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{
"count": 1013513,
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"results": [
{
"id": "oqmd-46002",
"created_at": "2022-09-04T15:33:32.014152Z",
"updated_at": "2022-09-04T15:33:32.014186Z",
"structure_string": "P32 Se24\n1.0\n11.554678 0.000000 0.000000\n0.000000 10.303384 0.000000\n0.000000 0.000000 14.495325\nP Se\n32 24\ndirect\n0.028830 0.249999 0.003427 P\n0.530627 0.750000 0.033898 P\n0.234766 0.140927 0.160500 P\n0.234766 0.359072 0.160500 P\n0.284056 0.750000 0.173846 P\n0.096476 0.249999 0.237410 P\n0.426825 0.641276 0.245640 P\n0.426825 0.858725 0.245640 P\n0.926825 0.641276 0.254360 P\n0.926825 0.858725 0.254360 P\n0.596475 0.249999 0.262591 P\n0.784056 0.750000 0.326154 P\n0.734765 0.140927 0.339500 P\n0.734765 0.359072 0.339500 P\n0.030627 0.750000 0.466103 P\n0.528830 0.249999 0.496573 P\n0.471170 0.750000 0.503427 P\n0.969373 0.249999 0.533897 P\n0.265235 0.640927 0.660500 P\n0.265235 0.859073 0.660500 P\n0.215944 0.249999 0.673846 P\n0.403524 0.750000 0.737409 P\n0.073175 0.141276 0.745640 P\n0.073175 0.358724 0.745640 P\n0.573175 0.141276 0.754360 P\n0.573175 0.358724 0.754360 P\n0.903525 0.750000 0.762591 P\n0.715944 0.249999 0.826155 P\n0.765235 0.640927 0.839500 P\n0.765235 0.859073 0.839500 P\n0.469374 0.249999 0.966102 P\n0.971170 0.750000 0.996572 P\n0.333802 0.750000 0.022822 Se\n0.153599 0.081594 0.024998 Se\n0.153599 0.418406 0.024998 Se\n0.552852 0.581655 0.134021 Se\n0.552852 0.918344 0.134021 Se\n0.940166 0.249999 0.143661 Se\n0.440166 0.249999 0.356339 Se\n0.052851 0.581655 0.365979 Se\n0.052851 0.918344 0.365979 Se\n0.653599 0.081594 0.475002 Se\n0.653599 0.418406 0.475002 Se\n0.833802 0.750000 0.477178 Se\n0.166198 0.249999 0.522821 Se\n0.346401 0.581593 0.524998 Se\n0.346401 0.918406 0.524998 Se\n0.947148 0.081656 0.634022 Se\n0.947148 0.418345 0.634022 Se\n0.559834 0.750000 0.643661 Se\n0.059835 0.750000 0.856339 Se\n0.447148 0.081656 0.865978 Se\n0.447148 0.418345 0.865978 Se\n0.846401 0.581593 0.975001 Se\n0.846401 0.918406 0.975001 Se\n0.666199 0.249999 0.977178 Se\n",
"nsites": 56,
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"elements": [
"P",
"Se"
],
"chemical_system": "P-Se",
"density": 2.7772174616801015,
"density_atomic": 0.032450570519508455,
"volume": 1725.7015548103918,
"volume_molar": 18.557888701462563,
"formula_full": "P32 Se24",
"formula_reduced": "P4Se3",
"formula_anonymous": "A3B4",
"formation_energy": -0.196153460298535,
"spacegroup": 62
},
{
"id": "oqmd-1202076",
"created_at": "2022-09-04T15:36:46.414446Z",
"updated_at": "2022-09-04T15:36:46.414472Z",
"structure_string": "Pb32 S32\n1.0\n8.476102 4.893680 6.920708\n-8.476102 4.893680 6.920708\n0.000000 -9.787360 6.920708\nPb S\n32 32\ndirect\n0.250714 0.500179 0.000000 Pb\n0.750713 0.999822 0.000000 Pb\n0.500082 0.749287 0.000179 Pb\n0.001093 0.250552 0.000185 Pb\n0.250552 0.000185 0.001093 Pb\n0.499821 0.499919 0.249287 Pb\n0.999815 0.501093 0.249448 Pb\n0.749546 0.750454 0.249545 Pb\n0.750415 0.250415 0.249585 Pb\n0.249585 0.750415 0.250415 Pb\n0.250454 0.250454 0.250454 Pb\n0.000185 0.001093 0.250552 Pb\n0.500179 0.000000 0.250714 Pb\n0.749448 0.500185 0.498907 Pb\n0.998906 0.750552 0.499815 Pb\n0.499919 0.249287 0.499821 Pb\n0.249287 0.499821 0.499919 Pb\n0.749287 0.000179 0.500082 Pb\n0.000000 0.250714 0.500179 Pb\n0.498907 0.749448 0.500185 Pb\n0.249448 0.999815 0.501093 Pb\n0.000179 0.500082 0.749287 Pb\n0.500185 0.498907 0.749448 Pb\n0.750454 0.249545 0.749546 Pb\n0.749585 0.749585 0.749585 Pb\n0.250415 0.249585 0.750415 Pb\n0.249545 0.749546 0.750454 Pb\n0.499815 0.998906 0.750552 Pb\n0.999822 0.000000 0.750713 Pb\n0.750552 0.499815 0.998906 Pb\n0.501093 0.249448 0.999815 Pb\n0.000000 0.750713 0.999822 Pb\n0.499761 0.500239 0.000239 S\n0.750446 0.250443 0.000279 S\n0.750542 0.750551 0.000284 S\n0.999604 0.499604 0.000395 S\n0.500283 0.749458 0.249448 S\n0.250551 0.499716 0.249458 S\n0.750443 0.499722 0.249554 S\n0.999721 0.250446 0.249557 S\n0.000279 0.750446 0.250443 S\n0.249557 0.999721 0.250446 S\n0.749449 0.999716 0.250542 S\n0.499716 0.249458 0.250551 S\n0.000395 0.999604 0.499604 S\n0.249458 0.250551 0.499716 S\n0.249554 0.750443 0.499722 S\n0.500239 0.000239 0.499761 S\n0.000239 0.499761 0.500239 S\n0.749554 0.749557 0.500278 S\n0.749458 0.249448 0.500283 S\n0.500396 0.500396 0.500396 S\n0.999716 0.250542 0.749449 S\n0.249448 0.500283 0.749458 S\n0.749557 0.500278 0.749554 S\n0.500278 0.749554 0.749557 S\n0.499722 0.249554 0.750443 S\n0.250443 0.000279 0.750446 S\n0.750551 0.000284 0.750542 S\n0.000284 0.750542 0.750551 S\n0.499604 0.000395 0.999604 S\n0.250542 0.749449 0.999716 S\n0.250446 0.249557 0.999721 S\n0.999762 0.999762 0.999762 S\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 7.3815018372391705,
"density_atomic": 0.03715749741869033,
"volume": 1722.3980204815357,
"volume_molar": 16.207067693883083,
"formula_full": "Pb32 S32",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"formation_energy": -0.684232391537928,
"spacegroup": 225
},
{
"id": "oqmd-1364339",
"created_at": "2022-09-04T15:46:52.351382Z",
"updated_at": "2022-09-04T15:46:52.351398Z",
"structure_string": "Ba10 Sb16 S34\n1.0\n7.100775 -6.072319 0.000000\n7.100775 6.072319 0.000000\n-4.945940 0.000000 19.967327\nBa S Sb\n10 34 16\ndirect\n0.850837 0.697507 0.062180 Ba\n0.141726 0.408394 0.189219 Ba\n0.790417 0.209583 0.250000 Ba\n0.591606 0.858274 0.310781 Ba\n0.302493 0.149163 0.437820 Ba\n0.697507 0.850837 0.562180 Ba\n0.408394 0.141726 0.689219 Ba\n0.209583 0.790417 0.750000 Ba\n0.858274 0.591606 0.810781 Ba\n0.149163 0.302493 0.937820 Ba\n0.510995 0.685844 0.001609 S\n0.182235 0.560282 0.062722 S\n0.101919 0.144078 0.065430 S\n0.734384 0.032047 0.100841 S\n0.807334 0.420424 0.130230 S\n0.443913 0.906521 0.160568 S\n0.465607 0.309002 0.172867 S\n0.869969 0.842967 0.234911 S\n0.270113 0.729887 0.250000 S\n0.157033 0.130031 0.265089 S\n0.690998 0.534393 0.327133 S\n0.093479 0.556087 0.339432 S\n0.579576 0.192666 0.369770 S\n0.967953 0.265616 0.399159 S\n0.855922 0.898081 0.434570 S\n0.439718 0.817765 0.437278 S\n0.314156 0.489005 0.498391 S\n0.685844 0.510995 0.501609 S\n0.560282 0.182235 0.562722 S\n0.144078 0.101919 0.565430 S\n0.032047 0.734384 0.600841 S\n0.420424 0.807334 0.630230 S\n0.906521 0.443913 0.660568 S\n0.309002 0.465607 0.672867 S\n0.842967 0.869969 0.734911 S\n0.729887 0.270113 0.750000 S\n0.130031 0.157033 0.765089 S\n0.534393 0.690998 0.827133 S\n0.556087 0.093479 0.839432 S\n0.192666 0.579576 0.869770 S\n0.265616 0.967953 0.899159 S\n0.898081 0.855922 0.934570 S\n0.817765 0.439718 0.937278 S\n0.489005 0.314156 0.998391 S\n0.829426 0.212001 0.037671 Sb\n0.457793 0.092325 0.085313 Sb\n0.458847 0.519479 0.092374 Sb\n0.177010 0.926141 0.173650 Sb\n0.073859 0.822990 0.326350 Sb\n0.480521 0.541153 0.407626 Sb\n0.907675 0.542207 0.414687 Sb\n0.787999 0.170574 0.462329 Sb\n0.212001 0.829426 0.537671 Sb\n0.092325 0.457793 0.585313 Sb\n0.519479 0.458847 0.592374 Sb\n0.926141 0.177010 0.673650 Sb\n0.822990 0.073859 0.826350 Sb\n0.541153 0.480521 0.907626 Sb\n0.542207 0.907675 0.914687 Sb\n0.170574 0.787999 0.962329 Sb\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ba",
"S",
"Sb"
],
"chemical_system": "Ba-S-Sb",
"density": 4.25440575297152,
"density_atomic": 0.03484504216581891,
"volume": 1721.9092378902826,
"volume_molar": 17.28263301086601,
"formula_full": "Ba10 Sb16 S34",
"formula_reduced": "Ba5Sb8S17",
"formula_anonymous": "A5B8C17",
"formation_energy": -1.07014209627424,
"spacegroup": 15
},
{
"id": "oqmd-1361061",
"created_at": "2022-09-04T15:46:34.983765Z",
"updated_at": "2022-09-04T15:46:34.983795Z",
"structure_string": "Pd24 O48\n1.0\n0.000000 9.509811 9.509811\n9.509811 0.000000 9.509811\n9.509811 9.509811 0.000000\nO Pd\n48 24\ndirect\n0.749497 0.482552 0.018455 O\n0.482552 0.749497 0.018455 O\n0.749497 0.749497 0.018455 O\n0.461686 0.038314 0.038314 O\n0.038314 0.461686 0.038314 O\n0.461686 0.461686 0.038314 O\n0.500000 0.500000 0.233055 O\n0.766945 0.500000 0.233055 O\n0.500000 0.766945 0.233055 O\n0.517448 0.250503 0.250503 O\n0.981545 0.250503 0.250503 O\n0.250503 0.517448 0.250503 O\n0.981545 0.517448 0.250503 O\n0.250503 0.981545 0.250503 O\n0.517448 0.981545 0.250503 O\n0.038314 0.038314 0.461686 O\n0.461686 0.038314 0.461686 O\n0.038314 0.461686 0.461686 O\n0.749497 0.018455 0.482552 O\n0.018455 0.749497 0.482552 O\n0.749497 0.749497 0.482552 O\n0.500000 0.233055 0.500000 O\n0.766945 0.233055 0.500000 O\n0.233055 0.500000 0.500000 O\n0.766945 0.500000 0.500000 O\n0.233055 0.766945 0.500000 O\n0.500000 0.766945 0.500000 O\n0.250503 0.250503 0.517448 O\n0.981545 0.250503 0.517448 O\n0.250503 0.981545 0.517448 O\n0.961686 0.538314 0.538314 O\n0.538314 0.961686 0.538314 O\n0.961686 0.961686 0.538314 O\n0.482552 0.018455 0.749497 O\n0.749497 0.018455 0.749497 O\n0.018455 0.482552 0.749497 O\n0.749497 0.482552 0.749497 O\n0.018455 0.749497 0.749497 O\n0.482552 0.749497 0.749497 O\n0.500000 0.233055 0.766945 O\n0.233055 0.500000 0.766945 O\n0.500000 0.500000 0.766945 O\n0.538314 0.538314 0.961686 O\n0.961686 0.538314 0.961686 O\n0.538314 0.961686 0.961686 O\n0.250503 0.250503 0.981545 O\n0.517448 0.250503 0.981545 O\n0.250503 0.517448 0.981545 O\n0.580955 0.580955 0.060872 Pd\n0.777218 0.580955 0.060872 Pd\n0.580955 0.777218 0.060872 Pd\n0.419045 0.419045 0.222782 Pd\n0.939128 0.419045 0.222782 Pd\n0.419045 0.939128 0.222782 Pd\n0.419045 0.222782 0.419045 Pd\n0.939128 0.222782 0.419045 Pd\n0.222782 0.419045 0.419045 Pd\n0.939128 0.419045 0.419045 Pd\n0.222782 0.939128 0.419045 Pd\n0.419045 0.939128 0.419045 Pd\n0.580955 0.060872 0.580955 Pd\n0.777218 0.060872 0.580955 Pd\n0.060872 0.580955 0.580955 Pd\n0.777218 0.580955 0.580955 Pd\n0.060872 0.777218 0.580955 Pd\n0.580955 0.777218 0.580955 Pd\n0.060872 0.580955 0.777218 Pd\n0.580955 0.060872 0.777218 Pd\n0.580955 0.580955 0.777218 Pd\n0.419045 0.222782 0.939128 Pd\n0.222782 0.419045 0.939128 Pd\n0.419045 0.419045 0.939128 Pd\n",
"nsites": 72,
"nelements": 2,
"elements": [
"O",
"Pd"
],
"chemical_system": "O-Pd",
"density": 3.207079797968245,
"density_atomic": 0.04185880670528453,
"volume": 1720.0681449648264,
"volume_molar": 14.386795119125376,
"formula_full": "Pd24 O48",
"formula_reduced": "PdO2",
"formula_anonymous": "AB2",
"formation_energy": 0.0670977214974968,
"spacegroup": 225
},
{
"id": "oqmd-39095",
"created_at": "2022-09-04T15:33:36.704197Z",
"updated_at": "2022-09-04T15:33:36.704225Z",
"structure_string": "Sn4 P8 Cl40 O8\n1.0\n14.710280 0.000000 0.000000\n0.000000 14.497635 0.000000\n0.000000 0.000000 8.042229\nCl O P Sn\n40 8 8 4\ndirect\n0.649548 0.050995 0.000000 Cl\n0.027331 0.144898 0.000000 Cl\n0.489061 0.356723 0.000000 Cl\n0.087805 0.396065 0.000000 Cl\n0.912195 0.603935 0.000000 Cl\n0.510939 0.643277 0.000000 Cl\n0.972669 0.855102 0.000000 Cl\n0.350452 0.949006 0.000000 Cl\n0.344103 0.475475 0.196723 Cl\n0.655897 0.524525 0.196723 Cl\n0.415580 0.125903 0.197255 Cl\n0.584420 0.874098 0.197255 Cl\n0.681206 0.261467 0.208090 Cl\n0.318794 0.738534 0.208090 Cl\n0.181206 0.238533 0.291909 Cl\n0.818794 0.761466 0.291909 Cl\n0.915580 0.374098 0.302746 Cl\n0.084420 0.625902 0.302746 Cl\n0.844103 0.024525 0.303277 Cl\n0.155897 0.975476 0.303277 Cl\n0.587805 0.103935 0.499999 Cl\n0.989061 0.143277 0.499999 Cl\n0.527331 0.355102 0.499999 Cl\n0.149548 0.449006 0.499999 Cl\n0.850452 0.550995 0.499999 Cl\n0.472669 0.644898 0.499999 Cl\n0.010939 0.856723 0.499999 Cl\n0.412195 0.896065 0.499999 Cl\n0.844103 0.024525 0.696724 Cl\n0.155897 0.975476 0.696724 Cl\n0.915580 0.374098 0.697254 Cl\n0.084420 0.625902 0.697254 Cl\n0.181206 0.238533 0.708091 Cl\n0.818794 0.761466 0.708091 Cl\n0.681206 0.261467 0.791910 Cl\n0.318794 0.738534 0.791910 Cl\n0.415580 0.125903 0.802745 Cl\n0.584420 0.874098 0.802745 Cl\n0.344103 0.475475 0.803277 Cl\n0.655897 0.524525 0.803277 Cl\n0.248177 0.116569 0.000000 O\n0.299266 0.312176 0.000000 O\n0.700734 0.687824 0.000000 O\n0.751823 0.883430 0.000000 O\n0.799266 0.187824 0.499999 O\n0.748177 0.383431 0.499999 O\n0.251823 0.616570 0.499999 O\n0.200734 0.812177 0.499999 O\n0.344879 0.085492 0.000000 P\n0.359699 0.394357 0.000000 P\n0.640301 0.605644 0.000000 P\n0.655121 0.914508 0.000000 P\n0.859699 0.105643 0.499999 P\n0.844879 0.414508 0.499999 P\n0.155121 0.585491 0.499999 P\n0.140301 0.894357 0.499999 P\n0.155167 0.245908 0.000000 Sn\n0.844833 0.754092 0.000000 Sn\n0.655167 0.254092 0.499999 Sn\n0.344833 0.745909 0.499999 Sn\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Cl",
"O",
"P",
"Sn"
],
"chemical_system": "Cl-O-P-Sn",
"density": 2.196546002671994,
"density_atomic": 0.034982972945793465,
"volume": 1715.1200983681608,
"volume_molar": 17.21449108779685,
"formula_full": "Sn4 P8 Cl40 O8",
"formula_reduced": "SnP2(Cl5O)2",
"formula_anonymous": "AB2C2D10",
"formation_energy": -1.37199398384799,
"spacegroup": 58
},
{
"id": "oqmd-60559",
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"id": "oqmd-650799",
"created_at": "2022-09-04T15:32:00.305120Z",
"updated_at": "2022-09-04T15:32:00.305137Z",
"structure_string": "Ba22 Sb20\n1.0\n12.829478 0.000000 0.000000\n0.000000 13.369480 0.000000\n-6.414739 -6.684740 9.917966\nBa Sb\n22 20\ndirect\n0.326318 0.336002 0.000000 Ba\n0.673682 0.336002 0.000000 Ba\n0.326318 0.663997 0.000000 Ba\n0.673682 0.663997 0.000000 Ba\n0.427831 0.099835 0.199670 Ba\n0.771839 0.099835 0.199670 Ba\n0.110107 0.433307 0.220213 Ba\n0.110107 0.786906 0.220213 Ba\n0.148191 0.148191 0.296381 Ba\n0.686860 0.435202 0.373721 Ba\n0.686860 0.938519 0.373721 Ba\n0.446967 0.696215 0.392430 Ba\n0.945463 0.696215 0.392430 Ba\n0.054537 0.303785 0.607570 Ba\n0.553033 0.303785 0.607570 Ba\n0.313140 0.061482 0.626280 Ba\n0.313140 0.564798 0.626280 Ba\n0.851810 0.851810 0.703619 Ba\n0.889894 0.213094 0.779787 Ba\n0.889894 0.566693 0.779787 Ba\n0.228161 0.900165 0.800329 Ba\n0.572169 0.900165 0.800329 Ba\n0.109811 0.130419 0.000000 Sb\n0.890189 0.130419 0.000000 Sb\n0.500000 0.151304 0.000000 Sb\n0.114960 0.500000 0.000000 Sb\n0.885040 0.500000 0.000000 Sb\n0.500000 0.848696 0.000000 Sb\n0.109811 0.869581 0.000000 Sb\n0.890189 0.869581 0.000000 Sb\n0.613705 0.613705 0.227411 Sb\n0.398203 0.395173 0.369061 Sb\n0.970858 0.395173 0.369061 Sb\n0.398203 0.973888 0.369061 Sb\n0.970858 0.973888 0.369061 Sb\n0.744705 0.244705 0.489410 Sb\n0.255295 0.755295 0.510590 Sb\n0.029143 0.026112 0.630940 Sb\n0.601797 0.026112 0.630940 Sb\n0.029143 0.604827 0.630940 Sb\n0.601797 0.604827 0.630940 Sb\n0.386294 0.386294 0.772589 Sb\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Ba",
"Sb"
],
"chemical_system": "Ba-Sb",
"density": 5.326092476124835,
"density_atomic": 0.024688981428569273,
"volume": 1701.1637406555376,
"volume_molar": 24.39201786198996,
"formula_full": "Ba22 Sb20",
"formula_reduced": "Ba11Sb10",
"formula_anonymous": "A10B11",
"formation_energy": -1.01239546666667,
"spacegroup": 71
}
]
}