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{
"id": "mp-1020596",
"created_at": "2022-09-04T14:41:47.834237Z",
"structure_string": "Na2 Ga2 Ge4 O12\n1.0\n4.470493 5.045359 0.000000\n-4.470493 5.045359 0.000000\n0.000000 1.696244 5.293529\nNa Ga Ge O\n2 2 4 12\ndirect\n0.301994 0.698006 0.750000 Na\n0.698006 0.301994 0.250000 Na\n0.905274 0.094726 0.750000 Ga\n0.094726 0.905274 0.250000 Ga\n0.807175 0.616283 0.724184 Ge\n0.383717 0.192825 0.775816 Ge\n0.192825 0.383717 0.275816 Ge\n0.616283 0.807175 0.224184 Ge\n0.916711 0.369121 0.803957 O\n0.630879 0.083289 0.696043 O\n0.083289 0.630879 0.196043 O\n0.369121 0.916711 0.303957 O\n0.977381 0.815782 0.626865 O\n0.184218 0.022619 0.873135 O\n0.022619 0.184218 0.373135 O\n0.815782 0.977381 0.126865 O\n0.646888 0.627804 0.508040 O\n0.372196 0.353112 0.991960 O\n0.353112 0.372196 0.491960 O\n0.627804 0.646888 0.008040 O\n",
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{
"id": "mp-1043162",
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"structure_string": "Mg4 Ni4 Ge8 O24\n1.0\n5.136474 -0.196222 0.936104\n0.829109 6.451281 7.231301\n-1.346882 -6.569301 6.015378\nMg Ni Ge O\n4 4 8 24\ndirect\n0.749983 0.500006 0.231536 Mg\n0.749993 0.000016 0.731524 Mg\n0.250021 0.499993 0.768462 Mg\n0.250004 0.999984 0.268477 Mg\n0.750008 0.999999 0.091997 Ni\n0.249991 0.999999 0.908006 Ni\n0.750002 0.500000 0.592016 Ni\n0.249994 0.500001 0.407992 Ni\n0.790393 0.300021 0.905052 Ge\n0.790417 0.800050 0.405025 Ge\n0.709597 0.699994 0.905023 Ge\n0.709583 0.199951 0.405010 Ge\n0.209612 0.699979 0.094961 Ge\n0.209603 0.199944 0.594973 Ge\n0.290411 0.300002 0.094987 Ge\n0.290388 0.800056 0.594982 Ge\n0.597176 0.360941 0.069967 O\n0.597215 0.860987 0.569931 O\n0.902784 0.639066 0.069936 O\n0.902768 0.139022 0.569923 O\n0.402835 0.639055 0.930040 O\n0.402809 0.139011 0.430055 O\n0.097225 0.360938 0.930071 O\n0.097197 0.860987 0.430060 O\n0.117438 0.382533 0.244204 O\n0.117456 0.882581 0.744179 O\n0.382499 0.617450 0.244174 O\n0.382492 0.117425 0.744172 O\n0.882566 0.617462 0.755807 O\n0.882558 0.117449 0.255797 O\n0.617501 0.382555 0.755838 O\n0.617482 0.882546 0.255807 O\n0.869062 0.115127 0.909291 O\n0.869004 0.615137 0.409278 O\n0.630944 0.884891 0.909258 O\n0.630969 0.384865 0.409259 O\n0.130942 0.884870 0.090715 O\n0.130972 0.384856 0.590725 O\n0.369055 0.115106 0.090747 O\n0.369049 0.615145 0.590742 O\n",
"nsites": 40,
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"formula_full": "Mg4 Ni4 Ge8 O24",
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"updated_at": "2021-11-28T01:35:25.034000Z",
"spacegroup": 15
},
{
"id": "mp-1201746",
"created_at": "2022-09-04T14:41:47.887793Z",
"structure_string": "Co8 P16 H16 O56\n1.0\n9.372240 0.000000 0.000000\n0.000000 12.712928 0.000000\n-2.576923 0.000000 9.393395\nCo P H O\n8 16 16 56\ndirect\n0.747232 0.243790 0.249829 Co\n0.252768 0.743790 0.250171 Co\n0.252768 0.756210 0.750171 Co\n0.747232 0.256210 0.749829 Co\n0.751986 0.415528 0.006945 Co\n0.248014 0.915528 0.493055 Co\n0.248014 0.584472 0.993055 Co\n0.751986 0.084472 0.506945 Co\n0.519676 0.443581 0.218275 P\n0.480324 0.943581 0.281725 P\n0.480324 0.556419 0.781725 P\n0.519676 0.056419 0.718275 P\n0.958849 0.038863 0.276500 P\n0.041151 0.538863 0.223500 P\n0.041151 0.961137 0.723500 P\n0.958849 0.461137 0.776500 P\n0.979400 0.209232 0.059602 P\n0.020600 0.709232 0.440398 P\n0.020600 0.790768 0.940398 P\n0.979400 0.290768 0.559602 P\n0.510591 0.279782 0.438702 P\n0.489409 0.779782 0.061298 P\n0.489409 0.720218 0.561298 P\n0.510591 0.220218 0.938702 P\n0.517206 0.590044 0.348106 H\n0.482794 0.090044 0.151894 H\n0.482794 0.409956 0.651894 H\n0.517206 0.909956 0.848106 H\n0.959724 0.889708 0.165802 H\n0.040276 0.389708 0.334198 H\n0.040276 0.110292 0.834198 H\n0.959724 0.610292 0.665802 H\n0.376139 0.147589 0.477652 H\n0.623861 0.647589 0.022348 H\n0.623861 0.852411 0.522348 H\n0.376139 0.352411 0.977652 H\n0.175512 0.285309 0.021418 H\n0.824488 0.785309 0.478582 H\n0.824488 0.714691 0.978582 H\n0.175512 0.214691 0.521418 H\n0.649068 0.387253 0.181760 O\n0.350932 0.887253 0.318240 O\n0.350932 0.612747 0.818240 O\n0.649068 0.112747 0.681760 O\n0.837415 0.099183 0.321114 O\n0.162585 0.599183 0.178886 O\n0.162585 0.900817 0.678886 O\n0.837415 0.400817 0.821114 O\n0.452063 0.367387 0.319468 O\n0.547937 0.867387 0.180532 O\n0.547937 0.632613 0.680532 O\n0.452063 0.132613 0.819468 O\n0.875833 0.282626 0.111912 O\n0.124167 0.782626 0.388088 O\n0.124167 0.717374 0.888088 O\n0.875833 0.217374 0.611912 O\n0.614876 0.205821 0.387902 O\n0.385124 0.705821 0.112098 O\n0.385124 0.794179 0.612098 O\n0.614876 0.294179 0.887902 O\n0.901057 0.522865 0.106540 O\n0.098943 0.022865 0.393460 O\n0.098943 0.477135 0.893460 O\n0.901057 0.977135 0.606540 O\n0.607724 0.536689 0.912783 O\n0.392276 0.036689 0.587217 O\n0.392276 0.463311 0.087217 O\n0.607724 0.963311 0.412783 O\n0.924559 0.319138 0.402871 O\n0.075441 0.819138 0.097129 O\n0.075441 0.680862 0.597129 O\n0.924559 0.180862 0.902871 O\n0.583044 0.542059 0.307645 O\n0.416956 0.042059 0.192355 O\n0.416956 0.457941 0.692355 O\n0.583044 0.957941 0.807645 O\n0.578826 0.167626 0.081571 O\n0.421174 0.667626 0.418429 O\n0.421174 0.832374 0.918429 O\n0.578826 0.332374 0.581571 O\n0.888445 0.936793 0.198403 O\n0.111555 0.436793 0.301597 O\n0.111555 0.063207 0.801597 O\n0.888445 0.563207 0.698403 O\n0.004883 0.105865 0.153912 O\n0.995117 0.605865 0.346088 O\n0.995117 0.894135 0.846088 O\n0.004883 0.394135 0.653912 O\n0.361807 0.220886 0.437406 O\n0.638193 0.720886 0.062594 O\n0.638193 0.779114 0.562594 O\n0.361807 0.279114 0.937406 O\n0.142184 0.252918 0.098445 O\n0.857816 0.752918 0.401555 O\n0.857816 0.747082 0.901555 O\n0.142184 0.247082 0.598445 O\n",
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],
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"density_atomic": 0.0857747891665732,
"volume": 1119.2099792116028,
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"formula_full": "Co8 P16 H16 O56",
"formula_reduced": "CoP2H2O7",
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"energy": -675.42817233,
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"spacegroup": 14
},
{
"id": "mp-9535",
"created_at": "2022-09-04T14:41:47.901311Z",
"structure_string": "Al6 Cd4 Te1 O12\n1.0\n-4.539145 4.539145 4.539145\n4.539145 -4.539145 4.539145\n4.539145 4.539145 -4.539145\nAl Cd Te O\n6 4 1 12\ndirect\n0.750000 0.500000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.500000 0.750000 0.250000 Al\n0.500000 0.250000 0.750000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.358586 0.358586 0.358586 Cd\n0.000000 0.641414 0.000000 Cd\n0.000000 0.000000 0.641414 Cd\n0.641414 0.000000 0.000000 Cd\n0.000000 0.000000 0.000000 Te\n0.722070 0.000000 0.435473 O\n0.277930 0.713404 0.277930 O\n0.286596 0.564527 0.564527 O\n0.564527 0.564527 0.286596 O\n0.000000 0.435473 0.722070 O\n0.713404 0.277930 0.277930 O\n0.277930 0.277930 0.713404 O\n0.722070 0.435473 0.000000 O\n0.435473 0.000000 0.722070 O\n0.435473 0.722070 0.000000 O\n0.564527 0.286596 0.564527 O\n0.000000 0.722070 0.435473 O\n",
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"elements": [
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],
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"formula_full": "Al6 Cd4 Te1 O12",
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"updated_at": "2021-11-28T01:35:28.153000Z",
"spacegroup": 217
},
{
"id": "mp-1032331",
"created_at": "2022-09-04T14:41:47.907035Z",
"structure_string": "Mg6 Cr1 Cu1 O8\n1.0\n8.585891 0.000000 0.000000\n0.000000 4.262869 0.000000\n0.000000 0.000000 4.262869\nMg Cr Cu O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249210 0.000000 0.500000 Mg\n0.750790 0.000000 0.500000 Mg\n0.249210 0.500000 0.000000 Mg\n0.750790 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cu\n0.261176 0.000000 0.000000 O\n0.738824 0.000000 0.000000 O\n0.243822 0.500000 0.500000 O\n0.756178 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Mg6 Cr1 Cu1 O8",
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{
"id": "mp-1100677",
"created_at": "2022-09-04T14:41:47.946523Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.868200 9.741205 0.000000\n-2.868200 9.741205 0.000000\n0.000000 0.754463 5.163848\nLi Mn Co O\n9 2 5 16\ndirect\n0.252255 0.252255 0.507252 Li\n0.371660 0.867566 0.754418 Li\n0.496785 0.496785 0.005253 Li\n0.634072 0.128845 0.240599 Li\n0.754466 0.754466 0.502188 Li\n0.867566 0.371660 0.754418 Li\n0.996044 0.996044 0.993631 Li\n0.128845 0.634072 0.240599 Li\n0.876762 0.876762 0.746695 Li\n0.000296 0.502855 0.995379 Mn\n0.502855 0.000296 0.995379 Mn\n0.121681 0.121681 0.258623 Co\n0.246980 0.746198 0.511574 Co\n0.375561 0.375561 0.751409 Co\n0.623829 0.623829 0.249252 Co\n0.746198 0.246980 0.511574 Co\n0.302707 0.302707 0.130720 O\n0.443683 0.930197 0.333689 O\n0.559501 0.559501 0.615313 O\n0.670590 0.201468 0.848627 O\n0.804243 0.804243 0.124347 O\n0.930197 0.443683 0.333689 O\n0.062865 0.062865 0.615824 O\n0.201468 0.670590 0.848627 O\n0.193424 0.193424 0.886358 O\n0.322958 0.811459 0.141560 O\n0.437505 0.437505 0.378362 O\n0.548424 0.072996 0.672470 O\n0.697188 0.697188 0.871065 O\n0.811459 0.322958 0.141560 O\n0.944938 0.944938 0.367076 O\n0.072996 0.548424 0.672470 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 8
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{
"id": "mp-755343",
"created_at": "2022-09-04T14:41:48.565859Z",
"structure_string": "Li2 Co3 Te1 O8\n1.0\n5.147769 -2.910818 0.000000\n5.147769 2.910818 0.000000\n3.501840 0.000000 4.765449\nLi Co Te O\n2 3 1 8\ndirect\n0.867184 0.867184 0.867184 Li\n0.132816 0.132816 0.132816 Li\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Te\n0.731446 0.731446 0.731446 O\n0.282343 0.736624 0.736624 O\n0.736624 0.736624 0.282343 O\n0.736624 0.282343 0.736624 O\n0.263376 0.717657 0.263376 O\n0.263376 0.263376 0.717657 O\n0.717657 0.263376 0.263376 O\n0.268554 0.268554 0.268554 O\n",
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],
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"volume": 142.81305970621148,
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"formula_full": "Li2 Co3 Te1 O8",
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"energy": -89.40458744,
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{
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{
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{
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}