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{
"id": "jvasp-99034",
"created_at": "2022-09-04T14:36:32.192212Z",
"updated_at": "2022-09-04T14:36:32.192241Z",
"structure_string": "Li3 B3 Pt9\n1.0\n9.329298 0.000000 0.000000\n-4.664649 8.079409 -0.000000\n-0.000000 -0.000000 2.804317\nLi B Pt\n3 3 9\ndirect\n-0.000000 0.362137 0.000000 Li\n0.637863 0.637863 0.000000 Li\n0.362137 0.000000 0.000000 Li\n0.000000 0.000000 0.500001 B\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.681429 0.164917 0.500001 Pt\n0.483488 0.318571 0.500001 Pt\n0.835083 0.516512 0.500001 Pt\n0.164917 0.681429 0.500001 Pt\n0.318571 0.483488 0.500001 Pt\n0.516512 0.835083 0.500001 Pt\n-0.000000 0.822558 0.000000 Pt\n0.177442 0.177442 0.000000 Pt\n0.822558 0.000000 0.000000 Pt\n",
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{
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"structure_string": "K2 Cu2 H6\n1.0\n4.902845 0.020169 -2.265038\n-1.997824 4.477387 -2.265038\n-0.013027 -0.020169 5.400751\nK Cu H\n2 2 6\ndirect\n0.750000 0.750001 -0.000000 K\n0.250000 0.250000 -0.000000 K\n0.499999 0.000000 0.499999 Cu\n0.000000 0.500000 0.500000 Cu\n0.807699 0.307700 0.115399 H\n0.749999 0.250000 0.499999 H\n0.692300 0.807700 0.500000 H\n0.250000 0.750000 0.500000 H\n0.307699 0.192300 0.500000 H\n0.192300 0.692300 0.884600 H\n",
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{
"id": "jvasp-43051",
"created_at": "2022-09-04T14:36:13.635156Z",
"updated_at": "2022-09-04T14:36:13.635180Z",
"structure_string": "Mn2 Al2 O6\n1.0\n-6.872936 0.204266 3.046092\n4.220275 4.168550 -2.743285\n2.021762 -1.747194 -5.061557\nMn Al O\n2 2 6\ndirect\n0.302842 0.687819 0.051928 Mn\n0.697171 0.312198 -0.051931 Mn\n0.437843 0.633711 0.746127 Al\n0.562150 0.366270 0.253881 Al\n0.756614 0.620145 0.046409 O\n0.802051 0.501377 0.664051 O\n0.513941 0.084608 0.179411 O\n0.486087 0.915402 0.820601 O\n0.197950 0.498648 0.335936 O\n0.243370 0.379835 0.953598 O\n",
"nsites": 10,
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],
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"density": 3.2427824110779446,
"density_atomic": 0.07515711705965476,
"volume": 133.05459803710485,
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"formula_full": "Mn2 Al2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 2
},
{
"id": "jvasp-92758",
"created_at": "2022-09-04T14:36:20.227855Z",
"updated_at": "2022-09-04T14:36:20.227867Z",
"structure_string": "La1 Cu1 O3\n1.0\n3.865607 -0.000000 -0.000000\n-0.000000 3.865607 -0.000000\n-0.000000 -0.000000 3.865607\nLa Cu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Cu-La-O",
"density": 7.199734211413895,
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"volume": 57.7634464051148,
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"formula_full": "La1 Cu1 O3",
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},
{
"id": "jvasp-43437",
"created_at": "2022-09-04T14:36:11.461464Z",
"updated_at": "2022-09-04T14:36:11.461500Z",
"structure_string": "Li4 Fe4 F12\n1.0\n4.925654 -0.000000 0.000000\n-0.000000 5.265162 0.000000\n0.000000 0.000000 7.823132\nLi Fe F\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.042693 0.923801 0.750000 Fe\n0.457306 0.423802 0.750000 Fe\n0.542693 0.576198 0.250000 Fe\n0.957306 0.076198 0.250000 Fe\n0.802232 0.797911 0.083665 F\n0.697767 0.297911 0.416335 F\n0.697767 0.297911 0.083665 F\n0.662666 0.075285 0.750000 F\n0.337334 0.924715 0.250000 F\n0.197767 0.202089 0.583665 F\n0.302232 0.702088 0.916335 F\n0.197767 0.202089 0.916335 F\n0.802232 0.797911 0.416335 F\n0.162666 0.424715 0.250000 F\n0.302232 0.702088 0.583665 F\n0.837333 0.575285 0.750000 F\n",
"nsites": 20,
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"formula_full": "Li4 Fe4 F12",
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{
"id": "jvasp-92717",
"created_at": "2022-09-04T14:36:14.627036Z",
"updated_at": "2022-09-04T14:36:14.627062Z",
"structure_string": "Nd1 Si3 Ir1\n1.0\n4.289730 -0.000000 0.000000\n-0.000000 4.289730 0.000000\n-2.144865 -2.144865 4.934446\nNd Si Ir\n1 3 1\ndirect\n0.999293 0.999293 0.998589 Nd\n0.414047 0.414047 0.828095 Si\n0.763049 0.263049 0.526099 Si\n0.263049 0.763049 0.526099 Si\n0.654560 0.654560 0.309120 Ir\n",
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{
"id": "jvasp-97488",
"created_at": "2022-09-04T14:36:12.104361Z",
"updated_at": "2022-09-04T14:36:12.104387Z",
"structure_string": "La4 Ga4 O12\n1.0\n5.551397 0.000000 0.000000\n-0.000000 5.554709 0.000000\n0.000000 0.000000 7.847768\nLa Ga O\n4 4 12\ndirect\n0.506437 0.529951 0.250000 La\n0.993564 0.029951 0.250000 La\n0.493563 0.470049 0.750000 La\n0.006437 0.970049 0.750000 La\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.926667 0.512372 0.750000 O\n0.426667 0.987628 0.250000 O\n0.718180 0.282433 0.460686 O\n0.718180 0.282433 0.039315 O\n0.218179 0.217567 0.960686 O\n0.781821 0.782433 0.460686 O\n0.281821 0.717567 0.539315 O\n0.281821 0.717567 0.960686 O\n0.781821 0.782433 0.039315 O\n0.218179 0.217567 0.539315 O\n0.073334 0.487628 0.250000 O\n0.573334 0.012372 0.750000 O\n",
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"formula_full": "La4 Ga4 O12",
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},
{
"id": "jvasp-99020",
"created_at": "2022-09-04T14:36:20.247966Z",
"updated_at": "2022-09-04T14:36:20.247990Z",
"structure_string": "Pr4 Mn4 O12\n1.0\n5.506616 -0.000000 0.000000\n0.000000 5.584365 0.000000\n0.000000 0.000000 7.806052\nPr Mn O\n4 4 12\ndirect\n0.990362 0.043808 0.250000 Pr\n0.509640 0.543807 0.250000 Pr\n0.009639 0.956192 0.750000 Pr\n0.490361 0.456192 0.750000 Pr\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.922779 0.515903 0.750000 O\n0.422779 0.984096 0.250000 O\n0.714189 0.287533 0.458400 O\n0.714189 0.287533 0.041600 O\n0.214189 0.212467 0.958400 O\n0.785812 0.787533 0.458400 O\n0.285811 0.712466 0.541600 O\n0.285811 0.712466 0.958400 O\n0.785812 0.787533 0.041600 O\n0.214189 0.212467 0.541600 O\n0.077222 0.484096 0.250000 O\n0.577222 0.015903 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:36:33.408393Z",
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"structure_string": "Zn1 Ni3 N1\n1.0\n3.770791 0.000000 -0.000000\n0.000000 3.770791 0.000000\n0.000000 0.000000 3.770791\nZn Ni N\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 N\n",
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{
"id": "jvasp-48941",
"created_at": "2022-09-04T14:36:11.435491Z",
"updated_at": "2022-09-04T14:36:11.435522Z",
"structure_string": "Li4 V4 F12\n1.0\n5.272302 0.000000 0.000000\n-0.000000 5.322499 0.000000\n0.000000 0.000000 7.703656\nLi V F\n4 4 12\ndirect\n0.017658 0.020951 0.250000 Li\n0.517658 0.479049 0.750000 Li\n0.482342 0.520951 0.250000 Li\n0.982342 0.979049 0.750000 Li\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.840180 0.837532 0.075679 F\n0.340180 0.662468 0.575679 F\n0.340180 0.662468 0.924322 F\n0.865773 0.606998 0.750000 F\n0.134227 0.393002 0.250000 F\n0.159820 0.162468 0.575679 F\n0.659820 0.337532 0.075679 F\n0.159820 0.162468 0.924322 F\n0.840180 0.837532 0.424322 F\n0.634227 0.106998 0.750000 F\n0.659820 0.337532 0.424322 F\n0.365773 0.893002 0.250000 F\n",
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{
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"created_at": "2022-09-04T14:36:32.946282Z",
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"structure_string": "Ca1 Si3 Ir1\n1.0\n4.242944 -0.000000 -0.000000\n-0.000000 4.242944 -0.000000\n-2.121472 -2.121472 4.950831\nCa Si Ir\n1 3 1\ndirect\n0.000327 0.000327 0.000653 Ca\n0.408966 0.408966 0.817931 Si\n0.758807 0.258807 0.517613 Si\n0.258807 0.758807 0.517613 Si\n0.647223 0.647223 0.294448 Ir\n",
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{
"id": "jvasp-92741",
"created_at": "2022-09-04T14:36:13.803065Z",
"updated_at": "2022-09-04T14:36:13.803086Z",
"structure_string": "N1 Cl1 O3\n1.0\n4.352950 -0.050696 0.219973\n0.206567 4.348341 0.219973\n-0.053785 -0.050696 4.358172\nN Cl O\n1 1 3\ndirect\n0.064119 0.064119 0.064119 N\n0.493757 0.493756 0.493756 Cl\n0.175130 0.580996 0.580996 O\n0.580996 0.175129 0.580996 O\n0.580997 0.580996 0.175129 O\n",
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}
]
}