb\n0.494953 0.497579 0.628014 Tb\n0.209188 0.709836 0.198946 Tb\n0.180828 0.171065 0.038948 Tb\n0.960096 0.458329 0.459897 Tb\n0.169080 0.165036 0.287492 Tb\n0.870566 0.382594 0.877744 Tb\n0.794767 0.544560 0.163159 Tb\n0.617406 0.129434 0.122256 Tb\n0.828935 0.819172 0.961052 Tb\n0.455440 0.205233 0.836841 Tb\n0.290164 0.790812 0.801054 Tb\n0.124732 0.875268 0.500000 Pb\n0.041037 0.289679 0.667720 Pb\n0.710321 0.958963 0.332280 Pb\n0.818441 0.194051 0.582805 Se\n0.817924 0.692425 0.587892 Se\n0.496345 0.855311 0.246560 Se\n0.498453 0.371257 0.245679 Se\n0.577383 0.703528 0.467113 Se\n0.307575 0.182076 0.412108 Se\n0.247349 0.875378 0.635430 Se\n0.163909 0.516782 0.917773 Se\n0.460628 0.090063 0.706358 Se\n0.124622 0.752651 0.364570 Se\n0.958992 0.097315 0.198087 Se\n0.296472 0.422617 0.532887 Se\n0.159699 0.037020 0.915755 Se\n0.232538 0.381241 0.133907 Se\n0.962980 0.840301 0.084245 Se\n0.909937 0.539372 0.293642 Se\n0.798614 0.417474 0.037074 Se\n0.805949 0.181559 0.417195 Se\n0.902685 0.041008 0.801913 Se\n0.628743 0.501547 0.754321 Se\n0.582526 0.201386 0.962926 Se\n0.483218 0.836091 0.082227 Se\n0.618759 0.767462 0.866093 Se\n0.144689 0.503655 0.753440 Se\n",
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],
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"volume": 1032.3740007942645,
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"formula_full": "Tb14 Pb3 Se24",
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"spacegroup": 5
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{
"id": "mp-20886",
"created_at": "2022-09-04T14:46:12.266174Z",
"structure_string": "Ce4 Zn4 Sn4\n1.0\n2.298128 -3.980475 0.000000\n2.298128 3.980475 0.000000\n0.000000 0.000000 16.515761\nCe Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.750000 Ce\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.844617 Zn\n0.666667 0.333333 0.655383 Zn\n0.333333 0.666667 0.155383 Zn\n0.333333 0.666667 0.344617 Zn\n0.666667 0.333333 0.116537 Sn\n0.666667 0.333333 0.383463 Sn\n0.333333 0.666667 0.883463 Sn\n0.333333 0.666667 0.616537 Sn\n",
"nsites": 12,
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],
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"formula_full": "Ce4 Zn4 Sn4",
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{
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"structure_string": "Eu4 Ge2 S8\n1.0\n6.859463 0.000000 0.000000\n0.000000 6.705270 0.000000\n0.000000 2.455696 7.664454\nEu Ge S\n4 2 8\ndirect\n0.737893 0.281187 0.053193 Eu\n0.237893 0.718813 0.946807 Eu\n0.721780 0.243986 0.563747 Eu\n0.221780 0.756014 0.436253 Eu\n0.766108 0.736442 0.194595 Ge\n0.266108 0.263558 0.805405 Ge\n0.817211 0.919791 0.914507 S\n0.317211 0.080209 0.085493 S\n0.806456 0.931280 0.375777 S\n0.306456 0.068720 0.624223 S\n0.500894 0.531332 0.249665 S\n0.000894 0.468668 0.750335 S\n0.500258 0.509699 0.738686 S\n0.000258 0.490301 0.261314 S\n",
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"formula_full": "Eu4 Ge2 S8",
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{
"id": "mp-1228703",
"created_at": "2022-09-04T14:47:39.770400Z",
"structure_string": "B2 Sb2 Pb2 S8\n1.0\n5.875030 0.000000 -1.916503\n0.000000 6.265925 0.000000\n0.012563 0.000000 9.572137\nB Sb Pb S\n2 2 2 8\ndirect\n0.169403 0.250003 0.198887 B\n0.830597 0.750003 0.801113 B\n0.690131 0.249998 0.834458 Sb\n0.309869 0.749998 0.165542 Sb\n0.729226 0.301636 0.438146 Pb\n0.270774 0.801636 0.561854 Pb\n0.405611 0.243226 0.585029 S\n0.594389 0.743226 0.414971 S\n0.021744 0.494530 0.215094 S\n0.978256 0.994530 0.784906 S\n0.975955 0.504705 0.781738 S\n0.024045 0.004705 0.218262 S\n0.433994 0.248102 0.156101 S\n0.566006 0.748102 0.843899 S\n",
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"formula_full": "B2 Sb2 Pb2 S8",
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"formula_anonymous": "ABCD4",
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{
"id": "mp-1225351",
"created_at": "2022-09-04T14:40:53.626996Z",
"structure_string": "Dy4 Mn1 Se7\n1.0\n1.981496 6.553393 0.000000\n-1.981496 6.553393 0.000000\n0.000000 3.098172 11.634666\nDy Mn Se\n4 1 7\ndirect\n0.693348 0.693348 0.203726 Dy\n0.306206 0.306206 0.801825 Dy\n0.999490 0.999490 0.006026 Dy\n0.114054 0.114054 0.566563 Dy\n0.884121 0.884121 0.422647 Mn\n0.744743 0.744743 0.639733 Se\n0.268976 0.268976 0.352398 Se\n0.337665 0.337665 0.050399 Se\n0.660557 0.660557 0.949543 Se\n0.033502 0.033502 0.226041 Se\n0.963822 0.963822 0.784549 Se\n0.493517 0.493517 0.496549 Se\n",
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"volume": 302.1644229819379,
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"formula_full": "Dy4 Mn1 Se7",
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{
"id": "mp-568954",
"created_at": "2022-09-04T14:44:41.550088Z",
"structure_string": "Nd6 Cu2 Ge2 Se14\n1.0\n5.321632 -9.217336 0.000000\n5.321632 9.217336 0.000000\n0.000000 0.000000 6.160352\nNd Cu Ge Se\n6 2 2 14\ndirect\n0.355309 0.130808 0.248701 Nd\n0.869192 0.224500 0.248701 Nd\n0.775500 0.644691 0.248701 Nd\n0.644691 0.869192 0.748701 Nd\n0.224500 0.355309 0.748701 Nd\n0.130808 0.775500 0.748701 Nd\n0.000000 0.000000 0.715588 Cu\n0.000000 0.000000 0.215588 Cu\n0.666667 0.333333 0.832301 Ge\n0.333333 0.666667 0.332301 Ge\n0.666667 0.333333 0.449297 Se\n0.481304 0.579190 0.491634 Se\n0.161612 0.256717 0.228804 Se\n0.904895 0.161612 0.728804 Se\n0.579190 0.097886 0.991634 Se\n0.333333 0.666667 0.949297 Se\n0.256717 0.095105 0.728804 Se\n0.420810 0.902114 0.491634 Se\n0.095105 0.838388 0.228804 Se\n0.518696 0.420810 0.991634 Se\n0.902114 0.481304 0.991634 Se\n0.097886 0.518696 0.491634 Se\n0.743283 0.904895 0.228804 Se\n0.838388 0.743283 0.728804 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Nd-Se",
"density": 6.163731359819528,
"density_atomic": 0.03971233830898572,
"volume": 604.3461811104061,
"volume_molar": 15.164407376730491,
"formula_full": "Nd6 Cu2 Ge2 Se14",
"formula_reduced": "Nd3CuGeSe7",
"formula_anonymous": "ABC3D7",
"energy": -133.02652495,
"energy_per_atom": -5.542771872916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.41852495,
"band_gap": 1.2228000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.581000Z",
"spacegroup": 173
},
{
"id": "mp-1198214",
"created_at": "2022-09-04T14:40:41.796669Z",
"structure_string": "As12 H12 C6 Cl24\n1.0\n9.567522 7.973769 0.000000\n-9.567522 7.973769 0.000000\n0.000000 7.440515 8.912219\nAs H C Cl\n12 12 6 24\ndirect\n0.989731 0.726637 0.894177 As\n0.726637 0.989731 0.394177 As\n0.779510 0.418984 0.077915 As\n0.418984 0.779510 0.577915 As\n0.172501 0.241051 0.965214 As\n0.241051 0.172501 0.465214 As\n0.482921 0.449166 0.777555 As\n0.449166 0.482921 0.277555 As\n0.118028 0.817335 0.277695 As\n0.817335 0.118028 0.777695 As\n0.914262 0.510512 0.454031 As\n0.510512 0.914262 0.954031 As\n0.008660 0.518282 0.027409 H\n0.518282 0.008660 0.527409 H\n0.018001 0.545073 0.858018 H\n0.545073 0.018001 0.358018 H\n0.354129 0.212707 0.001857 H\n0.212707 0.354129 0.501857 H\n0.379076 0.217680 0.835322 H\n0.217680 0.379076 0.335322 H\n0.879571 0.687535 0.497145 H\n0.687535 0.879571 0.997145 H\n0.889103 0.716936 0.326951 H\n0.716936 0.889103 0.826951 H\n0.964562 0.544346 0.961260 C\n0.544346 0.964562 0.461260 C\n0.354745 0.264648 0.898494 C\n0.264648 0.354745 0.398494 C\n0.933869 0.690826 0.392398 C\n0.690826 0.933869 0.892398 C\n0.899268 0.747441 0.760843 Cl\n0.747441 0.899268 0.260843 Cl\n0.819848 0.682676 0.106285 Cl\n0.682676 0.819848 0.606285 Cl\n0.749698 0.332413 0.304195 Cl\n0.332413 0.749698 0.804195 Cl\n0.816198 0.264203 0.037728 Cl\n0.264203 0.816198 0.537728 Cl\n0.215460 0.411164 0.754529 Cl\n0.411164 0.215460 0.254529 Cl\n0.150792 0.331357 0.099139 Cl\n0.331357 0.150792 0.599139 Cl\n0.639000 0.412327 0.814278 Cl\n0.412327 0.639000 0.314278 Cl\n0.565970 0.475543 0.553009 Cl\n0.475543 0.565970 0.053009 Cl\n0.078061 0.970004 0.320145 Cl\n0.970004 0.078061 0.820145 Cl\n0.151434 0.905942 0.049176 Cl\n0.905942 0.151434 0.549176 Cl\n0.085197 0.560967 0.239110 Cl\n0.560967 0.085197 0.739110 Cl\n0.008246 0.492183 0.583961 Cl\n0.492183 0.008246 0.083961 Cl\n",
"nsites": 54,
"nelements": 4,
"elements": [
"As",
"H",
"C",
"Cl"
],
"chemical_system": "As-C-Cl-H",
"density": 2.2397056025416253,
"density_atomic": 0.03971136311661966,
"volume": 1359.8122996034951,
"volume_molar": 15.164779769243593,
"formula_full": "As12 H12 C6 Cl24",
"formula_reduced": "As2H2CCl4",
"formula_anonymous": "AB2C2D4",
"energy": -233.72617311,
"energy_per_atom": -4.328262465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.99017311,
"band_gap": 3.1959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.630000Z",
"spacegroup": 9
}
]
}