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{
"id": "mp-1218014",
"created_at": "2022-09-04T14:40:16.705079Z",
"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n5.604547 -5.609598 0.000000\n5.604547 5.609598 0.000000\n0.000000 0.000000 5.257564\nSr Pr Al O\n2 2 6 14\ndirect\n0.161478 0.838521 0.489670 Sr\n0.838521 0.161479 0.489670 Sr\n0.662841 0.662841 0.511455 Pr\n0.337159 0.337159 0.511455 Pr\n0.358519 0.641481 0.039437 Al\n0.855789 0.855789 0.961045 Al\n0.641481 0.358519 0.039437 Al\n0.144211 0.144211 0.961045 Al\n0.500000 0.000000 0.998792 Al\n0.000000 0.500000 0.998792 Al\n0.368763 0.631237 0.706921 O\n0.848686 0.848686 0.291670 O\n0.631237 0.368763 0.706921 O\n0.151314 0.151314 0.291670 O\n0.000000 0.000000 0.833898 O\n0.500000 0.500000 0.191394 O\n0.419051 0.833553 0.188092 O\n0.908370 0.661092 0.806090 O\n0.580949 0.166447 0.188092 O\n0.091630 0.338908 0.806090 O\n0.338908 0.091630 0.806090 O\n0.833553 0.419051 0.188092 O\n0.661092 0.908370 0.806090 O\n0.166447 0.580949 0.188092 O\n",
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{
"id": "mp-1105096",
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"structure_string": "K2 H4 Os1 O6\n1.0\n3.205783 3.205783 3.461968\n3.205783 -3.205783 -3.461968\n-3.205783 3.205783 -3.461968\nK H Os O\n2 4 1 6\ndirect\n0.500000 0.250000 0.750000 K\n0.500000 0.750000 0.250000 K\n0.655112 0.827556 0.827556 H\n0.344888 0.172444 0.172444 H\n0.000000 0.172444 0.827556 H\n0.000000 0.827556 0.172444 H\n0.000000 0.500000 0.500000 Os\n0.000000 0.238755 0.238755 O\n0.000000 0.761245 0.761245 O\n0.440819 0.720409 0.720409 O\n0.559181 0.279591 0.279591 O\n0.000000 0.279591 0.720409 O\n0.000000 0.720409 0.279591 O\n",
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"spacegroup": 139
},
{
"id": "mp-1047894",
"created_at": "2022-09-04T14:40:12.919173Z",
"structure_string": "Ba4 Mg4 Fe4 F28\n1.0\n9.994940 0.000000 0.000000\n0.000000 5.640348 0.000000\n0.000000 0.520666 9.690287\nBa Mg Fe F\n4 4 4 28\ndirect\n0.321863 0.736477 0.498999 Ba\n0.821863 0.263523 0.001001 Ba\n0.678137 0.263523 0.501001 Ba\n0.178137 0.736477 0.998999 Ba\n0.394844 0.302286 0.810009 Mg\n0.894844 0.697714 0.689991 Mg\n0.105156 0.302286 0.310009 Mg\n0.605156 0.697714 0.189991 Mg\n0.609584 0.805075 0.812786 Fe\n0.390416 0.194925 0.187214 Fe\n0.890416 0.805075 0.312786 Fe\n0.109584 0.194925 0.687214 Fe\n0.446313 0.885111 0.125878 F\n0.049212 0.627269 0.368875 F\n0.713715 0.529221 0.750972 F\n0.286285 0.470779 0.249028 F\n0.457977 0.110996 0.367082 F\n0.811384 0.742613 0.498895 F\n0.779864 0.973495 0.751802 F\n0.957977 0.889004 0.132918 F\n0.450788 0.627269 0.868875 F\n0.213715 0.470779 0.749028 F\n0.053687 0.885111 0.625878 F\n0.553687 0.114889 0.874122 F\n0.279864 0.026505 0.748198 F\n0.958626 0.612764 0.872672 F\n0.542023 0.889004 0.632918 F\n0.042023 0.110996 0.867082 F\n0.220136 0.026505 0.248198 F\n0.946313 0.114889 0.374122 F\n0.458626 0.387236 0.627328 F\n0.950788 0.372731 0.631125 F\n0.041374 0.387236 0.127328 F\n0.720136 0.973495 0.251802 F\n0.541374 0.612764 0.372672 F\n0.311384 0.257387 0.001105 F\n0.188616 0.257387 0.501105 F\n0.688616 0.742613 0.998895 F\n0.549212 0.372731 0.131125 F\n0.786285 0.529221 0.250972 F\n",
"nsites": 40,
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"formula_full": "Ba4 Mg4 Fe4 F28",
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"energy": -240.57557954,
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},
{
"id": "mp-1222359",
"created_at": "2022-09-04T14:40:10.390687Z",
"structure_string": "Lu1 Mn6 Ga1 Ge5\n1.0\n-2.578567 -4.466208 0.000264\n-5.156677 -0.000263 0.000132\n0.000207 0.000358 -8.121485\nLu Mn Ga Ge\n1 6 1 5\ndirect\n0.999981 0.000000 0.998594 Lu\n0.499997 0.499976 0.249216 Mn\n0.500007 0.000000 0.249204 Mn\n0.999973 0.500024 0.249216 Mn\n0.499995 0.499984 0.751336 Mn\n0.500013 0.000000 0.751321 Mn\n0.999979 0.500016 0.751336 Mn\n0.999943 0.000000 0.655893 Ga\n0.666622 0.666692 0.999336 Ge\n0.333314 0.333308 0.999336 Ge\n0.666654 0.666643 0.502044 Ge\n0.333298 0.333357 0.502044 Ge\n0.000024 0.000000 0.341121 Ge\n",
"nsites": 13,
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"elements": [
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"Ge"
],
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"density": 8.3233336837618,
"density_atomic": 0.06950432354710293,
"volume": 187.03872416210092,
"volume_molar": 8.664411726730654,
"formula_full": "Lu1 Mn6 Ga1 Ge5",
"formula_reduced": "LuMn6GaGe5",
"formula_anonymous": "ABC5D6",
"energy": -89.53245113,
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"updated_at": "2021-11-28T01:34:55.794000Z",
"spacegroup": 183
},
{
"id": "mp-559325",
"created_at": "2022-09-04T14:40:35.987649Z",
"structure_string": "Ba14 Sc12 Al4 O38\n1.0\n2.928578 -5.072445 0.000000\n2.928578 5.072445 0.000000\n0.000000 0.000000 35.674517\nBa Sc Al O\n14 12 4 38\ndirect\n0.000000 0.000000 0.053618 Ba\n0.333333 0.666667 0.892553 Ba\n0.333333 0.666667 0.327650 Ba\n0.000000 0.000000 0.946382 Ba\n0.000000 0.000000 0.446382 Ba\n0.666667 0.333333 0.392553 Ba\n0.333333 0.666667 0.172350 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.607447 Ba\n0.666667 0.333333 0.107447 Ba\n0.000000 0.000000 0.553618 Ba\n0.666667 0.333333 0.827650 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.672350 Ba\n0.000000 0.000000 0.851643 Sc\n0.333333 0.666667 0.505520 Sc\n0.666667 0.333333 0.494480 Sc\n0.666667 0.333333 0.921268 Sc\n0.333333 0.666667 0.994480 Sc\n0.333333 0.666667 0.421268 Sc\n0.666667 0.333333 0.005520 Sc\n0.666667 0.333333 0.578732 Sc\n0.000000 0.000000 0.351643 Sc\n0.000000 0.000000 0.148357 Sc\n0.333333 0.666667 0.078732 Sc\n0.000000 0.000000 0.648357 Sc\n0.333333 0.666667 0.798794 Al\n0.666667 0.333333 0.298794 Al\n0.333333 0.666667 0.701206 Al\n0.666667 0.333333 0.201206 Al\n0.332213 0.166107 0.887582 O\n0.168341 0.336683 0.684949 O\n0.336683 0.168341 0.184949 O\n0.166107 0.332213 0.112418 O\n0.333333 0.666667 0.750000 O\n0.990281 0.495140 0.538062 O\n0.667787 0.833893 0.387582 O\n0.663317 0.831659 0.815051 O\n0.009719 0.504860 0.038062 O\n0.168341 0.336683 0.815051 O\n0.168341 0.831659 0.815051 O\n0.504860 0.009719 0.961938 O\n0.831659 0.168341 0.315051 O\n0.166107 0.833893 0.387582 O\n0.009719 0.504860 0.461938 O\n0.666667 0.333333 0.250000 O\n0.833893 0.667787 0.887582 O\n0.168341 0.831659 0.684949 O\n0.504860 0.495140 0.961938 O\n0.833893 0.166107 0.887582 O\n0.166107 0.332213 0.387582 O\n0.504860 0.495140 0.538062 O\n0.663317 0.831659 0.684949 O\n0.336683 0.168341 0.315051 O\n0.831659 0.168341 0.184949 O\n0.667787 0.833893 0.112418 O\n0.990281 0.495140 0.961938 O\n0.833893 0.667787 0.612418 O\n0.831659 0.663317 0.315051 O\n0.504860 0.009719 0.538062 O\n0.833893 0.166107 0.612418 O\n0.495140 0.504860 0.461938 O\n0.166107 0.833893 0.112418 O\n0.495140 0.990281 0.461938 O\n0.495140 0.504860 0.038062 O\n0.495140 0.990281 0.038062 O\n0.831659 0.663317 0.184949 O\n0.332213 0.166107 0.612418 O\n",
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"elements": [
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],
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"density": 4.978909493266198,
"density_atomic": 0.06415738776551394,
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"volume_molar": 9.386511779454084,
"formula_full": "Ba14 Sc12 Al4 O38",
"formula_reduced": "Ba7Sc6Al2O19",
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"energy": -545.3687080300001,
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"spacegroup": 194
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{
"id": "mp-1023593",
"created_at": "2022-09-04T14:40:20.966632Z",
"structure_string": "Mg15 Sn1\n1.0\n3.184080 -5.514989 0.000000\n3.184080 5.514989 0.000000\n0.000000 0.000000 10.472638\nMg Sn\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.999443 0.499722 0.500000 Mg\n0.000039 0.500019 0.000000 Mg\n0.500278 0.499722 0.500000 Mg\n0.499981 0.500019 0.000000 Mg\n0.500278 0.000557 0.500000 Mg\n0.499981 0.999961 0.000000 Mg\n0.166846 0.333693 0.249976 Mg\n0.166846 0.333693 0.750024 Mg\n0.166846 0.833154 0.249976 Mg\n0.166846 0.833154 0.750024 Mg\n0.666307 0.833154 0.249976 Mg\n0.666307 0.833154 0.750024 Mg\n0.666667 0.333333 0.249990 Mg\n0.666667 0.333333 0.750010 Mg\n0.000000 0.000000 0.500000 Sn\n",
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"density": 2.181914379528243,
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"volume": 367.8025271437527,
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"formula_full": "Mg15 Sn1",
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{
"id": "mp-1224904",
"created_at": "2022-09-04T14:40:12.514056Z",
"structure_string": "Ga2 Fe1 P3 O12\n1.0\n2.491393 4.360250 0.000000\n-2.491393 4.360250 0.000000\n0.000000 0.022282 11.282663\nGa Fe P O\n2 1 3 12\ndirect\n0.541535 0.000278 0.665106 Ga\n0.999722 0.458465 0.334894 Ga\n0.453856 0.546144 0.000000 Fe\n0.458327 0.541673 0.500000 P\n0.543009 0.002140 0.169323 P\n0.997860 0.456991 0.830677 P\n0.588263 0.314754 0.605765 O\n0.316142 0.094688 0.275059 O\n0.088738 0.587568 0.936943 O\n0.685246 0.411737 0.394235 O\n0.905312 0.683858 0.724941 O\n0.412432 0.911262 0.063057 O\n0.409828 0.857367 0.540351 O\n0.859633 0.727462 0.207863 O\n0.732053 0.406930 0.870006 O\n0.142633 0.590172 0.459649 O\n0.272538 0.140367 0.792137 O\n0.593070 0.267947 0.129994 O\n",
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"formula_full": "Ga2 Fe1 P3 O12",
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"spacegroup": 5
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{
"id": "mp-1112060",
"created_at": "2022-09-04T14:40:32.759782Z",
"structure_string": "K2 Tb1 Au1 Cl6\n1.0\n0.000000 5.381488 5.381488\n5.381488 0.000000 5.381488\n5.381488 5.381488 0.000000\nK Tb Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Au\n0.754565 0.245435 0.245435 Cl\n0.245435 0.245435 0.754565 Cl\n0.245435 0.754565 0.754565 Cl\n0.245435 0.754565 0.245435 Cl\n0.754565 0.245435 0.754565 Cl\n0.754565 0.754565 0.245435 Cl\n",
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{
"id": "mp-649950",
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"structure_string": "Ru2 C6 Br4 O6\n1.0\n3.751962 5.437930 0.000000\n-3.751962 5.437930 0.000000\n0.000000 2.694271 9.179471\nRu C Br O\n2 6 4 6\ndirect\n0.936603 0.936603 0.211294 Ru\n0.063397 0.063397 0.788706 Ru\n0.908930 0.278556 0.647752 C\n0.278556 0.908930 0.647752 C\n0.091070 0.721444 0.352248 C\n0.237772 0.237772 0.797607 C\n0.721444 0.091070 0.352248 C\n0.762228 0.762228 0.202393 C\n0.171038 0.171038 0.225534 Br\n0.762742 0.237258 0.000000 Br\n0.828962 0.828962 0.774466 Br\n0.237258 0.762742 0.000000 Br\n0.344389 0.344389 0.794457 O\n0.655611 0.655611 0.205543 O\n0.191260 0.590186 0.434596 O\n0.590186 0.191260 0.434596 O\n0.409814 0.808740 0.565404 O\n0.808740 0.409814 0.565404 O\n",
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{
"id": "mp-1196063",
"created_at": "2022-09-04T14:40:01.157667Z",
"structure_string": "Ga16 Se16 O56\n1.0\n6.686548 0.000000 0.000000\n0.000000 12.867940 0.000000\n0.000000 0.000000 13.571057\nGa Se O\n16 16 56\ndirect\n0.476703 0.377741 0.473097 Ga\n0.023297 0.122259 0.473097 Ga\n0.976703 0.622259 0.026903 Ga\n0.523297 0.877741 0.026903 Ga\n0.523297 0.622259 0.526903 Ga\n0.976703 0.877741 0.526903 Ga\n0.023297 0.377741 0.973097 Ga\n0.476703 0.122259 0.973097 Ga\n0.250000 0.250000 0.296601 Ga\n0.750000 0.750000 0.203399 Ga\n0.750000 0.750000 0.703399 Ga\n0.250000 0.250000 0.796601 Ga\n0.750000 0.250000 0.331132 Ga\n0.250000 0.750000 0.168868 Ga\n0.250000 0.750000 0.668868 Ga\n0.750000 0.250000 0.831132 Ga\n0.517476 0.134109 0.535380 Se\n0.982524 0.365891 0.535380 Se\n0.017476 0.865891 0.964620 Se\n0.482524 0.634109 0.964620 Se\n0.482524 0.865891 0.464620 Se\n0.017476 0.634109 0.464620 Se\n0.982524 0.134109 0.035380 Se\n0.517476 0.365891 0.035380 Se\n0.507110 0.447652 0.718299 Se\n0.992890 0.052348 0.718299 Se\n0.007110 0.552348 0.781701 Se\n0.492890 0.947652 0.781701 Se\n0.492890 0.552348 0.281701 Se\n0.007110 0.947652 0.281701 Se\n0.992890 0.447652 0.218299 Se\n0.507110 0.052348 0.218299 Se\n0.511708 0.475601 0.589312 O\n0.988292 0.024399 0.589312 O\n0.011708 0.524399 0.910688 O\n0.488292 0.975601 0.910688 O\n0.488292 0.524399 0.410688 O\n0.011708 0.975601 0.410688 O\n0.988292 0.475601 0.089312 O\n0.511708 0.024399 0.089312 O\n0.487280 0.262311 0.564554 O\n0.012720 0.237689 0.564554 O\n0.987280 0.737689 0.935446 O\n0.512720 0.762311 0.935446 O\n0.512720 0.737689 0.435446 O\n0.987280 0.762311 0.435446 O\n0.012720 0.262311 0.064554 O\n0.487280 0.237689 0.064554 O\n0.484621 0.296711 0.352391 O\n0.015379 0.203289 0.352391 O\n0.984621 0.703289 0.147609 O\n0.515379 0.796711 0.147609 O\n0.515379 0.703289 0.647609 O\n0.984621 0.796711 0.647609 O\n0.015379 0.296711 0.852391 O\n0.484621 0.203289 0.852391 O\n0.711581 0.134086 0.446506 O\n0.788419 0.365914 0.446506 O\n0.211581 0.865914 0.053494 O\n0.288419 0.634086 0.053494 O\n0.288419 0.865914 0.553494 O\n0.211581 0.634086 0.553494 O\n0.788419 0.134086 0.946506 O\n0.711581 0.365914 0.946506 O\n0.293364 0.371487 0.719655 O\n0.206636 0.128513 0.719655 O\n0.793364 0.628513 0.780345 O\n0.706636 0.871487 0.780345 O\n0.706636 0.628513 0.280345 O\n0.793364 0.871487 0.280345 O\n0.206636 0.371487 0.219655 O\n0.293364 0.128513 0.219655 O\n0.320045 0.108603 0.455269 O\n0.179955 0.391397 0.455269 O\n0.820045 0.891397 0.044731 O\n0.679955 0.608603 0.044731 O\n0.679955 0.891397 0.544731 O\n0.820045 0.608603 0.544731 O\n0.179955 0.108603 0.955269 O\n0.320045 0.391397 0.955269 O\n0.699658 0.361169 0.729544 O\n0.800342 0.138831 0.729544 O\n0.199658 0.638831 0.770456 O\n0.300342 0.861169 0.770456 O\n0.300342 0.638831 0.270456 O\n0.199658 0.861169 0.270456 O\n0.800342 0.361169 0.229544 O\n0.699658 0.138831 0.229544 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ga",
"Se",
"O"
],
"chemical_system": "Ga-O-Se",
"density": 4.657166122968673,
"density_atomic": 0.07536296972361428,
"volume": 1167.6822227511825,
"volume_molar": 7.9908485322242,
"formula_full": "Ga16 Se16 O56",
"formula_reduced": "Ga2Se2O7",
"formula_anonymous": "A2B2C7",
"energy": -530.3179013,
"energy_per_atom": -6.0263397875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.8459013,
"band_gap": 3.4975,
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"is_magnetic": false,
"total_magnetization": 0.0002703,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.786000Z",
"spacegroup": 56
},
{
"id": "mp-706627",
"created_at": "2022-09-04T14:40:23.094905Z",
"structure_string": "Zn2 H12 C4 N8 O8\n1.0\n5.203652 0.000000 0.000000\n0.000000 6.950751 0.000000\n0.000000 3.558917 8.646348\nZn H C N O\n2 12 4 8 8\ndirect\n0.204109 0.003736 0.749636 Zn\n0.795891 0.003736 0.249636 Zn\n0.058443 0.500857 0.093925 H\n0.941557 0.500857 0.593925 H\n0.964782 0.648480 0.804568 H\n0.035218 0.648480 0.304568 H\n0.822397 0.767238 0.909036 H\n0.177603 0.767238 0.409036 H\n0.417528 0.371352 0.343633 H\n0.582472 0.371352 0.843633 H\n0.607202 0.077013 0.556260 H\n0.392798 0.077013 0.056260 H\n0.566430 0.280999 0.606413 H\n0.433570 0.280999 0.106413 H\n0.379898 0.688944 0.028809 C\n0.620102 0.688944 0.528809 C\n0.106094 0.172229 0.425589 C\n0.893906 0.172229 0.925589 C\n0.148622 0.610110 0.001273 N\n0.851378 0.610110 0.501273 N\n0.997753 0.730479 0.873446 N\n0.002247 0.730479 0.373446 N\n0.325505 0.272155 0.441805 N\n0.674495 0.272155 0.941805 N\n0.471205 0.171032 0.577927 N\n0.528795 0.171032 0.077927 N\n0.468148 0.856564 0.921302 O\n0.531852 0.856564 0.421302 O\n0.495844 0.587974 0.153104 O\n0.504156 0.587974 0.653104 O\n0.008844 0.031000 0.544451 O\n0.991156 0.031000 0.044451 O\n0.007216 0.231236 0.288822 O\n0.992784 0.231236 0.788822 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "C-H-N-O-Zn",
"density": 2.2885404763019603,
"density_atomic": 0.10871919552102516,
"volume": 312.7322625692604,
"volume_molar": 5.539169721721663,
"formula_full": "Zn2 H12 C4 N8 O8",
"formula_reduced": "ZnH6C2(NO)4",
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"energy": -215.68357781,
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"energy_uncorrected": -207.29957781,
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"updated_at": "2021-11-28T01:34:55.784000Z",
"spacegroup": 7
},
{
"id": "mp-542700",
"created_at": "2022-09-04T14:40:18.375350Z",
"structure_string": "Ru2 C8 O8 F12\n1.0\n5.343501 0.000000 0.000000\n0.439252 8.736446 0.000000\n0.939858 1.252125 9.119488\nRu C O F\n2 8 8 12\ndirect\n0.320391 0.535443 0.442935 Ru\n0.679609 0.464557 0.557065 Ru\n0.455829 0.756608 0.622760 C\n0.544171 0.243392 0.377240 C\n0.227555 0.359566 0.735175 C\n0.772445 0.640434 0.264825 C\n0.068406 0.283572 0.873632 C\n0.931594 0.716428 0.126368 C\n0.424382 0.902436 0.701605 C\n0.575618 0.097564 0.298395 C\n0.287783 0.736846 0.540305 O\n0.712217 0.263154 0.459695 O\n0.105758 0.422244 0.628032 O\n0.894242 0.577756 0.371968 O\n0.536785 0.643478 0.263331 O\n0.463215 0.356522 0.736669 O\n0.355879 0.332782 0.348344 O\n0.644121 0.667218 0.651656 O\n0.292511 0.017834 0.624530 F\n0.707489 0.982166 0.375470 F\n0.648838 0.956246 0.721206 F\n0.351162 0.043754 0.278794 F\n0.936584 0.167127 0.840087 F\n0.063416 0.832873 0.159913 F\n0.901235 0.390684 0.924465 F\n0.098765 0.609316 0.075535 F\n0.294566 0.866942 0.835427 F\n0.705434 0.133058 0.164573 F\n0.214253 0.227093 0.980540 F\n0.785747 0.772907 0.019460 F\n",
"nsites": 30,
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"elements": [
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"C",
"O",
"F"
],
"chemical_system": "C-F-O-Ru",
"density": 2.551699783845416,
"density_atomic": 0.07046770160254497,
"volume": 425.7269545870436,
"volume_molar": 8.545958819497681,
"formula_full": "Ru2 C8 O8 F12",
"formula_reduced": "RuC4(O2F3)2",
"formula_anonymous": "AB4C4D6",
"energy": -204.50717512,
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"updated_at": "2021-11-28T01:34:55.780000Z",
"spacegroup": 2
}
]
}