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{
"id": "jvasp-24284",
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{
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"structure_string": "K6 Al6 B6 O21\n1.0\n8.601791 -0.000000 0.000000\n-4.300895 7.449369 -0.000000\n0.000000 -0.000000 8.403165\nK Al B O\n6 6 6 21\ndirect\n0.353923 0.000000 0.500000 K\n-0.000000 0.315251 0.000000 K\n0.315251 0.000000 0.000000 K\n0.646076 0.646077 0.500000 K\n0.684748 0.684749 0.000000 K\n-0.000000 0.353923 0.500000 K\n0.000000 0.000000 0.704846 Al\n0.666667 0.333333 0.225009 Al\n0.333333 0.666667 0.774990 Al\n0.000000 0.000000 0.295154 Al\n0.333333 0.666667 0.186564 Al\n0.666667 0.333333 0.813435 Al\n0.664822 0.998898 0.742084 B\n0.665925 0.001102 0.257916 B\n0.998898 0.664823 0.257916 B\n0.334075 0.335177 0.742084 B\n0.335177 0.334075 0.257916 B\n0.001101 0.665925 0.742084 B\n0.483119 0.884845 0.256475 O\n0.000000 0.000000 0.500000 O\n0.666667 0.333333 0.019228 O\n0.550710 0.820530 0.704225 O\n0.783866 0.940981 0.222482 O\n0.059019 0.842886 0.222482 O\n0.516880 0.401725 0.743525 O\n0.940980 0.783867 0.777517 O\n0.179469 0.730181 0.704225 O\n0.269819 0.449289 0.704225 O\n0.115155 0.598275 0.256475 O\n0.333333 0.666667 0.980771 O\n0.401725 0.516881 0.256475 O\n0.884844 0.483119 0.743525 O\n0.216133 0.157114 0.777517 O\n0.449289 0.269819 0.295775 O\n0.157114 0.216133 0.222482 O\n0.842886 0.059019 0.777517 O\n0.730180 0.179470 0.295775 O\n0.820530 0.550711 0.295775 O\n0.598275 0.115155 0.743525 O\n",
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],
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"formula_full": "K6 Al6 B6 O21",
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{
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"structure_string": "V2 Te2 O7 F2\n1.0\n4.836173 -0.062334 -0.173749\n-0.197752 4.700901 -1.690451\n-0.015259 0.031607 7.274469\nV Te O F\n2 2 7 2\ndirect\n0.782397 0.377938 0.379860 V\n0.217603 0.622063 0.620141 V\n0.705433 0.271525 0.838505 Te\n0.294567 0.728477 0.161495 Te\n0.126143 0.930364 0.767944 O\n0.084501 0.635619 0.372857 O\n0.873857 0.069637 0.232057 O\n0.472615 0.581649 0.846959 O\n0.527385 0.418352 0.153041 O\n0.915499 0.364382 0.627143 O\n0.000000 0.500000 0.000000 O\n0.423265 0.246148 0.464902 F\n0.576735 0.753853 0.535098 F\n",
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{
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"updated_at": "2022-09-04T14:38:29.999159Z",
"structure_string": "Rb2 Al2 Sb2 O7\n1.0\n2.867198 -4.966132 0.000000\n2.867198 4.966132 -0.000000\n0.000000 -0.000000 8.356913\nRb Al Sb O\n2 2 2 7\ndirect\n0.333333 0.666667 0.407889 Rb\n0.666667 0.333333 0.592111 Rb\n0.000000 0.000000 0.793075 Al\n0.000000 0.000000 0.206925 Al\n0.666667 0.333333 0.151468 Sb\n0.333333 0.666667 0.848532 Sb\n0.168039 0.336079 0.716736 O\n0.336079 0.168039 0.283264 O\n0.663922 0.831962 0.716736 O\n0.168039 0.831961 0.716736 O\n0.831962 0.663922 0.283264 O\n0.000000 0.000000 0.000000 O\n0.831961 0.168039 0.283264 O\n",
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{
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"updated_at": "2022-09-04T14:37:34.218603Z",
"structure_string": "K2 Ge2 Pb2 O7\n1.0\n2.909113 -5.038731 -0.000000\n2.909112 5.038731 -0.000000\n-0.000000 0.000000 7.970772\nK Ge Pb O\n2 2 2 7\ndirect\n0.666667 0.333333 0.928880 K\n0.333333 0.666667 0.071120 K\n0.000000 0.000000 0.272741 Ge\n0.000000 0.000000 0.727259 Ge\n0.333333 0.666667 0.616892 Pb\n0.666667 0.333333 0.383108 Pb\n0.771578 0.099374 0.207614 O\n0.228421 0.900625 0.792386 O\n0.327797 0.228421 0.207614 O\n0.000000 0.000000 0.500000 O\n0.099374 0.327797 0.792386 O\n0.900625 0.672202 0.207614 O\n0.672203 0.771578 0.792386 O\n",
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{
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{
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{
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"structure_string": "K8 Fe8 As8 O36\n1.0\n5.749918 0.000000 0.000000\n0.000000 8.416593 0.000000\n0.000000 0.000000 18.147980\nK Fe As O\n8 8 8 36\ndirect\n0.750000 0.957226 0.263063 K\n0.250000 0.102493 0.129235 K\n0.750000 0.457226 0.236937 K\n0.750000 0.897506 0.870765 K\n0.250000 0.542773 0.763063 K\n0.250000 0.042774 0.736937 K\n0.250000 0.602493 0.370765 K\n0.750000 0.397506 0.629235 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.750000 0.286778 0.429169 Fe\n0.750000 0.786778 0.070831 Fe\n0.250000 0.213222 0.929169 Fe\n0.250000 0.713222 0.570831 Fe\n0.000000 0.500000 0.000000 Fe\n0.750000 0.682144 0.442701 As\n0.250000 0.317856 0.557299 As\n0.250000 0.177627 0.347701 As\n0.750000 0.322372 0.847701 As\n0.750000 0.822372 0.652299 As\n0.250000 0.677627 0.152299 As\n0.250000 0.817856 0.942701 As\n0.750000 0.182144 0.057299 As\n0.993892 0.698695 0.642622 O\n-0.001792 0.273970 0.020075 O\n0.750000 0.686834 0.349736 O\n0.750000 0.492302 0.477149 O\n0.493891 0.801305 0.142622 O\n0.250000 0.578523 0.232546 O\n0.501792 0.773970 0.479925 O\n0.750000 0.921477 0.732546 O\n0.501792 0.273970 0.020075 O\n0.250000 0.507697 0.522851 O\n0.506109 0.198695 0.857378 O\n0.250000 0.313165 0.650264 O\n0.750000 0.547167 0.062112 O\n0.006109 0.801305 0.142622 O\n0.750000 0.992302 0.022851 O\n0.498208 0.226029 0.520075 O\n0.750000 0.047167 0.437888 O\n0.250000 0.007698 0.977149 O\n0.493891 0.301305 0.357378 O\n0.750000 0.464958 0.917753 O\n0.006109 0.301305 0.357378 O\n0.498208 0.726029 0.979925 O\n0.001792 0.726029 0.979925 O\n0.750000 0.421477 0.767454 O\n0.750000 0.186834 0.150264 O\n-0.001792 0.773970 0.479925 O\n0.250000 0.452833 0.937888 O\n0.250000 0.952833 0.562112 O\n0.250000 0.535042 0.082247 O\n0.250000 0.813165 0.849736 O\n0.506109 0.698695 0.642622 O\n0.250000 0.078523 0.267454 O\n0.001792 0.226029 0.520075 O\n0.250000 0.035042 0.417753 O\n0.750000 0.964957 0.582247 O\n0.993892 0.198695 0.857378 O\n",
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{
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"structure_string": "Na4 Co4 O6\n1.0\n0.000000 5.724506 0.007727\n5.587556 0.000000 0.000000\n0.000000 -2.837232 -5.384052\nNa Co O\n4 4 6\ndirect\n0.140885 0.346882 0.892862 Na\n0.140885 0.153119 0.392862 Na\n0.859116 0.846882 0.607137 Na\n0.859116 0.653119 0.107137 Na\n0.345199 0.628736 0.591824 Co\n0.654801 0.128735 0.908174 Co\n0.345199 0.871265 0.091825 Co\n0.654801 0.371265 0.408174 Co\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.339766 0.925994 0.754508 O\n0.339766 0.574007 0.254509 O\n0.660234 0.425994 0.745490 O\n0.660234 0.074007 0.245491 O\n",
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{
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{
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"structure_string": "Tm2 Mo2 C3\n1.0\n-0.000000 3.355373 0.000000\n0.139848 0.000000 5.629032\n5.289983 -1.677686 -1.931437\nTm Mo C\n2 2 3\ndirect\n0.614911 0.819158 0.229823 Tm\n0.385087 0.180841 0.770176 Tm\n0.851537 0.631466 0.703078 Mo\n0.148461 0.368533 0.296923 Mo\n0.000000 0.500000 0.000000 C\n0.269800 0.745750 0.539601 C\n0.730198 0.254249 0.460399 C\n",
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"density_atomic": 0.06943006512849133,
"volume": 100.8208761873605,
"volume_molar": 8.67367868495453,
"formula_full": "Tm2 Mo2 C3",
"formula_reduced": "Tm2Mo2C3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 5.279130042857143,
"spacegroup": 12
},
{
"id": "jvasp-94837",
"created_at": "2022-09-04T14:35:55.873193Z",
"updated_at": "2022-09-04T14:35:55.873223Z",
"structure_string": "In2 Rh3 S2\n1.0\n2.839945 1.639644 4.570413\n-2.839945 1.639644 4.570413\n-0.000000 -3.279286 4.570413\nIn Rh S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.499999 0.499999 0.500001 In\n-0.000000 -0.000000 0.500000 Rh\n-0.000001 0.500000 0.000000 Rh\n0.500000 -0.000001 0.000000 Rh\n0.714945 0.714945 0.714947 S\n0.285054 0.285054 0.285055 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"In",
"Rh",
"S"
],
"chemical_system": "In-Rh-S",
"density": 7.834792890153537,
"density_atomic": 0.05481911580565393,
"volume": 127.69268342117321,
"volume_molar": 10.985475908348906,
"formula_full": "In2 Rh3 S2",
"formula_reduced": "In2Rh3S2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.7978855628571428,
"spacegroup": 166
}
]
}