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{
"id": "mp-1225952",
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"structure_string": "Cs2 Nb2 W2 O12\n1.0\n-3.715897 3.748928 5.290479\n3.715897 -3.748928 5.290479\n3.715897 3.748928 -5.290479\nCs Nb W O\n2 2 2 12\ndirect\n0.624001 0.874001 0.750000 Cs\n0.375999 0.125999 0.250000 Cs\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.059537 0.809537 0.250000 O\n0.688320 0.438320 0.250000 O\n0.059575 0.817063 0.621288 O\n0.695775 0.438286 0.878712 O\n0.695775 0.817063 0.257488 O\n0.059575 0.438286 0.242512 O\n0.940463 0.190463 0.750000 O\n0.311680 0.561680 0.750000 O\n0.940425 0.182937 0.378712 O\n0.304225 0.561714 0.121288 O\n0.304225 0.182937 0.742512 O\n0.940425 0.561714 0.757488 O\n",
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{
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},
{
"id": "mp-1222824",
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"structure_string": "Lu3 Sc3 Fe6 O18\n1.0\n2.975236 -5.153261 0.000000\n2.975236 5.153261 0.000000\n0.000000 0.000000 11.689214\nLu Sc Fe O\n3 3 6 18\ndirect\n0.333333 0.666667 0.733199 Lu\n0.000000 0.000000 0.733126 Lu\n0.000000 0.000000 0.233455 Lu\n0.333333 0.666667 0.234050 Sc\n0.666667 0.333333 0.773366 Sc\n0.666667 0.333333 0.272989 Sc\n0.665433 0.664348 0.498860 Fe\n0.335652 0.001085 0.498860 Fe\n0.998915 0.334567 0.498860 Fe\n0.665054 0.000821 0.000886 Fe\n0.999179 0.664233 0.000886 Fe\n0.335767 0.334946 0.000886 Fe\n0.333333 0.666667 0.522410 O\n0.000000 0.000000 0.519094 O\n0.000000 0.000000 0.023514 O\n0.333333 0.666667 0.019222 O\n0.667156 0.632444 0.667027 O\n0.367556 0.034712 0.667027 O\n0.965288 0.332844 0.667027 O\n0.656445 0.023656 0.169351 O\n0.976344 0.632789 0.169351 O\n0.367211 0.343555 0.169351 O\n0.666667 0.333333 0.974566 O\n0.666667 0.333333 0.470374 O\n0.667243 0.981752 0.834250 O\n0.018248 0.685490 0.834250 O\n0.314510 0.332757 0.834250 O\n0.659710 0.685391 0.332466 O\n0.314609 0.974319 0.332466 O\n0.025681 0.340290 0.332466 O\n",
"nsites": 30,
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"elements": [
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"volume": 358.4419773631172,
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"formula_full": "Lu3 Sc3 Fe6 O18",
"formula_reduced": "LuSc(FeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -257.61531849,
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{
"id": "mp-546920",
"created_at": "2022-09-04T14:44:11.125498Z",
"structure_string": "Li2 C4 O4\n1.0\n4.830853 3.624234 0.000000\n-4.830853 3.624234 0.000000\n0.000000 0.703058 3.306522\nLi C O\n2 4 4\ndirect\n0.352717 0.647283 0.000000 Li\n0.647283 0.352717 0.000000 Li\n0.107824 0.892176 0.500000 C\n0.861252 0.861252 0.664786 C\n0.892176 0.107824 0.500000 C\n0.138748 0.138748 0.335214 C\n0.306528 0.306528 0.137350 O\n0.761061 0.238939 0.500000 O\n0.238939 0.761061 0.500000 O\n0.693472 0.693472 0.862650 O\n",
"nsites": 10,
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"elements": [
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"volume": 115.78211136479848,
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"formula_full": "Li2 C4 O4",
"formula_reduced": "Li(CO)2",
"formula_anonymous": "AB2C2",
"energy": -74.04417543000001,
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"spacegroup": 12
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{
"id": "mp-1213579",
"created_at": "2022-09-04T14:44:11.129649Z",
"structure_string": "Gd8 Sc12 Si16\n1.0\n6.944741 0.000000 0.000000\n0.000000 7.271629 0.000000\n0.000000 0.000000 13.819851\nGd Sc Si\n8 12 16\ndirect\n0.009594 0.173750 0.096743 Gd\n0.990406 0.826250 0.903257 Gd\n0.490406 0.673750 0.903257 Gd\n0.990406 0.826250 0.596743 Gd\n0.509594 0.326250 0.096743 Gd\n0.009594 0.173750 0.403257 Gd\n0.509594 0.326250 0.403257 Gd\n0.490406 0.673750 0.596743 Gd\n0.161621 0.504967 0.750000 Sc\n0.838379 0.495033 0.250000 Sc\n0.338379 0.004967 0.250000 Sc\n0.661621 0.995033 0.750000 Sc\n0.327735 0.175331 0.623712 Sc\n0.672265 0.824669 0.376288 Sc\n0.172265 0.675331 0.376288 Sc\n0.672265 0.824669 0.123712 Sc\n0.827735 0.324669 0.623712 Sc\n0.327735 0.175331 0.876288 Sc\n0.827735 0.324669 0.876288 Sc\n0.172265 0.675331 0.123712 Sc\n0.033472 0.120125 0.750000 Si\n0.966528 0.879875 0.250000 Si\n0.466528 0.620125 0.250000 Si\n0.533472 0.379875 0.750000 Si\n0.285566 0.877599 0.750000 Si\n0.714434 0.122401 0.250000 Si\n0.214434 0.377599 0.250000 Si\n0.785566 0.622401 0.750000 Si\n0.154751 0.463853 0.538721 Si\n0.845249 0.536147 0.461279 Si\n0.345249 0.963853 0.461279 Si\n0.845249 0.536147 0.038721 Si\n0.654751 0.036147 0.538721 Si\n0.154751 0.463853 0.961279 Si\n0.654751 0.036147 0.961279 Si\n0.345249 0.963853 0.038721 Si\n",
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"density": 5.346011799616194,
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"volume": 697.8966718962621,
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"formula_full": "Gd8 Sc12 Si16",
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},
{
"id": "mp-1036220",
"created_at": "2022-09-04T14:44:11.137806Z",
"structure_string": "Li1 Mg14 Mn1 O16\n1.0\n4.261041 0.000000 0.000000\n0.000000 8.485156 0.000000\n0.000000 0.000000 8.533587\nLi Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.741987 0.000000 Mg\n0.500000 0.258013 0.000000 Mg\n0.500000 0.747928 0.500000 Mg\n0.500000 0.252072 0.500000 Mg\n0.500000 0.000000 0.748350 Mg\n0.500000 0.500000 0.755465 Mg\n0.500000 0.000000 0.251650 Mg\n0.500000 0.500000 0.244535 Mg\n0.000000 0.744692 0.749552 Mg\n0.000000 0.255308 0.749552 Mg\n0.000000 0.744692 0.250448 Mg\n0.000000 0.255308 0.250448 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.751232 O\n0.000000 0.500000 0.745359 O\n0.000000 0.000000 0.248768 O\n0.000000 0.500000 0.254641 O\n0.500000 0.751415 0.751432 O\n0.500000 0.248585 0.751432 O\n0.500000 0.751415 0.248568 O\n0.500000 0.248585 0.248568 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.770239 0.000000 O\n0.000000 0.229761 0.000000 O\n0.000000 0.752882 0.500000 O\n0.000000 0.247118 0.500000 O\n",
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"formula_full": "Li1 Mg14 Mn1 O16",
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{
"id": "mp-1177508",
"created_at": "2022-09-04T14:44:11.139808Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.886621 8.470906 0.000000\n-4.886621 8.470906 0.000000\n0.000000 0.157284 14.268698\nLi V P O\n6 6 16 58\ndirect\n0.225595 0.081416 0.940253 Li\n0.081416 0.225595 0.440253 Li\n0.687706 0.226273 0.941003 Li\n0.226273 0.687706 0.441003 Li\n0.907771 0.775663 0.558928 Li\n0.775663 0.907771 0.058928 Li\n0.563773 0.005694 0.257775 V\n0.996918 0.433205 0.244897 V\n0.565824 0.437031 0.746450 V\n0.437031 0.565824 0.246450 V\n0.005694 0.563773 0.757775 V\n0.433205 0.996918 0.744897 V\n0.234880 0.086715 0.157049 P\n0.086715 0.234880 0.657049 P\n0.686145 0.088206 0.661181 P\n0.326125 0.338535 0.370141 P\n0.338535 0.326125 0.870141 P\n0.683900 0.228259 0.158667 P\n0.771271 0.312212 0.340468 P\n0.088206 0.686145 0.161181 P\n0.912437 0.312894 0.837741 P\n0.228259 0.683900 0.658667 P\n0.312212 0.771271 0.840468 P\n0.666561 0.672682 0.131145 P\n0.672682 0.666561 0.631145 P\n0.312894 0.912437 0.337741 P\n0.913006 0.765898 0.341776 P\n0.765898 0.913006 0.841776 P\n0.224984 0.006870 0.420286 O\n0.255129 0.088287 0.669570 O\n0.986972 0.216707 0.741668 O\n0.006870 0.224984 0.920286 O\n0.384953 0.096142 0.181121 O\n0.088287 0.255129 0.169570 O\n0.333059 0.180810 0.828143 O\n0.524192 0.094671 0.677469 O\n0.756821 0.995534 0.931477 O\n0.662658 0.080865 0.166624 O\n0.180810 0.333059 0.328143 O\n0.478680 0.186727 0.326460 O\n0.096142 0.384953 0.681121 O\n0.325274 0.334224 0.474141 O\n0.334224 0.325274 0.974141 O\n0.094671 0.524192 0.177469 O\n0.487487 0.328648 0.829127 O\n0.186727 0.478680 0.826460 O\n0.657107 0.258440 0.666769 O\n0.794782 0.211933 0.244522 O\n0.749752 0.236659 0.066244 O\n0.765528 0.230927 0.426153 O\n0.520967 0.380453 0.179290 O\n0.328648 0.487487 0.329127 O\n0.080865 0.662658 0.666624 O\n0.742408 0.338838 0.838060 O\n0.380453 0.520967 0.679290 O\n0.014338 0.242999 0.565578 O\n0.995534 0.756821 0.431477 O\n0.617637 0.474442 0.319509 O\n0.258440 0.657107 0.166769 O\n0.008417 0.787042 0.256175 O\n0.915945 0.339662 0.335076 O\n0.667903 0.518966 0.675364 O\n0.474442 0.617637 0.819509 O\n0.230927 0.765528 0.926153 O\n0.236659 0.749752 0.566244 O\n0.211933 0.794782 0.744522 O\n0.338838 0.742408 0.338060 O\n0.815028 0.520888 0.175900 O\n0.903389 0.476584 0.823321 O\n0.518966 0.667903 0.175364 O\n0.668305 0.670905 0.527374 O\n0.670905 0.668305 0.027374 O\n0.904648 0.615236 0.322548 O\n0.520888 0.815028 0.675900 O\n0.820283 0.667410 0.671841 O\n0.339662 0.915945 0.835076 O\n0.216707 0.986972 0.241668 O\n0.242999 0.014338 0.065578 O\n0.476584 0.903389 0.323321 O\n0.667410 0.820283 0.171841 O\n0.911610 0.744391 0.834512 O\n0.615236 0.904648 0.822548 O\n0.995141 0.772509 0.078195 O\n0.744391 0.911610 0.334512 O\n0.772509 0.995141 0.578195 O\n0.787042 0.008417 0.756175 O\n",
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{
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{
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}