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{
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"results": [
{
"id": "jvasp-12966",
"created_at": "2022-09-04T14:37:09.079041Z",
"updated_at": "2022-09-04T14:37:09.079061Z",
"structure_string": "Tl10 Se4 Br2\n1.0\n7.609811 -0.000000 -4.244614\n-2.367568 7.232140 -4.244614\n0.033902 0.046769 9.004580\nTl Se Br\n10 4 2\ndirect\n0.207106 0.002298 0.709404 Tl\n0.002297 0.502298 0.709404 Tl\n0.707106 0.207106 0.709404 Tl\n-0.002298 0.497703 0.290597 Tl\n0.502297 0.707106 0.709404 Tl\n0.792894 -0.002298 0.290597 Tl\n0.497702 0.292894 0.290597 Tl\n0.292894 0.792894 0.290597 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Tl\n0.657360 0.157360 0.000000 Se\n0.842640 0.657360 0.000001 Se\n0.157360 0.342640 0.000000 Se\n0.342640 0.842640 0.000000 Se\n0.750000 0.750000 0.500001 Br\n0.250000 0.250000 0.500000 Br\n",
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{
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"updated_at": "2022-09-04T14:38:29.567826Z",
"structure_string": "Rb2 Mg2 As2 H24 O20\n1.0\n6.210296 0.000000 0.000000\n0.000000 6.973018 0.000000\n0.000000 0.000000 11.515192\nRb Mg As H O\n2 2 2 24 20\ndirect\n0.650597 0.000000 0.730894 Rb\n0.349404 0.500000 0.230894 Rb\n0.613249 0.000000 0.386497 Mg\n0.386752 0.500000 0.886497 Mg\n0.984158 0.500000 0.519901 As\n0.015842 0.000000 0.019901 As\n0.809715 0.677883 0.316977 H\n0.006622 0.384566 0.004727 H\n0.993379 0.884566 0.504727 H\n0.358706 0.760588 0.519382 H\n0.598628 0.321594 0.533160 H\n0.162536 0.000000 0.353636 H\n0.598628 0.678406 0.533160 H\n0.006622 0.615435 0.004727 H\n0.783852 0.203705 0.198778 H\n0.783852 0.796295 0.198778 H\n0.216149 0.296295 0.698778 H\n0.276743 0.000000 0.225914 H\n0.216149 0.703705 0.698778 H\n0.190286 0.177883 0.816977 H\n0.641294 0.260587 0.019382 H\n0.723258 0.500000 0.725914 H\n0.401373 0.821594 0.033160 H\n0.190286 0.822117 0.816977 H\n0.809715 0.322117 0.316977 H\n0.358706 0.239413 0.519382 H\n0.837464 0.500000 0.853636 H\n0.641294 0.739413 0.019382 H\n0.401373 0.178406 0.033160 H\n0.993379 0.115434 0.504727 H\n0.282879 0.722251 0.777623 O\n0.717121 0.222250 0.277623 O\n0.114947 0.704221 0.565710 O\n0.070048 0.500000 0.963577 O\n0.486176 0.707494 0.004047 O\n0.697454 0.500000 0.812600 O\n0.929953 0.000000 0.463577 O\n0.513825 0.207494 0.504047 O\n0.041339 0.000000 0.871745 O\n0.267377 0.000000 0.084506 O\n0.885054 0.204221 0.065710 O\n0.885054 0.795780 0.065710 O\n0.282879 0.277750 0.777623 O\n0.513825 0.792507 0.504047 O\n0.486176 0.292506 0.004047 O\n0.732623 0.500000 0.584506 O\n0.958662 0.500000 0.371745 O\n0.302546 0.000000 0.312601 O\n0.114947 0.295780 0.565710 O\n0.717121 0.777750 0.277623 O\n",
"nsites": 50,
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"volume_molar": 6.005997793523495,
"formula_full": "Rb2 Mg2 As2 H24 O20",
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"spacegroup": 31
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{
"id": "jvasp-9172",
"created_at": "2022-09-04T14:37:09.550757Z",
"updated_at": "2022-09-04T14:37:09.550774Z",
"structure_string": "K8 As8\n1.0\n6.479948 0.000000 0.000000\n0.000000 6.649282 0.000000\n0.000000 0.000000 11.573458\nK As\n8 8\ndirect\n0.329841 0.343565 0.714457 K\n0.829842 0.156435 0.285543 K\n0.670159 0.843565 0.785543 K\n0.170159 0.656434 0.214457 K\n0.596986 0.606012 0.417631 K\n0.096985 0.893988 0.582369 K\n0.403015 0.106012 0.082369 K\n0.903015 0.393988 0.917631 K\n0.093154 0.439897 0.467391 As\n0.593155 0.060103 0.532609 As\n0.906846 0.939897 0.032609 As\n0.406846 0.560103 0.967391 As\n0.828509 0.324687 0.616137 As\n0.328509 0.175313 0.383863 As\n0.171491 0.824687 0.883863 As\n0.671492 0.675313 0.116137 As\n",
"nsites": 16,
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"density_atomic": 0.032085629915254196,
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"formula_full": "K8 As8",
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{
"id": "jvasp-98508",
"created_at": "2022-09-04T14:36:01.352156Z",
"updated_at": "2022-09-04T14:36:01.352192Z",
"structure_string": "Cu10 Si4 S14\n1.0\n6.345419 0.000000 0.000000\n-3.172709 8.175629 -0.321464\n0.000000 0.018318 9.611769\nCu Si S\n10 4 14\ndirect\n0.543466 0.758256 0.299826 Cu\n0.632207 0.607697 0.934669 Cu\n0.975490 0.607697 0.434669 Cu\n0.684139 0.039059 0.002424 Cu\n0.057751 0.464848 0.079914 Cu\n0.407098 0.464848 0.579914 Cu\n0.772000 0.898424 0.663986 Cu\n0.354920 0.039059 0.502424 Cu\n0.921984 0.187320 0.375315 Cu\n0.265337 0.187320 0.875315 Cu\n0.214790 0.758256 0.799826 Si\n0.809174 0.328704 0.726992 Si\n0.519530 0.328703 0.226992 Si\n0.126424 0.898424 0.163986 Si\n0.623585 0.544368 0.386057 S\n0.920784 0.544368 0.886057 S\n0.886703 0.112396 0.820536 S\n0.225694 0.112396 0.320536 S\n0.742896 0.823568 0.089893 S\n0.328037 0.967330 0.962140 S\n0.639293 0.967330 0.462140 S\n0.165579 0.670466 0.248218 S\n0.504887 0.670466 0.748218 S\n0.796210 0.230912 0.160918 S\n0.029936 0.407054 0.529615 S\n0.377118 0.407054 0.029615 S\n0.080672 0.823568 0.589894 S\n0.434702 0.230912 0.660918 S\n",
"nsites": 28,
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"elements": [
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"density": 3.984936411674361,
"density_atomic": 0.0561488264489094,
"volume": 498.6747145192356,
"volume_molar": 10.725319015313042,
"formula_full": "Cu10 Si4 S14",
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"formula_anonymous": "A2B5C7",
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"spacegroup": 1
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{
"id": "jvasp-23052",
"created_at": "2022-09-04T14:38:30.803134Z",
"updated_at": "2022-09-04T14:38:30.803159Z",
"structure_string": "Li6 Ga6 Si6 O24\n1.0\n8.088988 -0.000969 -2.604338\n-3.574221 7.256490 -2.604339\n-0.000603 -0.000969 8.497899\nLi Ga Si O\n6 6 6 24\ndirect\n0.210049 0.434551 0.607161 Li\n0.724755 0.126792 0.893393 Li\n0.126793 0.893393 0.724755 Li\n0.893394 0.724755 0.126792 Li\n0.434552 0.607161 0.210048 Li\n0.607161 0.210048 0.434552 Li\n0.768603 0.944624 0.534143 Ga\n0.459453 0.234184 0.054070 Ga\n0.054070 0.459452 0.234184 Ga\n0.234184 0.054070 0.459452 Ga\n0.944625 0.534143 0.768602 Ga\n0.534144 0.768602 0.944624 Ga\n0.796388 0.567200 0.387829 Si\n0.387830 0.796387 0.567200 Si\n0.567200 0.387829 0.796387 Si\n0.097609 0.280879 0.873459 Si\n0.873459 0.097609 0.280879 Si\n0.280879 0.873459 0.097609 Si\n0.989196 0.975469 0.308444 O\n0.702762 0.376741 0.694441 O\n0.354823 0.299386 0.633884 O\n0.633884 0.354823 0.299386 O\n0.006946 0.060707 0.727165 O\n0.580495 0.262308 0.909738 O\n0.262309 0.909738 0.580495 O\n0.909738 0.580494 0.262308 O\n0.404975 0.758348 0.085323 O\n0.758348 0.085324 0.404975 O\n0.085324 0.404975 0.758348 O\n0.021514 0.310705 0.353853 O\n0.310705 0.353853 0.021513 O\n0.353853 0.021514 0.310705 O\n0.060707 0.727165 0.006945 O\n0.636536 0.603389 0.939313 O\n0.603390 0.939313 0.636535 O\n0.376742 0.694441 0.702762 O\n0.694442 0.702762 0.376741 O\n0.299386 0.633884 0.354823 O\n0.308445 0.989195 0.975469 O\n0.975470 0.308444 0.989195 O\n0.727165 0.006945 0.060707 O\n0.939313 0.636535 0.603389 O\n",
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],
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"volume": 498.7365283920892,
"volume_molar": 7.151098990787852,
"formula_full": "Li6 Ga6 Si6 O24",
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"formula_anonymous": "ABCD4",
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"spacegroup": 146
},
{
"id": "jvasp-54988",
"created_at": "2022-09-04T14:37:11.735474Z",
"updated_at": "2022-09-04T14:37:11.735491Z",
"structure_string": "Ca12 Hg4\n1.0\n8.159607 0.000000 -2.884857\n-4.079803 7.066427 -2.884857\n-0.000000 -0.000000 8.654571\nCa Hg\n12 4\ndirect\n0.250000 0.500000 0.750000 Ca\n0.750001 0.500000 0.250000 Ca\n0.000000 0.250000 0.250000 Ca\n0.500000 0.250000 0.750000 Ca\n0.750000 0.000000 0.750000 Ca\n0.000000 0.750000 0.750000 Ca\n0.250000 0.000000 0.250000 Ca\n0.250000 0.250000 -0.000000 Ca\n0.250001 0.750000 0.500000 Ca\n0.500001 0.750000 0.250000 Ca\n0.750000 0.250000 0.500000 Ca\n0.750001 0.750000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.000000 0.500000 -0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
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"elements": [
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"volume": 499.0162219131709,
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"formula_full": "Ca12 Hg4",
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},
{
"id": "jvasp-12921",
"created_at": "2022-09-04T14:37:08.396505Z",
"updated_at": "2022-09-04T14:37:08.396538Z",
"structure_string": "Ba2 Al4 Te8\n1.0\n8.585562 0.000000 0.000000\n0.000000 8.585562 -0.000000\n0.000000 0.000000 6.770951\nBa Al Te\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.668799 0.831201 0.251378 Te\n0.331201 0.168799 0.251378 Te\n0.831201 0.668799 0.748622 Te\n0.668799 0.168799 0.748622 Te\n0.331201 0.831201 0.748622 Te\n0.168799 0.331201 0.748622 Te\n0.168799 0.668799 0.251378 Te\n0.831201 0.331201 0.251378 Te\n",
"nsites": 14,
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"formula_full": "Ba2 Al4 Te8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 125
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{
"id": "jvasp-98737",
"created_at": "2022-09-04T14:36:02.270387Z",
"updated_at": "2022-09-04T14:36:02.270408Z",
"structure_string": "Mn4 Tl4 Cl12\n1.0\n7.047352 -0.000000 0.000000\n0.000000 7.045364 0.000000\n0.000000 0.000000 10.054376\nMn Tl Cl\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.970927 0.004698 0.750000 Tl\n0.529073 0.504698 0.250000 Tl\n0.029073 0.995301 0.250000 Tl\n0.470927 0.495301 0.750000 Tl\n0.499726 0.045768 0.250000 Cl\n-0.000274 0.454232 0.250000 Cl\n0.716694 0.283461 0.522847 Cl\n0.716694 0.283461 0.977153 Cl\n0.216694 0.216539 0.522847 Cl\n0.783305 0.783461 0.022847 Cl\n0.283306 0.716539 0.477153 Cl\n0.283306 0.716539 0.022847 Cl\n0.783305 0.783461 0.477153 Cl\n0.216694 0.216539 0.977153 Cl\n0.500273 0.954231 0.750000 Cl\n0.000274 0.545768 0.750000 Cl\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:36:58.177233Z",
"updated_at": "2022-09-04T14:36:58.177259Z",
"structure_string": "Sn4 Ge4 S12\n1.0\n0.000000 6.930911 -0.084400\n10.205039 0.000000 0.000000\n0.000000 -2.004348 -7.034067\nSn Ge S\n4 4 12\ndirect\n0.727752 0.417131 0.873392 Sn\n0.772248 0.917131 0.126609 Sn\n0.272248 0.582869 0.126609 Sn\n0.227752 0.082869 0.873392 Sn\n0.001809 0.707413 0.679001 Ge\n0.501808 0.792587 0.679001 Ge\n0.998191 0.292587 0.320999 Ge\n0.498191 0.207413 0.320999 Ge\n0.421731 0.322671 0.053714 S\n0.078269 0.822671 0.946287 S\n0.587109 0.996899 0.775086 S\n0.912891 0.496899 0.224914 S\n0.412891 0.003101 0.224914 S\n0.183679 0.787606 0.485602 S\n0.816321 0.212394 0.514399 S\n0.316321 0.287606 0.514399 S\n0.578269 0.677329 0.946287 S\n0.921731 0.177329 0.053714 S\n0.087109 0.503101 0.775086 S\n0.683679 0.712394 0.485602 S\n",
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},
{
"id": "jvasp-72481",
"created_at": "2022-09-04T14:36:37.839719Z",
"updated_at": "2022-09-04T14:36:37.839748Z",
"structure_string": "Ga4 Ag4 Te8\n1.0\n6.380823 0.000000 0.000000\n0.000000 6.380823 0.000000\n0.000000 0.000000 12.263673\nGa Ag Te\n4 4 8\ndirect\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.750000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.250000 Ag\n0.500000 0.000000 0.750000 Ag\n0.265720 0.250000 0.125000 Te\n0.765720 0.750000 0.625000 Te\n0.250000 0.734279 0.875000 Te\n0.750000 0.234280 0.375000 Te\n0.734279 0.750000 0.125000 Te\n0.234280 0.250000 0.625000 Te\n0.750000 0.265720 0.875000 Te\n0.250000 0.765720 0.375000 Te\n",
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"volume": 499.3142462844775,
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"formula_full": "Ga4 Ag4 Te8",
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{
"id": "jvasp-4304",
"created_at": "2022-09-04T14:38:06.983406Z",
"updated_at": "2022-09-04T14:38:06.983418Z",
"structure_string": "Rb8 Te4\n1.0\n6.068502 0.000000 0.000000\n0.000000 7.827032 0.000000\n0.000000 0.000000 10.513159\nRb Te\n8 4\ndirect\n0.250000 0.999694 0.248714 Rb\n0.750000 0.000305 0.751286 Rb\n0.250000 0.499694 0.251286 Rb\n0.750000 0.500305 0.748714 Rb\n0.250000 0.751635 0.583305 Rb\n0.750000 0.248365 0.416695 Rb\n0.250000 0.251635 0.916695 Rb\n0.750000 0.748365 0.083305 Rb\n0.250000 0.750400 0.916624 Te\n0.750000 0.249600 0.083376 Te\n0.250000 0.250400 0.583376 Te\n0.750000 0.749600 0.416624 Te\n",
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],
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"volume": 499.3578040443069,
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"formula_full": "Rb8 Te4",
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"spacegroup": 194
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{
"id": "jvasp-29652",
"created_at": "2022-09-04T14:38:14.278116Z",
"updated_at": "2022-09-04T14:38:14.278127Z",
"structure_string": "Yb4 P20\n1.0\n5.570950 -0.023980 0.000000\n-1.247751 5.369555 0.000000\n0.000000 0.000000 16.710223\nYb P\n4 20\ndirect\n0.026773 0.115395 0.508154 Yb\n0.986347 0.422239 0.736512 Yb\n0.973227 0.884605 0.008154 Yb\n0.013653 0.577760 0.236512 Yb\n0.213631 0.126444 0.240459 P\n0.341785 0.169513 0.657573 P\n0.572672 0.203354 0.178069 P\n0.339462 0.627580 0.372537 P\n0.340756 0.222900 0.364687 P\n0.587392 0.719565 0.560718 P\n0.333984 0.648915 0.090493 P\n0.666016 0.351084 0.590493 P\n0.736442 0.213151 0.366673 P\n0.660538 0.372420 0.872537 P\n0.658215 0.830486 0.157573 P\n0.412608 0.280435 0.060718 P\n0.281112 0.172731 0.840694 P\n0.659244 0.777099 0.864687 P\n0.786369 0.873555 0.740459 P\n0.427328 0.796645 0.678068 P\n0.263558 0.786848 0.866672 P\n0.718887 0.827268 0.340694 P\n0.229851 0.665882 0.497532 P\n0.770149 0.334117 0.997532 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Yb",
"P"
],
"chemical_system": "P-Yb",
"density": 4.361611647220934,
"density_atomic": 0.04806136063699595,
"volume": 499.3616427397946,
"volume_molar": 12.53010876134948,
"formula_full": "Yb4 P20",
"formula_reduced": "YbP5",
"formula_anonymous": "AB5",
"energy_above_hull": 2.5297280333333334,
"spacegroup": 4
}
]
}