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{
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"structure_string": "Ba6 Ti3 Fe3 O18\n1.0\n5.681641 -0.000000 0.000000\n-2.840820 4.920446 0.000000\n-0.000000 -0.000000 13.850197\nBa Ti Fe O\n6 3 3 18\ndirect\n0.666667 0.333334 0.589891 Ba\n0.333334 0.666667 0.407680 Ba\n0.333334 0.666667 0.090316 Ba\n0.666667 0.333334 0.903997 Ba\n0.000000 0.000000 0.746983 Ba\n0.000000 0.000000 0.251151 Ba\n0.666667 0.333334 0.154107 Ti\n0.000000 0.000000 0.495715 Ti\n0.000000 0.000000 0.994052 Ti\n0.333334 0.666667 0.840077 Fe\n0.666667 0.333334 0.343082 Fe\n0.333334 0.666667 0.656506 Fe\n0.168492 0.336985 0.917310 O\n0.518508 0.037016 0.255020 O\n0.044133 0.522067 0.750386 O\n0.477934 0.522067 0.750386 O\n0.477934 0.955867 0.750386 O\n0.663016 0.831509 0.917310 O\n0.168492 0.831509 0.917310 O\n0.331067 0.165534 0.080625 O\n0.659349 0.829675 0.584411 O\n0.834467 0.668934 0.080625 O\n0.334053 0.167027 0.421446 O\n0.832973 0.167027 0.421446 O\n0.832973 0.665948 0.421446 O\n0.518508 0.481493 0.255020 O\n0.170326 0.829675 0.584411 O\n0.170326 0.340652 0.584411 O\n0.834466 0.165534 0.080625 O\n0.962984 0.481493 0.255020 O\n",
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{
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"structure_string": "Ba4 Fe2 Co2 Cl2 F14\n1.0\n5.785771 0.000000 0.000000\n-0.000000 7.279488 2.239135\n-0.000000 0.043330 8.863821\nBa Fe Co Cl F\n4 2 2 2 14\ndirect\n0.250000 0.676832 0.586723 Ba\n0.750000 0.323168 0.413277 Ba\n0.250000 0.705506 0.068243 Ba\n0.750000 0.294495 0.931758 Ba\n0.250000 0.176099 0.732113 Fe\n0.750000 0.823901 0.267888 Fe\n0.250000 0.177949 0.183769 Co\n0.750000 0.822051 0.816231 Co\n0.250000 0.119721 0.477265 Cl\n0.750000 0.880279 0.522736 Cl\n0.507412 0.640595 0.344010 F\n0.007412 0.359406 0.655990 F\n0.493411 0.374912 0.159725 F\n0.993411 0.625089 0.840275 F\n0.506589 0.625089 0.840275 F\n0.006589 0.374912 0.159725 F\n0.750000 0.756968 0.065251 F\n0.990496 -0.000100 0.177273 F\n0.509504 -0.000100 0.177273 F\n0.009504 0.000100 0.822727 F\n-0.007412 0.640595 0.344010 F\n0.250000 0.243033 0.934749 F\n0.490496 0.000100 0.822727 F\n0.492587 0.359406 0.655990 F\n",
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{
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"structure_string": "Mn1 Co3 O8\n1.0\n1.624218 -2.473384 -4.836654\n1.624218 -5.432390 -0.000000\n-3.064208 -3.875166 -2.370779\nMn Co O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.500000 0.500000 -0.000001 Co\n0.239448 0.239449 0.785333 O\n0.735770 0.239449 0.785333 O\n0.239449 0.735770 0.785333 O\n0.736236 0.736237 0.791289 O\n0.263764 0.263764 0.208711 O\n0.760551 0.264230 0.214667 O\n0.264230 0.760552 0.214667 O\n0.760551 0.760552 0.214667 O\n",
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{
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"structure_string": "Ba3 In2 Mo1 O9\n1.0\n5.932418 -0.000000 0.000000\n-2.966209 5.137625 0.000000\n-0.000000 -0.000000 7.257039\nBa In Mo O\n3 2 1 9\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333334 0.815316 Ba\n0.333334 0.666667 0.184685 Ba\n0.666667 0.333334 0.332309 In\n0.333334 0.666667 0.667691 In\n0.000000 0.000000 0.000000 Mo\n0.689751 0.844876 0.848120 O\n0.310250 0.155125 0.151881 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.155124 0.310250 0.848120 O\n0.844876 0.689751 0.151881 O\n0.500000 0.500000 0.500000 O\n0.155125 0.844876 0.848120 O\n0.844876 0.155125 0.151881 O\n",
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{
"id": "jvasp-120551",
"created_at": "2022-09-04T14:38:53.204987Z",
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"structure_string": "Ba4 Co8 Br2 O14\n1.0\n5.659633 0.010709 1.060905\n2.721096 4.962580 1.060905\n-0.053367 -0.031669 15.887631\nBa Co Br O\n4 8 2 14\ndirect\n0.429984 0.435519 0.702135 Ba\n0.564481 0.570016 0.297865 Ba\n0.283248 0.288709 0.141502 Ba\n0.711290 0.716752 0.858497 Ba\n-0.002826 0.502826 0.499998 Co\n-0.002830 0.002829 0.500000 Co\n0.497174 0.002826 0.500002 Co\n0.100705 0.106225 0.689975 Co\n0.893775 0.899294 0.310024 Co\n0.779622 0.785184 0.653103 Co\n0.214816 0.220378 0.346896 Co\n0.497191 0.502809 0.500000 Co\n0.357635 0.363080 0.919418 Br\n0.636920 0.642365 0.080582 Br\n0.339053 0.887116 0.431836 O\n0.443148 0.917177 0.725719 O\n0.911656 0.448687 0.725705 O\n0.911644 0.917162 0.725715 O\n0.551313 0.088343 0.274294 O\n0.082823 0.556852 0.274280 O\n0.082838 0.088356 0.274285 O\n0.852038 0.857704 0.435277 O\n0.142296 0.147962 0.564723 O\n0.112884 0.660947 0.568163 O\n0.655296 0.118522 0.568169 O\n0.655301 0.660956 0.568170 O\n0.881478 0.344704 0.431831 O\n0.339044 0.344699 0.431829 O\n",
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"structure_string": "Ag4 Hg4 S4 Br1 Cl3\n1.0\n4.523090 -0.004324 0.004703\n0.006751 6.901585 0.033823\n0.002323 0.003083 12.992741\nAg Hg S Br Cl\n4 4 4 1 3\ndirect\n-0.000863 0.791415 0.460286 Ag\n0.000946 0.208780 0.541747 Ag\n0.001209 0.291823 0.042169 Ag\n0.998701 0.700468 0.951448 Ag\n0.499985 0.623132 0.244786 Hg\n0.500024 0.374834 0.756181 Hg\n0.500300 0.125474 0.262602 Hg\n0.499675 0.876512 0.740134 Hg\n0.499526 0.857760 0.385180 S\n0.500544 0.140694 0.616874 S\n0.500754 0.359808 0.121287 S\n0.499122 0.638598 0.878672 S\n0.000646 0.873328 0.133513 Br\n-0.000540 0.137982 0.863052 Cl\n0.999709 0.370315 0.365356 Cl\n0.000255 0.629081 0.636707 Cl\n",
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{
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"created_at": "2022-09-04T14:38:45.631582Z",
"updated_at": "2022-09-04T14:38:45.631614Z",
"structure_string": "Ca10 Cd2 N8\n1.0\n8.087126 -0.000000 0.000000\n0.000000 7.551430 0.000000\n-0.000000 -0.000000 5.897020\nCa Cd N\n10 2 8\ndirect\n0.550737 0.502985 0.246314 Ca\n0.750000 0.750000 0.711852 Ca\n0.050737 0.002985 0.753686 Ca\n0.449264 0.002985 0.753686 Ca\n0.050737 0.497015 0.753686 Ca\n0.250000 0.250000 0.288148 Ca\n0.949264 0.997015 0.246314 Ca\n0.550737 0.997015 0.246314 Ca\n0.949264 0.502985 0.246314 Ca\n0.449264 0.497015 0.753686 Ca\n0.750000 0.250000 0.711526 Cd\n0.250000 0.750000 0.288474 Cd\n0.496123 0.250000 0.500097 N\n0.750000 0.998833 0.945056 N\n0.750000 0.501167 0.945056 N\n0.250000 0.001167 0.054944 N\n0.250000 0.498833 0.054944 N\n0.503877 0.750000 0.499903 N\n0.996123 0.750000 0.499903 N\n0.003877 0.250000 0.500097 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"N"
],
"chemical_system": "Ca-Cd-N",
"density": 3.4013140258769314,
"density_atomic": 0.05553592174958535,
"volume": 360.12727204170926,
"volume_molar": 10.843685618749928,
"formula_full": "Ca10 Cd2 N8",
"formula_reduced": "Ca5CdN4",
"formula_anonymous": "AB4C5",
"energy_above_hull": 1.906357485,
"spacegroup": 59
}
]
}