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{
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{
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"structure_string": "K4 Sn2 Cl12\n1.0\n6.904158 -0.000000 0.000000\n0.000000 6.904158 -0.000000\n-0.000000 -0.000000 10.312927\nK Sn Cl\n4 2 12\ndirect\n0.000000 0.500000 0.250000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.794075 0.297964 0.500000 Cl\n0.500000 0.500000 0.740696 Cl\n0.205925 0.702036 0.500000 Cl\n0.702036 0.794075 0.500000 Cl\n0.297964 0.205925 0.500000 Cl\n0.202036 0.705925 0.000000 Cl\n0.000000 0.000000 0.759304 Cl\n0.000000 0.000000 0.240696 Cl\n0.705925 0.797964 0.000000 Cl\n0.500000 0.500000 0.259304 Cl\n0.294075 0.202036 0.000000 Cl\n0.797964 0.294075 0.000000 Cl\n",
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"structure_string": "Ti6 Bi8 O24\n1.0\n5.345229 -0.000000 -0.881230\n0.000081 5.459604 0.000492\n0.030972 0.012257 16.839621\nTi Bi O\n6 8 24\ndirect\n0.005336 0.481418 0.003287 Ti\n0.132146 0.471478 0.257647 Ti\n0.369667 0.976898 0.741262 Ti\n0.871594 0.476899 0.741262 Ti\n0.625500 0.971478 0.257647 Ti\n0.497951 0.981418 0.003287 Ti\n0.929403 0.019143 0.866390 Bi\n0.569601 0.515255 0.132598 Bi\n0.285835 0.520299 0.575033 Bi\n0.062996 0.015255 0.132598 Bi\n0.201850 0.026720 0.419464 Bi\n0.789198 0.020299 0.575033 Bi\n0.717614 0.526719 0.419464 Bi\n0.436987 0.519143 0.866390 Bi\n0.198731 0.159502 0.987609 O\n0.500209 0.760716 0.498491 O\n0.827146 0.235537 0.222609 O\n0.000773 0.757181 0.499190 O\n0.288878 0.659502 0.987609 O\n0.127062 0.468132 0.363422 O\n0.160394 0.234664 0.777816 O\n0.498281 0.260717 0.498491 O\n0.431395 0.652333 0.252420 O\n0.586780 0.674794 0.754076 O\n0.861053 0.478033 0.636202 O\n0.998417 0.257181 0.499190 O\n0.736360 0.968132 0.363422 O\n0.511201 0.938648 0.887308 O\n0.895464 0.735537 0.222609 O\n0.136702 0.433909 0.120547 O\n0.876107 0.438649 0.887308 O\n0.667296 0.174794 0.754076 O\n0.483844 0.933908 0.120547 O\n0.321025 0.152333 0.252420 O\n0.275149 0.978032 0.636202 O\n0.724869 0.237637 0.023427 O\n0.117421 0.734664 0.777816 O\n0.798557 0.737636 0.023427 O\n",
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{
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"created_at": "2022-09-04T14:37:45.855365Z",
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"structure_string": "Na8 Ti4 S8 O4\n1.0\n0.000000 5.771820 -0.002794\n13.594741 0.000000 0.000000\n0.000000 -2.724483 -6.263028\nNa Ti S O\n8 4 8 4\ndirect\n0.454721 0.360835 0.393526 Na\n0.350239 0.942836 0.213691 Na\n0.954721 0.139165 0.393525 Na\n0.149761 0.442836 0.786309 Na\n0.850239 0.557164 0.213691 Na\n0.045279 0.860834 0.606474 Na\n0.649761 0.057164 0.786308 Na\n0.545279 0.639165 0.606474 Na\n0.340915 0.182973 0.021076 Ti\n0.659085 0.817027 0.978924 Ti\n0.840915 0.317027 0.021075 Ti\n0.159086 0.682973 0.978924 Ti\n0.352706 0.557094 0.192711 S\n0.943816 0.356392 0.365060 S\n0.556184 0.856392 0.634939 S\n0.852706 0.942906 0.192711 S\n0.056184 0.643608 0.634940 S\n0.443816 0.143608 0.365060 S\n0.647294 0.442906 0.807288 S\n0.147294 0.057094 0.807289 S\n0.361299 0.794072 0.019275 O\n0.861298 0.705928 0.019275 O\n0.638702 0.205928 0.980725 O\n0.138702 0.294072 0.980725 O\n",
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{
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"structure_string": "Mn4 Te8 O20\n1.0\n6.135755 0.000000 0.000000\n-0.000000 7.378635 0.000000\n0.000000 0.000000 10.851847\nMn Te O\n4 8 20\ndirect\n0.250000 0.500000 0.555649 Mn\n0.749999 0.000000 0.944352 Mn\n0.749999 0.500000 0.444352 Mn\n0.250000 0.000000 0.055648 Mn\n0.990452 0.130609 0.655099 Te\n0.009548 0.630609 0.844901 Te\n0.509547 0.869390 0.655099 Te\n0.490452 0.130609 0.344901 Te\n0.990452 0.369391 0.155099 Te\n0.509547 0.630609 0.155099 Te\n0.009548 0.869390 0.344901 Te\n0.490452 0.369391 0.844901 Te\n0.184979 0.805851 0.207007 O\n0.684978 0.694148 0.292993 O\n0.815021 0.305852 0.292993 O\n0.315021 0.194148 0.207007 O\n0.952720 0.347970 0.564865 O\n0.749999 0.500000 0.060378 O\n0.250000 0.000000 0.439622 O\n0.684978 0.805851 0.792993 O\n0.184979 0.694148 0.707007 O\n0.315021 0.305852 0.707007 O\n0.815021 0.194148 0.792993 O\n0.452721 0.347970 0.435135 O\n0.952720 0.152029 0.064865 O\n0.547279 0.847970 0.064865 O\n0.047279 0.652029 0.435135 O\n0.547279 0.652029 0.564865 O\n0.047279 0.847970 0.935136 O\n0.452721 0.152029 0.935136 O\n0.749999 0.000000 0.560379 O\n0.250000 0.500000 0.939622 O\n",
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{
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"structure_string": "Co4 I4 N8 O8\n1.0\n3.823134 0.000000 0.000000\n-0.000000 10.365612 0.000000\n0.000000 0.000000 12.393230\nCo I N O\n4 4 8 8\ndirect\n0.749999 0.561122 0.285867 Co\n0.250000 0.438878 0.714133 Co\n0.749999 0.061122 0.214133 Co\n0.250000 0.938878 0.785867 Co\n0.250000 0.908979 0.150957 I\n0.749999 0.091021 0.849043 I\n0.250000 0.408979 0.349043 I\n0.749999 0.591021 0.650957 I\n0.749999 0.570833 0.153054 N\n0.749999 0.191403 0.137826 N\n0.250000 0.429167 0.846946 N\n0.749999 0.070833 0.346946 N\n0.749999 0.691403 0.362174 N\n0.250000 0.308597 0.637826 N\n0.250000 0.929167 0.653054 N\n0.250000 0.808597 0.862174 N\n0.250000 0.405721 0.939585 O\n0.749999 0.292612 0.095555 O\n0.250000 0.207388 0.595555 O\n0.749999 0.792612 0.404445 O\n0.250000 0.905721 0.560415 O\n0.250000 0.707388 0.904445 O\n0.749999 0.594278 0.060415 O\n0.749999 0.094278 0.439585 O\n",
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"id": "jvasp-97681",
"created_at": "2022-09-04T14:35:53.846561Z",
"updated_at": "2022-09-04T14:35:53.846576Z",
"structure_string": "Ba8 Nb4 N12\n1.0\n6.196114 0.000000 0.177107\n3.098057 5.946270 0.088554\n-0.001407 -0.000000 13.325917\nBa Nb N\n8 4 12\ndirect\n0.128118 0.227872 0.076763 Ba\n0.871882 0.772128 0.923238 Ba\n0.355990 0.772128 0.576763 Ba\n0.955838 0.601568 0.355919 Ba\n0.557406 0.398432 0.855919 Ba\n0.044161 0.398432 0.644081 Ba\n0.442593 0.601568 0.144081 Ba\n0.644010 0.227872 0.423238 Ba\n0.260879 0.002656 0.834198 Nb\n0.739120 0.997344 0.165803 Nb\n0.736464 0.002656 0.665803 Nb\n0.263535 0.997344 0.334197 Nb\n0.312916 0.820627 0.952900 N\n0.156518 0.315296 0.869874 N\n0.528185 0.315296 0.630126 N\n0.843481 0.684704 0.130126 N\n0.570921 0.858157 0.750000 N\n0.991957 0.016085 0.250000 N\n0.008043 0.983915 0.750000 N\n0.133542 0.179373 0.452900 N\n0.687084 0.179373 0.047100 N\n0.866457 0.820627 0.547100 N\n0.471814 0.684704 0.369874 N\n0.429078 0.141843 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"N"
],
"chemical_system": "Ba-N-Nb",
"density": 5.540971291693822,
"density_atomic": 0.04888198150053048,
"volume": 490.9784600229339,
"volume_molar": 12.319755818275587,
"formula_full": "Ba8 Nb4 N12",
"formula_reduced": "Ba2NbN3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.587018515,
"spacegroup": 15
}
]
}