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{
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"results": [
{
"id": "mp-1195835",
"created_at": "2022-09-04T14:45:08.686152Z",
"structure_string": "Ga8 Sb4 Te16 Cl28\n1.0\n19.524479 0.000000 0.000000\n0.000000 7.356120 0.000000\n0.000000 6.428417 13.269928\nGa Sb Te Cl\n8 4 16 28\ndirect\n0.279654 0.931120 0.765272 Ga\n0.220346 0.931120 0.265272 Ga\n0.720346 0.068880 0.234728 Ga\n0.779654 0.068880 0.734728 Ga\n0.146837 0.264876 0.555143 Ga\n0.353163 0.264876 0.055143 Ga\n0.853163 0.735124 0.444857 Ga\n0.646837 0.735124 0.944857 Ga\n0.982690 0.180279 0.083791 Sb\n0.517310 0.180279 0.583791 Sb\n0.017310 0.819721 0.916209 Sb\n0.482690 0.819721 0.416209 Sb\n0.920477 0.490533 0.907082 Te\n0.579523 0.490533 0.407082 Te\n0.079523 0.509467 0.092918 Te\n0.420477 0.509467 0.592918 Te\n0.984506 0.440312 0.750165 Te\n0.515494 0.440312 0.250165 Te\n0.015494 0.559688 0.249835 Te\n0.484506 0.559688 0.749835 Te\n0.112375 0.459898 0.817523 Te\n0.387625 0.459898 0.317523 Te\n0.887625 0.540102 0.182477 Te\n0.612375 0.540102 0.682477 Te\n0.101693 0.100271 0.992760 Te\n0.398307 0.100271 0.492760 Te\n0.898307 0.899729 0.007240 Te\n0.601693 0.899729 0.507240 Te\n0.267398 0.760678 0.677674 Cl\n0.232602 0.760678 0.177674 Cl\n0.732602 0.239322 0.322326 Cl\n0.767398 0.239322 0.822326 Cl\n0.386407 0.992246 0.786115 Cl\n0.113593 0.992246 0.286115 Cl\n0.613593 0.007754 0.213885 Cl\n0.886407 0.007754 0.713885 Cl\n0.218466 0.814874 0.902261 Cl\n0.281534 0.814874 0.402261 Cl\n0.781534 0.185126 0.097739 Cl\n0.718466 0.185126 0.597739 Cl\n0.237926 0.254434 0.664248 Cl\n0.262074 0.254434 0.164248 Cl\n0.762074 0.745566 0.335752 Cl\n0.737926 0.745566 0.835752 Cl\n0.093640 0.539835 0.533889 Cl\n0.406360 0.539835 0.033889 Cl\n0.906360 0.460165 0.466111 Cl\n0.593640 0.460165 0.966111 Cl\n0.085029 0.998112 0.637734 Cl\n0.414971 0.998112 0.137734 Cl\n0.914971 0.001888 0.362266 Cl\n0.585029 0.001888 0.862266 Cl\n0.196868 0.287279 0.419426 Cl\n0.303132 0.287279 0.919426 Cl\n0.803132 0.712721 0.580574 Cl\n0.696868 0.712721 0.080574 Cl\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ga",
"Sb",
"Te",
"Cl"
],
"chemical_system": "Cl-Ga-Sb-Te",
"density": 3.5540004295702836,
"density_atomic": 0.02938266620792255,
"volume": 1905.8855858662862,
"volume_molar": 20.49555584025329,
"formula_full": "Ga8 Sb4 Te16 Cl28",
"formula_reduced": "Ga2SbTe4Cl7",
"formula_anonymous": "AB2C4D7",
"energy": -207.66059406,
"energy_per_atom": -3.708224893928571,
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"band_gap": 1.2309,
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"updated_at": "2021-11-28T01:36:51.503000Z",
"spacegroup": 14
},
{
"id": "mp-1203217",
"created_at": "2022-09-04T14:45:08.998610Z",
"structure_string": "Zn8 Cu10 Te6 O36\n1.0\n7.513456 4.422159 -0.470735\n7.513456 -4.422159 -0.470735\n0.056797 0.000000 -10.543493\nZn Cu Te O\n8 10 6 36\ndirect\n0.438778 0.515173 0.799994 Zn\n0.484827 0.561222 0.200006 Zn\n0.127170 0.829648 0.299160 Zn\n0.170352 0.872830 0.700840 Zn\n0.462321 0.133384 0.675653 Zn\n0.866616 0.537679 0.324347 Zn\n0.740789 0.855873 0.175674 Zn\n0.144127 0.259211 0.824326 Zn\n0.987169 0.012831 0.000000 Cu\n0.935887 0.741507 0.801652 Cu\n0.258493 0.064113 0.198348 Cu\n0.341205 0.337935 0.301395 Cu\n0.662065 0.658795 0.698605 Cu\n0.505994 0.199122 0.011011 Cu\n0.800878 0.494006 0.988989 Cu\n0.807529 0.892620 0.510696 Cu\n0.107380 0.192471 0.489304 Cu\n0.621720 0.378280 0.500000 Cu\n0.804451 0.194640 0.250781 Te\n0.805360 0.195549 0.749219 Te\n0.138976 0.537969 0.053210 Te\n0.462031 0.861024 0.946790 Te\n0.145981 0.531997 0.553715 Te\n0.468003 0.854019 0.446285 Te\n0.227866 0.619197 0.684836 O\n0.380803 0.772134 0.315164 O\n0.368682 0.433610 0.455262 O\n0.566390 0.631318 0.544738 O\n0.540585 0.969468 0.072339 O\n0.030532 0.459415 0.927661 O\n0.043307 0.759903 0.953832 O\n0.240097 0.956693 0.046168 O\n0.230104 0.616466 0.185193 O\n0.383534 0.769896 0.814807 O\n0.715293 0.433746 0.308355 O\n0.566254 0.284707 0.691645 O\n0.567853 0.286764 0.185622 O\n0.713236 0.432147 0.814378 O\n0.040922 0.103503 0.315872 O\n0.896497 0.959078 0.684128 O\n0.069238 0.423411 0.426056 O\n0.576589 0.930762 0.573944 O\n0.895109 0.956156 0.191766 O\n0.043844 0.104891 0.808234 O\n0.046024 0.750508 0.451591 O\n0.249492 0.953976 0.548409 O\n0.358119 0.435447 0.951658 O\n0.564553 0.641881 0.048342 O\n0.751484 0.110924 0.913308 O\n0.889076 0.248516 0.086692 O\n0.720694 0.139786 0.414537 O\n0.860214 0.279306 0.585463 O\n0.394493 0.084421 0.852916 O\n0.915579 0.605507 0.147084 O\n0.691845 0.788734 0.353064 O\n0.211266 0.308155 0.646936 O\n0.251740 0.305909 0.144326 O\n0.694091 0.748260 0.855674 O\n0.912099 0.646815 0.641735 O\n0.353185 0.087901 0.358265 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
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"Cu",
"Te",
"O"
],
"chemical_system": "Cu-O-Te-Zn",
"density": 5.927901987405844,
"density_atomic": 0.08566614815179371,
"volume": 700.39334433112,
"volume_molar": 7.029778844881921,
"formula_full": "Zn8 Cu10 Te6 O36",
"formula_reduced": "Zn4Cu5(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -328.51808423,
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"updated_at": "2021-11-28T01:36:46.577000Z",
"spacegroup": 5
},
{
"id": "mp-1019527",
"created_at": "2022-09-04T14:45:13.980222Z",
"structure_string": "Ba12 Y8 B24 O60\n1.0\n-7.217452 7.217452 7.217452\n7.217452 -7.217452 7.217452\n7.217452 7.217452 -7.217452\nBa Y B O\n12 8 24 60\ndirect\n0.119393 0.750000 0.869393 Ba\n0.380607 0.250000 0.630607 Ba\n0.250000 0.630607 0.380607 Ba\n0.750000 0.869393 0.119393 Ba\n0.869393 0.119393 0.750000 Ba\n0.630607 0.380607 0.250000 Ba\n0.880607 0.250000 0.130607 Ba\n0.619393 0.750000 0.369393 Ba\n0.750000 0.369393 0.619393 Ba\n0.250000 0.130607 0.880607 Ba\n0.130607 0.880607 0.250000 Ba\n0.369393 0.619393 0.750000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.804198 0.628373 0.548138 B\n0.919765 0.871627 0.675825 B\n0.695802 0.243940 0.824175 B\n0.580235 0.256060 0.951862 B\n0.256060 0.951862 0.580235 B\n0.243940 0.824175 0.695802 B\n0.871627 0.675825 0.919765 B\n0.628373 0.548138 0.804198 B\n0.675825 0.919765 0.871627 B\n0.548138 0.804198 0.628373 B\n0.951862 0.580235 0.256060 B\n0.824175 0.695802 0.243940 B\n0.195802 0.371627 0.451862 B\n0.080235 0.128373 0.324175 B\n0.304198 0.756060 0.175825 B\n0.419765 0.743940 0.048138 B\n0.743940 0.048138 0.419765 B\n0.756060 0.175825 0.304198 B\n0.128373 0.324175 0.080235 B\n0.371627 0.451862 0.195802 B\n0.324175 0.080235 0.128373 B\n0.451862 0.195802 0.371627 B\n0.048138 0.419765 0.743940 B\n0.175825 0.304198 0.756060 B\n0.679990 0.609516 0.488196 O\n0.878679 0.890484 0.570474 O\n0.820010 0.308205 0.929526 O\n0.621321 0.191794 0.011804 O\n0.191795 0.011804 0.621321 O\n0.308206 0.929526 0.820010 O\n0.890484 0.570474 0.878679 O\n0.609516 0.488196 0.679990 O\n0.570474 0.878679 0.890484 O\n0.488196 0.679990 0.609516 O\n0.011804 0.621321 0.191795 O\n0.929526 0.820010 0.308206 O\n0.320010 0.390484 0.511804 O\n0.121321 0.109516 0.429526 O\n0.179990 0.691794 0.070474 O\n0.378679 0.808205 0.988196 O\n0.808206 0.988196 0.378679 O\n0.691795 0.070474 0.179990 O\n0.109516 0.429526 0.121321 O\n0.390484 0.511804 0.320010 O\n0.429526 0.121321 0.109516 O\n0.511804 0.320010 0.390484 O\n0.988196 0.378679 0.808206 O\n0.070474 0.179990 0.691795 O\n0.908361 0.750000 0.658361 O\n0.591639 0.250000 0.841639 O\n0.250000 0.841639 0.591639 O\n0.750000 0.658361 0.908361 O\n0.658361 0.908361 0.750000 O\n0.841639 0.591639 0.250000 O\n0.091639 0.250000 0.341639 O\n0.408361 0.750000 0.158361 O\n0.750000 0.158361 0.408361 O\n0.250000 0.341639 0.091639 O\n0.341639 0.091639 0.250000 O\n0.158361 0.408361 0.750000 O\n0.832279 0.530228 0.508510 O\n0.978282 0.969772 0.802050 O\n0.667722 0.176232 0.697950 O\n0.521718 0.323768 0.991490 O\n0.323768 0.991490 0.521718 O\n0.176232 0.697950 0.667721 O\n0.969772 0.802050 0.978282 O\n0.530228 0.508510 0.832279 O\n0.802050 0.978282 0.969772 O\n0.508510 0.832278 0.530228 O\n0.991490 0.521718 0.323768 O\n0.697950 0.667721 0.176232 O\n0.167722 0.469772 0.491490 O\n0.021718 0.030228 0.197950 O\n0.332278 0.823768 0.302050 O\n0.478282 0.676232 0.008510 O\n0.676232 0.008510 0.478282 O\n0.823768 0.302050 0.332278 O\n0.030228 0.197950 0.021718 O\n0.469772 0.491490 0.167722 O\n0.197950 0.021718 0.030228 O\n0.491490 0.167721 0.469772 O\n0.008510 0.478282 0.676232 O\n0.302050 0.332278 0.823768 O\n",
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"elements": [
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],
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"volume": 1503.8748764686488,
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"formula_full": "Ba12 Y8 B24 O60",
"formula_reduced": "Ba3Y2(B2O5)3",
"formula_anonymous": "A2B3C6D15",
"energy": -874.4541398499999,
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},
{
"id": "mp-1034659",
"created_at": "2022-09-04T14:45:10.447253Z",
"structure_string": "Na1 Mg14 Si1 O16\n1.0\n8.543101 0.000000 -0.000000\n-0.000000 8.543101 -0.000000\n-0.000000 0.000000 4.301251\nNa Mg Si O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.253219 0.500000 Mg\n0.000000 0.746781 0.500000 Mg\n0.500000 0.254808 0.500000 Mg\n0.500000 0.745192 0.500000 Mg\n0.253219 -0.000000 0.500000 Mg\n0.254808 0.500000 0.500000 Mg\n0.746781 -0.000000 0.500000 Mg\n0.745192 0.500000 0.500000 Mg\n0.255461 0.255461 0.000000 Mg\n0.255461 0.744539 0.000000 Mg\n0.744539 0.255461 -0.000000 Mg\n0.744539 0.744539 0.000000 Mg\n0.000000 -0.000000 0.000000 Si\n0.233754 -0.000000 0.000000 O\n0.233372 0.500000 0.000000 O\n0.766246 -0.000000 -0.000000 O\n0.766628 0.500000 -0.000000 O\n0.248430 0.248430 0.500000 O\n0.248430 0.751570 0.500000 O\n0.751570 0.248430 0.500000 O\n0.751570 0.751570 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.233754 -0.000000 O\n0.000000 0.766246 0.000000 O\n0.500000 0.233372 -0.000000 O\n0.500000 0.766628 0.000000 O\n",
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],
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"density_atomic": 0.10193518375063709,
"volume": 313.9249748966092,
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"formula_full": "Na1 Mg14 Si1 O16",
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"updated_at": "2021-11-28T01:36:57.960000Z",
"spacegroup": 123
},
{
"id": "mp-1079194",
"created_at": "2022-09-04T14:45:04.164523Z",
"structure_string": "K2 Pt1 O6\n1.0\n4.660136 -3.265067 0.000000\n4.660136 3.265067 0.000000\n2.372507 0.000000 5.171919\nK Pt O\n2 1 6\ndirect\n0.720178 0.720178 0.720178 K\n0.279822 0.279822 0.279822 K\n0.000000 0.000000 0.000000 Pt\n0.181934 0.837840 0.723792 O\n0.837840 0.723792 0.181934 O\n0.723792 0.181934 0.837840 O\n0.818066 0.162160 0.276208 O\n0.162160 0.276208 0.818066 O\n0.276208 0.818066 0.162160 O\n",
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],
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"density": 3.8960897928117686,
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"volume": 157.38828351137892,
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"formula_full": "K2 Pt1 O6",
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"formula_anonymous": "AB2C6",
"energy": -44.28897603,
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"updated_at": "2021-11-28T01:36:50.752000Z",
"spacegroup": 148
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{
"id": "mp-1113892",
"created_at": "2022-09-04T14:45:09.706473Z",
"structure_string": "K1 Rb2 As1 F6\n1.0\n0.000000 4.621346 4.621346\n4.621346 0.000000 4.621346\n4.621346 4.621346 0.000000\nK Rb As F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.775729 0.224271 0.224271 F\n0.224271 0.224271 0.775729 F\n0.224271 0.775729 0.775729 F\n0.224271 0.775729 0.224271 F\n0.775729 0.224271 0.775729 F\n0.775729 0.775729 0.224271 F\n",
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"formula_full": "K1 Rb2 As1 F6",
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{
"id": "mp-1190996",
"created_at": "2022-09-04T14:45:04.580956Z",
"structure_string": "Cs2 Gd4 Cu6 Se10\n1.0\n2.082676 -7.373136 0.000000\n2.082676 7.373136 0.000000\n0.000000 0.000000 17.568869\nCs Gd Cu Se\n2 4 6 10\ndirect\n0.561090 0.438910 0.250000 Cs\n0.438910 0.561090 0.750000 Cs\n0.692194 0.307806 0.908655 Gd\n0.307806 0.692194 0.091345 Gd\n0.692194 0.307806 0.591345 Gd\n0.307806 0.692194 0.408655 Gd\n0.841573 0.158427 0.250000 Cu\n0.158427 0.841573 0.750000 Cu\n0.916437 0.083563 0.968427 Cu\n0.083563 0.916437 0.031573 Cu\n0.916437 0.083563 0.531573 Cu\n0.083563 0.916437 0.468427 Cu\n0.939814 0.060186 0.388839 Se\n0.060186 0.939814 0.611161 Se\n0.939814 0.060186 0.111161 Se\n0.060186 0.939814 0.888839 Se\n0.263526 0.736474 0.250000 Se\n0.736474 0.263526 0.750000 Se\n0.667200 0.332800 0.430156 Se\n0.332800 0.667200 0.569844 Se\n0.667200 0.332800 0.069844 Se\n0.332800 0.667200 0.930156 Se\n",
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],
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