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{
"id": "mp-1220171",
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"structure_string": "Ni2 H14 C6 N2 O12\n1.0\n-3.696137 -6.401896 0.000000\n-7.470744 0.045306 0.066191\n0.072984 -0.042137 -8.021135\nNi H C N O\n2 14 6 2 12\ndirect\n0.667717 0.666183 0.250508 Ni\n0.333900 0.333817 0.749492 Ni\n0.588537 0.410318 0.498224 H\n0.410099 0.000000 0.500000 H\n0.998855 0.589682 0.501776 H\n0.408976 0.590206 0.999334 H\n0.586617 0.000000 0.000000 H\n0.999182 0.409794 0.000666 H\n0.981795 0.912741 0.345576 H\n0.934431 0.148968 0.287616 H\n0.894535 0.087259 0.654424 H\n0.083399 0.851032 0.712384 H\n0.890852 0.020729 0.845288 H\n0.084950 0.065378 0.787923 H\n0.911581 0.979271 0.154712 H\n0.150328 0.934622 0.212077 H\n0.442062 0.559423 0.501394 C\n0.559559 0.000000 0.500000 C\n0.001484 0.440577 0.498606 C\n0.557235 0.442993 0.999973 C\n0.437153 0.000000 0.000000 C\n0.000228 0.557007 0.000027 C\n0.995703 0.995247 0.250109 N\n0.990950 0.004753 0.749891 N\n0.422213 0.695036 0.399019 O\n0.701045 0.880027 0.398077 O\n0.887405 0.416417 0.391934 O\n0.117248 0.304964 0.600981 O\n0.581073 0.119973 0.601923 O\n0.303822 0.583583 0.608066 O\n0.579357 0.301650 0.896973 O\n0.301970 0.111347 0.893932 O\n0.118755 0.576804 0.897293 O\n0.881007 0.698350 0.103027 O\n0.413317 0.888653 0.106068 O\n0.695559 0.423196 0.102707 O\n",
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{
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"formula_full": "La2 Y6 S12",
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{
"id": "mp-1406912",
"created_at": "2022-09-04T14:48:13.412970Z",
"structure_string": "Mg2 Cr3 O8\n1.0\n2.932977 5.148322 0.000000\n-2.932977 5.148322 0.000000\n0.000000 1.764933 4.614861\nMg Cr O\n2 3 8\ndirect\n0.725848 0.725848 0.340601 Mg\n0.274152 0.274152 0.659399 Mg\n0.000000 0.000000 0.500000 Cr\n0.739127 0.260873 0.000000 Cr\n0.260873 0.739127 0.000000 Cr\n0.395351 0.395351 0.922749 O\n0.604649 0.604649 0.077251 O\n0.890671 0.890671 0.923715 O\n0.109329 0.109329 0.076285 O\n0.339637 0.886934 0.590721 O\n0.886934 0.339637 0.590721 O\n0.113066 0.660363 0.409279 O\n0.660363 0.113066 0.409279 O\n",
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"spacegroup": 12
},
{
"id": "mp-1235550",
"created_at": "2022-09-04T14:48:11.559830Z",
"structure_string": "Ba4 Li1 Ge4 O12\n1.0\n4.808654 0.027993 -0.050270\n0.033509 5.855445 -0.083012\n-0.143714 -0.184332 13.005375\nBa Li Ge O\n4 1 4 12\ndirect\n0.238287 0.759924 0.884523 Ba\n0.779566 0.685604 0.157025 Ba\n0.725773 0.301425 0.638352 Ba\n0.233086 0.193058 0.362002 Ba\n0.693896 0.775953 0.731673 Li\n0.791829 0.273368 0.905771 Ge\n0.307131 0.210253 0.074353 Ge\n0.200822 0.833240 0.580842 Ge\n0.691470 0.696025 0.436149 Ge\n0.752203 0.538017 0.837774 O\n0.259087 0.912855 0.090110 O\n0.238534 0.130727 0.579165 O\n0.748843 0.402733 0.417916 O\n0.772174 0.039497 0.812197 O\n0.232810 0.398708 0.178996 O\n0.325464 0.679422 0.684902 O\n0.762463 0.887384 0.339710 O\n0.314463 0.719313 0.456914 O\n0.823188 0.781828 0.569674 O\n0.674753 0.261869 0.045949 O\n0.170269 0.289632 0.945596 O\n",
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"formula_full": "Ba4 Li1 Ge4 O12",
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"spacegroup": 1
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{
"id": "mp-1023399",
"created_at": "2022-09-04T14:48:11.566461Z",
"structure_string": "Li2 Mg12 Al2\n1.0\n5.013850 0.000000 0.000000\n0.000000 6.267131 0.000000\n0.000000 0.000000 10.949464\nLi Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.167216 Li\n0.500000 0.000000 0.667216 Li\n0.500000 0.250669 0.416517 Mg\n0.500000 0.749331 0.416517 Mg\n0.000000 0.750523 0.085389 Mg\n0.000000 0.249477 0.085389 Mg\n0.000000 0.000000 0.331002 Mg\n0.000000 0.500000 0.331817 Mg\n0.500000 0.750669 0.916517 Mg\n0.500000 0.249331 0.916517 Mg\n0.000000 0.250523 0.585389 Mg\n0.000000 0.749477 0.585389 Mg\n0.000000 0.500000 0.831002 Mg\n0.000000 0.000000 0.831817 Mg\n0.500000 0.000000 0.166150 Al\n0.500000 0.500000 0.666150 Al\n",
"nsites": 16,
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],
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"formula_full": "Li2 Mg12 Al2",
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{
"id": "mp-1185357",
"created_at": "2022-09-04T14:48:11.621421Z",
"structure_string": "Li1 La1 O3\n1.0\n3.822632 0.000000 0.000000\n0.000000 3.822632 0.000000\n0.000000 0.000000 3.822632\nLi La O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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{
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{
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},
{
"id": "mp-1215298",
"created_at": "2022-09-04T14:48:12.160415Z",
"structure_string": "Zr2 Ta2 Fe8\n1.0\n-2.458106 -4.253379 0.000016\n-4.916212 0.000000 0.000000\n0.000000 0.000046 -7.988848\nZr Ta Fe\n2 2 8\ndirect\n0.666601 0.666699 0.066241 Zr\n0.333399 0.333301 0.933759 Zr\n0.333412 0.333294 0.556945 Ta\n0.666588 0.666706 0.443055 Ta\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.831986 0.335910 0.742563 Fe\n0.335938 0.832031 0.742438 Fe\n0.831986 0.832104 0.742563 Fe\n0.168014 0.664090 0.257437 Fe\n0.664062 0.167969 0.257562 Fe\n0.168014 0.167896 0.257437 Fe\n",
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"elements": [
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],
"chemical_system": "Fe-Ta-Zr",
"density": 9.851886005234725,
"density_atomic": 0.07183438912046981,
"volume": 167.050908999524,
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"formula_full": "Zr2 Ta2 Fe8",
"formula_reduced": "ZrTaFe4",
"formula_anonymous": "ABC4",
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},
{
"id": "mp-560907",
"created_at": "2022-09-04T14:48:11.569367Z",
"structure_string": "Mo4 Se4 S8 Cl20\n1.0\n4.895903 8.891246 0.000000\n-4.895903 8.891246 0.000000\n0.000000 6.426093 12.690290\nMo Se S Cl\n4 4 8 20\ndirect\n0.611895 0.239648 0.237656 Mo\n0.388105 0.760352 0.762344 Mo\n0.239648 0.611895 0.737656 Mo\n0.760352 0.388105 0.262344 Mo\n0.228058 0.075047 0.762433 Se\n0.771942 0.924953 0.237567 Se\n0.075047 0.228058 0.262433 Se\n0.924953 0.771942 0.737567 Se\n0.860958 0.251212 0.122943 S\n0.251212 0.860958 0.622943 S\n0.139042 0.748788 0.877057 S\n0.338595 0.538796 0.891003 S\n0.461204 0.661405 0.608997 S\n0.748788 0.139042 0.377057 S\n0.661405 0.461204 0.108997 S\n0.538796 0.338595 0.391003 S\n0.438128 0.342330 0.725173 Cl\n0.228295 0.144373 0.113328 Cl\n0.979077 0.132083 0.865191 Cl\n0.065233 0.479127 0.849476 Cl\n0.160214 0.620364 0.590694 Cl\n0.479127 0.065233 0.349476 Cl\n0.020923 0.867917 0.134809 Cl\n0.561872 0.657670 0.274827 Cl\n0.342330 0.438128 0.225173 Cl\n0.855627 0.771705 0.386672 Cl\n0.144373 0.228295 0.613328 Cl\n0.520873 0.934767 0.650524 Cl\n0.771705 0.855627 0.886672 Cl\n0.379636 0.839786 0.909306 Cl\n0.839786 0.379636 0.409306 Cl\n0.934767 0.520873 0.150524 Cl\n0.620364 0.160214 0.090694 Cl\n0.867917 0.020923 0.634809 Cl\n0.132083 0.979077 0.365191 Cl\n0.657670 0.561872 0.774827 Cl\n",
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"elements": [
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],
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"density_atomic": 0.03258408479410169,
"volume": 1104.833854548422,
"volume_molar": 18.48184719028879,
"formula_full": "Mo4 Se4 S8 Cl20",
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}
]
}