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{
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"results": [
{
"id": "mp-1112185",
"created_at": "2022-09-04T14:44:08.958694Z",
"structure_string": "K2 Li1 Fe1 F6\n1.0\n5.770379 0.000000 0.000000\n2.885190 4.997295 0.000000\n2.885190 1.665765 4.711495\nK Li Fe F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.241642 0.758358 0.241642 F\n0.758358 0.758358 0.241642 F\n0.758358 0.241642 0.758358 F\n0.758358 0.241642 0.241642 F\n0.241642 0.758358 0.758358 F\n0.241642 0.241642 0.758358 F\n",
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{
"id": "mp-731813",
"created_at": "2022-09-04T14:44:13.286892Z",
"structure_string": "Pb4 Br10 N2\n1.0\n-4.242090 4.242090 7.230437\n4.242090 -4.242090 7.230437\n4.242090 4.242090 -7.230437\nPb Br N\n4 10 2\ndirect\n0.171378 0.671378 0.842757 Pb\n0.828622 0.328622 0.157243 Pb\n0.671378 0.828622 0.500000 Pb\n0.328622 0.171378 0.500000 Pb\n0.772797 0.272797 0.781480 Br\n0.491317 0.991317 0.218520 Br\n0.272797 0.491317 0.500000 Br\n0.991317 0.772797 0.500000 Br\n0.227203 0.727203 0.218520 Br\n0.508683 0.008683 0.781480 Br\n0.727203 0.508683 0.500000 Br\n0.008683 0.227203 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.750000 0.750000 0.000000 N\n0.250000 0.250000 0.000000 N\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Br-N-Pb",
"density": 5.283073920930925,
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"volume": 520.4563291020411,
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"formula_full": "Pb4 Br10 N2",
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"energy": -52.99956445,
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"updated_at": "2021-11-28T01:36:26.430000Z",
"spacegroup": 140
},
{
"id": "mp-775292",
"created_at": "2022-09-04T14:44:08.970253Z",
"structure_string": "Li8 V4 Si24 O60\n1.0\n7.147920 -8.452693 0.000000\n7.147920 8.452693 0.000000\n0.000000 0.000000 10.017589\nLi V Si O\n8 4 24 60\ndirect\n0.480052 0.019948 0.750000 Li\n0.241446 0.241446 0.000000 Li\n0.258554 0.258554 0.500000 Li\n0.980052 0.519948 0.750000 Li\n0.019948 0.480052 0.250000 Li\n0.741446 0.741446 0.500000 Li\n0.758554 0.758554 0.000000 Li\n0.519948 0.980052 0.250000 Li\n0.342006 0.157994 0.250000 V\n0.157994 0.342006 0.750000 V\n0.842006 0.657994 0.250000 V\n0.657994 0.842006 0.750000 V\n0.763073 0.021554 0.488427 Si\n0.706197 0.078078 0.953175 Si\n0.181704 0.043755 0.805194 Si\n0.978446 0.236927 0.488427 Si\n0.578078 0.206197 0.453175 Si\n0.921922 0.293803 0.953175 Si\n0.521554 0.263073 0.988427 Si\n0.043755 0.181704 0.194806 Si\n0.456245 0.318296 0.694806 Si\n0.793803 0.421922 0.453175 Si\n0.736927 0.478446 0.988427 Si\n0.318296 0.456245 0.305194 Si\n0.681704 0.543755 0.694806 Si\n0.263073 0.521554 0.011573 Si\n0.206197 0.578078 0.546825 Si\n0.543755 0.681704 0.305194 Si\n0.956245 0.818296 0.805194 Si\n0.478446 0.736927 0.011573 Si\n0.078078 0.706197 0.046825 Si\n0.421922 0.793803 0.546825 Si\n0.021554 0.763073 0.511573 Si\n0.818296 0.956245 0.194806 Si\n0.293803 0.921922 0.046825 Si\n0.236927 0.978446 0.511573 Si\n0.642367 0.003479 0.825578 O\n0.942453 0.057547 0.193537 O\n0.901699 0.098301 0.502710 O\n0.276296 0.013264 0.922275 O\n0.258122 0.031456 0.665554 O\n0.663572 0.111695 0.513830 O\n0.836741 0.163259 0.914624 O\n0.503479 0.142367 0.325578 O\n0.258131 0.093026 0.409676 O\n0.611695 0.163572 0.013830 O\n0.180248 0.156023 0.166082 O\n0.486736 0.223704 0.577725 O\n0.156023 0.180248 0.833918 O\n0.468544 0.241878 0.834446 O\n0.406974 0.241869 0.090324 O\n0.888305 0.336428 0.513830 O\n0.996521 0.357633 0.825578 O\n0.663259 0.336741 0.414624 O\n0.093026 0.258131 0.590324 O\n0.836428 0.388305 0.013830 O\n0.031456 0.258122 0.334446 O\n0.343977 0.319752 0.333918 O\n0.013264 0.276296 0.077725 O\n0.319752 0.343977 0.666082 O\n0.598301 0.401699 0.002710 O\n0.557547 0.442453 0.693537 O\n0.857633 0.496521 0.325578 O\n0.241869 0.406974 0.909676 O\n0.776296 0.513264 0.577725 O\n0.758122 0.531456 0.834446 O\n0.241878 0.468544 0.165554 O\n0.223704 0.486736 0.422275 O\n0.758131 0.593026 0.090324 O\n0.142367 0.503479 0.674422 O\n0.442453 0.557547 0.306463 O\n0.401699 0.598301 0.997290 O\n0.680248 0.656023 0.333918 O\n0.986736 0.723704 0.922275 O\n0.656023 0.680248 0.666082 O\n0.968544 0.741878 0.665554 O\n0.163572 0.611695 0.986170 O\n0.906974 0.741869 0.409676 O\n0.336741 0.663259 0.585376 O\n0.003479 0.642367 0.174422 O\n0.111695 0.663572 0.486170 O\n0.593026 0.758131 0.909676 O\n0.531456 0.758122 0.165554 O\n0.843977 0.819752 0.166082 O\n0.513264 0.776296 0.422275 O\n0.819752 0.843977 0.833918 O\n0.388305 0.836428 0.986170 O\n0.741869 0.906974 0.590324 O\n0.496521 0.857633 0.674422 O\n0.163259 0.836741 0.085376 O\n0.336428 0.888305 0.486170 O\n0.741878 0.968544 0.334446 O\n0.723704 0.986736 0.077725 O\n0.098301 0.901699 0.497290 O\n0.057547 0.942453 0.806463 O\n0.357633 0.996521 0.174422 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.597184737155169,
"density_atomic": 0.07930548927215304,
"volume": 1210.5088926512556,
"volume_molar": 7.5935988987266585,
"formula_full": "Li8 V4 Si24 O60",
"formula_reduced": "Li2V(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -772.1125266499998,
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"updated_at": "2021-11-28T01:36:37.996000Z",
"spacegroup": 64
},
{
"id": "mp-760072",
"created_at": "2022-09-04T14:44:08.980702Z",
"structure_string": "La7 Mn8 O23\n1.0\n7.894876 0.000000 0.000000\n0.000000 5.561409 0.000000\n0.000000 0.015705 11.120095\nLa Mn O\n7 8 23\ndirect\n0.500000 0.969515 0.504702 La\n0.500000 0.971762 0.000436 La\n0.000000 0.531605 0.254922 La\n0.500000 0.470816 0.247161 La\n0.500000 0.468068 0.747307 La\n0.000000 0.042436 0.492859 La\n0.000000 0.033346 0.992661 La\n0.252652 0.993144 0.752946 Mn\n0.747348 0.993144 0.752946 Mn\n0.250758 0.000164 0.248803 Mn\n0.749242 0.000164 0.248803 Mn\n0.244804 0.498189 0.993739 Mn\n0.244546 0.502664 0.505177 Mn\n0.755196 0.498189 0.993739 Mn\n0.755454 0.502664 0.505177 Mn\n0.000000 0.990736 0.216495 O\n0.777407 0.794346 0.896205 O\n0.785517 0.785637 0.391326 O\n0.222593 0.794346 0.896205 O\n0.214483 0.785637 0.391326 O\n0.705990 0.729235 0.637896 O\n0.294010 0.729235 0.637896 O\n0.714044 0.715013 0.141035 O\n0.285956 0.715013 0.141035 O\n0.500000 0.509912 0.962875 O\n0.500000 0.503129 0.470032 O\n0.000000 0.485583 0.038544 O\n0.000000 0.487506 0.518841 O\n0.214513 0.281952 0.360222 O\n0.216419 0.262178 0.862012 O\n0.785487 0.281952 0.360222 O\n0.783581 0.262178 0.862012 O\n0.273648 0.205204 0.608745 O\n0.726352 0.205204 0.608745 O\n0.288100 0.222699 0.110673 O\n0.711900 0.222699 0.110673 O\n0.500000 0.017756 0.783588 O\n0.500000 0.008856 0.283435 O\n",
"nsites": 38,
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"elements": [
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"Mn",
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],
"chemical_system": "La-Mn-O",
"density": 6.053251155194875,
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"volume": 488.2459461062299,
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"formula_full": "La7 Mn8 O23",
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"energy": -330.1582495199999,
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"updated_at": "2021-11-28T01:36:34.105000Z",
"spacegroup": 6
},
{
"id": "mp-1180184",
"created_at": "2022-09-04T14:44:08.992249Z",
"structure_string": "Ni1 S2 O12\n1.0\n-6.289223 0.000000 0.000000\n-0.151719 -6.990376 0.000000\n2.633223 2.224415 7.130129\nNi S O\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.484940 0.425894 0.695922 S\n0.515060 0.574106 0.304078 S\n0.309777 0.264904 0.599115 O\n0.690223 0.735096 0.400885 O\n0.437575 0.616898 0.799349 O\n0.562425 0.383102 0.200651 O\n0.708096 0.396366 0.685290 O\n0.291904 0.603634 0.314710 O\n0.020455 0.937376 0.225491 O\n0.979545 0.062624 0.774509 O\n0.942608 0.247017 0.083609 O\n0.057392 0.752983 0.916391 O\n0.808067 0.934339 0.125374 O\n0.191933 0.065661 0.874626 O\n",
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"elements": [
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"density": 1.6676743625753856,
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"volume": 313.46923034258003,
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"formula_full": "Ni1 S2 O12",
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{
"id": "mp-19715",
"created_at": "2022-09-04T14:44:13.357065Z",
"structure_string": "U4 Si4\n1.0\n3.606532 0.000000 0.000000\n0.000000 5.022614 0.000000\n0.000000 0.000000 8.623904\nU Si\n4 4\ndirect\n0.250000 0.365180 0.713534 U\n0.750000 0.634820 0.286466 U\n0.750000 0.865180 0.786466 U\n0.250000 0.134820 0.213534 U\n0.250000 0.841745 0.521099 Si\n0.750000 0.158255 0.478901 Si\n0.750000 0.341745 0.978901 Si\n0.250000 0.658255 0.021099 Si\n",
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"volume": 156.21527805578535,
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"formula_full": "U4 Si4",
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{
"id": "mp-30861",
"created_at": "2022-09-04T14:44:16.069426Z",
"structure_string": "Pu2 Zn4\n1.0\n0.000000 3.857174 3.857174\n3.857174 0.000000 3.857174\n3.857174 3.857174 0.000000\nPu Zn\n2 4\ndirect\n0.750000 0.750000 0.750000 Pu\n0.500000 0.500000 0.500000 Pu\n0.125000 0.125000 0.625000 Zn\n0.125000 0.625000 0.125000 Zn\n0.125000 0.125000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n",
"nsites": 6,
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"elements": [
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"density": 10.845806313885582,
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"volume": 114.77245929941374,
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"formula_full": "Pu2 Zn4",
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"energy": -34.7719496,
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"updated_at": "2021-11-28T01:36:38.143000Z",
"spacegroup": 227
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{
"id": "mp-1097387",
"created_at": "2022-09-04T14:44:09.003594Z",
"structure_string": "Li2 Rh1 Au1\n1.0\n-4.955506 5.243772 7.420079\n4.955506 -5.243772 7.420079\n4.955506 5.243772 -7.420079\nLi Rh Au\n2 1 1\ndirect\n0.000000 0.250226 0.250226 Li\n0.000000 0.749774 0.749774 Li\n0.000000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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],
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"density": 0.6755198842822722,
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"formula_full": "Li2 Rh1 Au1",
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{
"id": "mp-1179202",
"created_at": "2022-09-04T14:44:09.004310Z",
"structure_string": "Sr2 Cu2 H8 C8 O16\n1.0\n10.408425 0.000000 0.000000\n0.000000 7.691909 0.000000\n0.000000 1.536057 8.083447\nSr Cu H C O\n2 2 8 8 16\ndirect\n0.768580 0.000000 0.750000 Sr\n0.231420 0.000000 0.250000 Sr\n0.599761 0.500000 0.750000 Cu\n0.400239 0.500000 0.250000 Cu\n0.859983 0.419923 0.083451 H\n0.859983 0.580077 0.416549 H\n0.140017 0.580077 0.916549 H\n0.140017 0.419923 0.583451 H\n0.432143 0.296925 0.649143 H\n0.432143 0.703075 0.850857 H\n0.567857 0.703075 0.350857 H\n0.567857 0.296925 0.149143 H\n0.463926 0.319534 0.771370 C\n0.463926 0.680466 0.728630 C\n0.536074 0.680466 0.228630 C\n0.536074 0.319534 0.271370 C\n0.398555 0.209525 0.907999 C\n0.398555 0.790475 0.592001 C\n0.601445 0.790475 0.092001 C\n0.601445 0.209525 0.407999 C\n0.810432 0.272137 0.865915 O\n0.810432 0.727863 0.634085 O\n0.189568 0.727863 0.134085 O\n0.189568 0.272137 0.365915 O\n0.272094 0.321183 0.235222 O\n0.272094 0.678817 0.264778 O\n0.727906 0.678817 0.764778 O\n0.727906 0.321183 0.735222 O\n0.620472 0.071151 0.506063 O\n0.620472 0.928849 0.993937 O\n0.379528 0.928849 0.493937 O\n0.379528 0.071151 0.006063 O\n0.337097 0.361426 0.874109 O\n0.337097 0.638574 0.625891 O\n0.662903 0.638574 0.125891 O\n0.662903 0.361426 0.374109 O\n",
"nsites": 36,
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"elements": [
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"volume": 647.166085189162,
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"formula_full": "Sr2 Cu2 H8 C8 O16",
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"energy": -198.42876147,
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{
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"structure_string": "Li1 Sc4 Si4 O14\n1.0\n5.823952 0.057925 3.457052\n1.995930 5.471567 3.457052\n0.081918 0.057925 6.772217\nLi Sc Si O\n1 4 4 14\ndirect\n0.243460 0.243460 0.243460 Li\n0.974756 0.512041 0.974756 Sc\n0.512041 0.974756 0.974756 Sc\n0.974756 0.974756 0.512041 Sc\n0.001721 0.001721 0.001721 Sc\n0.501299 0.998067 0.501299 Si\n0.998067 0.501299 0.501299 Si\n0.501299 0.501299 0.998067 Si\n0.504477 0.504477 0.504477 Si\n0.425623 0.821733 0.821733 O\n0.174058 0.576283 0.576283 O\n0.821733 0.425623 0.821733 O\n0.821733 0.821733 0.425623 O\n0.426191 0.426191 0.828365 O\n0.426191 0.828365 0.426191 O\n0.183021 0.575025 0.183021 O\n0.576283 0.174058 0.576283 O\n0.127566 0.127566 0.127566 O\n0.883030 0.883030 0.883030 O\n0.828365 0.426191 0.426191 O\n0.576283 0.576283 0.174058 O\n0.183021 0.183021 0.575025 O\n0.575025 0.183021 0.183021 O\n",
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},
{
"id": "mp-36305",
"created_at": "2022-09-04T14:44:09.089845Z",
"structure_string": "Pr4 U2 Te8\n1.0\n-4.760150 4.760150 4.743956\n4.760150 -4.760150 4.743956\n4.760150 4.760150 -4.743956\nPr U Te\n4 2 8\ndirect\n0.000325 0.375000 0.125325 Pr\n0.249675 0.875000 0.874675 Pr\n0.625000 0.750325 0.625325 Pr\n0.125000 0.999675 0.374675 Pr\n0.750000 0.250000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.380941 0.280499 0.250919 Te\n0.220420 0.469501 0.600443 Te\n0.869977 0.619059 0.899557 Te\n0.380023 0.779580 0.249081 Te\n0.869059 0.619977 0.399557 Te\n0.530499 0.130941 0.750919 Te\n0.719501 0.970420 0.100443 Te\n0.029580 0.130023 0.749081 Te\n",
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"elements": [
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],
"chemical_system": "Pr-Te-U",
"density": 7.95751297518518,
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"formula_full": "Pr4 U2 Te8",
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"updated_at": "2021-11-28T01:36:38.270000Z",
"spacegroup": 122
},
{
"id": "mp-775349",
"created_at": "2022-09-04T14:44:13.406882Z",
"structure_string": "Li8 Cr4 Si24 O60\n1.0\n5.006410 -8.671357 0.000000\n5.006410 8.671357 0.000000\n0.000000 0.000000 14.239530\nLi Cr Si O\n8 4 24 60\ndirect\n0.499811 0.000000 0.500000 Li\n0.000000 0.499811 0.500000 Li\n0.000000 0.499811 0.000000 Li\n0.499811 0.000000 0.000000 Li\n0.500189 0.500189 0.500000 Li\n0.500189 0.500189 0.000000 Li\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.001571 Cr\n0.666667 0.333333 0.501571 Cr\n0.666667 0.333333 0.998429 Cr\n0.333333 0.666667 0.498429 Cr\n0.127102 0.361091 0.638391 Si\n0.361091 0.127102 0.138391 Si\n0.361091 0.127102 0.361609 Si\n0.127102 0.361091 0.861609 Si\n0.234890 0.361667 0.360792 Si\n0.361667 0.234890 0.639208 Si\n0.361667 0.234890 0.860792 Si\n0.234890 0.361667 0.139208 Si\n0.126776 0.765110 0.360792 Si\n0.765110 0.126776 0.639208 Si\n0.765110 0.126776 0.860792 Si\n0.126776 0.765110 0.139208 Si\n0.872898 0.233989 0.361609 Si\n0.872898 0.233989 0.138391 Si\n0.233989 0.872898 0.638391 Si\n0.233989 0.872898 0.861609 Si\n0.638909 0.766011 0.638391 Si\n0.766011 0.638909 0.138391 Si\n0.766011 0.638909 0.361609 Si\n0.638909 0.766011 0.861609 Si\n0.873224 0.638333 0.639208 Si\n0.638333 0.873224 0.360792 Si\n0.873224 0.638333 0.860792 Si\n0.638333 0.873224 0.139208 Si\n0.051401 0.285056 0.383254 O\n0.285056 0.051401 0.616746 O\n0.285056 0.051401 0.883254 O\n0.051401 0.285056 0.116746 O\n0.283942 0.232268 0.385060 O\n0.232268 0.283942 0.614940 O\n0.283942 0.232268 0.114940 O\n0.232268 0.283942 0.885060 O\n0.418948 0.154252 0.250000 O\n0.154252 0.418948 0.750000 O\n0.265463 0.406399 0.250000 O\n0.406399 0.265463 0.750000 O\n0.513939 0.170328 0.422108 O\n0.513939 0.170328 0.077892 O\n0.170328 0.513939 0.577892 O\n0.170328 0.513939 0.922108 O\n0.657662 0.168863 0.575326 O\n0.168863 0.657662 0.424674 O\n0.657662 0.168863 0.924674 O\n0.168863 0.657662 0.075326 O\n0.767732 0.051674 0.114940 O\n0.767732 0.051674 0.385060 O\n0.051674 0.767732 0.614940 O\n0.051674 0.767732 0.885060 O\n0.511200 0.342338 0.575326 O\n0.342338 0.511200 0.424674 O\n0.511200 0.342338 0.924674 O\n0.342338 0.511200 0.075326 O\n0.140935 0.734537 0.250000 O\n0.734537 0.140935 0.750000 O\n0.845748 0.264696 0.250000 O\n0.264696 0.845748 0.750000 O\n0.656389 0.486061 0.422108 O\n0.656389 0.486061 0.077892 O\n0.486061 0.656389 0.577892 O\n0.486061 0.656389 0.922108 O\n0.948599 0.233655 0.616746 O\n0.233655 0.948599 0.383254 O\n0.948599 0.233655 0.883254 O\n0.233655 0.948599 0.116746 O\n0.829672 0.343611 0.422108 O\n0.343611 0.829672 0.577892 O\n0.829672 0.343611 0.077892 O\n0.343611 0.829672 0.922108 O\n0.488800 0.831137 0.424674 O\n0.831137 0.488800 0.575326 O\n0.831137 0.488800 0.924674 O\n0.488800 0.831137 0.075326 O\n0.735304 0.581052 0.250000 O\n0.581052 0.735304 0.750000 O\n0.593601 0.859065 0.250000 O\n0.859065 0.593601 0.750000 O\n0.714944 0.766345 0.116746 O\n0.766345 0.714944 0.616746 O\n0.714944 0.766345 0.383254 O\n0.766345 0.714944 0.883254 O\n0.948326 0.716058 0.114940 O\n0.948326 0.716058 0.385060 O\n0.716058 0.948326 0.614940 O\n0.716058 0.948326 0.885060 O\n",
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"elements": [
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"O"
],
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"formula_full": "Li8 Cr4 Si24 O60",
"formula_reduced": "Li2Cr(Si2O5)3",
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"energy": -768.40861963,
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"updated_at": "2021-11-28T01:36:32.011000Z",
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}
]
}