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{
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"results": [
{
"id": "mp-735424",
"created_at": "2022-09-04T14:48:12.040254Z",
"structure_string": "Ru4 C14 S20 N20 Cl16 O12\n1.0\n5.364672 10.311060 0.000000\n-5.364672 10.311060 0.000000\n0.000000 1.527967 16.993833\nRu C S N Cl O\n4 14 20 20 16 12\ndirect\n0.931345 0.457380 0.679743 Ru\n0.542620 0.068655 0.820257 Ru\n0.068655 0.542620 0.320257 Ru\n0.457380 0.931345 0.179743 Ru\n0.120553 0.335359 0.642607 C\n0.664641 0.879447 0.857393 C\n0.879447 0.664641 0.357393 C\n0.335359 0.120553 0.142607 C\n0.978809 0.448028 0.784411 C\n0.551972 0.021191 0.715589 C\n0.021191 0.551972 0.215589 C\n0.448028 0.978809 0.284411 C\n0.918443 0.624955 0.650055 C\n0.375045 0.081557 0.849945 C\n0.081557 0.375045 0.349945 C\n0.624955 0.918443 0.150055 C\n0.266087 0.733913 0.750000 C\n0.733913 0.266087 0.250000 C\n0.472320 0.374081 0.070802 S\n0.625919 0.527680 0.429198 S\n0.527680 0.625919 0.929198 S\n0.374081 0.472320 0.570802 S\n0.389684 0.632225 0.142766 S\n0.367775 0.610316 0.357234 S\n0.610316 0.367775 0.857234 S\n0.632225 0.389684 0.642766 S\n0.112015 0.851340 0.086552 S\n0.148660 0.887985 0.413448 S\n0.887985 0.148660 0.913448 S\n0.851340 0.112015 0.586552 S\n0.988499 0.766923 0.970073 S\n0.233077 0.011501 0.529927 S\n0.011501 0.233077 0.029927 S\n0.766923 0.988499 0.470073 S\n0.238352 0.456755 0.969202 S\n0.543245 0.761648 0.530798 S\n0.761648 0.543245 0.030798 S\n0.456755 0.238352 0.469202 S\n0.488401 0.470748 0.122931 N\n0.529252 0.511599 0.377069 N\n0.511599 0.529252 0.877069 N\n0.470748 0.488401 0.622931 N\n0.254317 0.702876 0.092839 N\n0.297124 0.745683 0.407161 N\n0.745683 0.297124 0.907161 N\n0.702876 0.254317 0.592839 N\n0.014959 0.849578 0.027178 N\n0.150422 0.985041 0.472822 N\n0.985041 0.150422 0.972822 N\n0.849578 0.014959 0.527178 N\n0.095487 0.605225 0.955069 N\n0.394775 0.904513 0.544931 N\n0.904513 0.394775 0.044931 N\n0.605225 0.095487 0.455069 N\n0.326812 0.463890 0.030264 N\n0.536110 0.673188 0.469736 N\n0.673188 0.536110 0.969736 N\n0.463890 0.326812 0.530264 N\n0.863681 0.457572 0.547552 Cl\n0.542428 0.136319 0.952448 Cl\n0.136319 0.542428 0.452448 Cl\n0.457572 0.863681 0.047552 Cl\n0.684632 0.611358 0.726353 Cl\n0.388642 0.315368 0.773647 Cl\n0.315368 0.388642 0.273647 Cl\n0.611358 0.684632 0.226353 Cl\n0.934568 0.246222 0.716870 Cl\n0.753778 0.065432 0.783130 Cl\n0.065432 0.753778 0.283130 Cl\n0.246222 0.934568 0.216870 Cl\n0.139162 0.795562 0.681039 Cl\n0.204438 0.860838 0.818961 Cl\n0.860838 0.204438 0.318961 Cl\n0.795562 0.139162 0.181039 Cl\n0.235095 0.259911 0.618955 O\n0.740089 0.764905 0.881045 O\n0.764905 0.740089 0.381045 O\n0.259911 0.235095 0.118955 O\n0.005126 0.438776 0.849537 O\n0.561224 0.994874 0.650463 O\n0.994874 0.561224 0.150463 O\n0.438776 0.005126 0.349537 O\n0.906834 0.728906 0.631420 O\n0.271094 0.093166 0.868580 O\n0.093166 0.271094 0.368580 O\n0.728906 0.906834 0.131420 O\n",
"nsites": 86,
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"elements": [
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"N",
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],
"chemical_system": "C-Cl-N-O-Ru-S",
"density": 1.9900437393179957,
"density_atomic": 0.04574362960312303,
"volume": 1880.0432048384846,
"volume_molar": 13.16498234234752,
"formula_full": "Ru4 C14 S20 N20 Cl16 O12",
"formula_reduced": "Ru2C7S10N10(Cl4O3)2",
"formula_anonymous": "A2B6C7D8E10F10",
"energy": -533.2837310699999,
"energy_per_atom": -6.200973617093022,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:41.175000Z",
"spacegroup": 15
},
{
"id": "mp-1212031",
"created_at": "2022-09-04T14:47:59.872722Z",
"structure_string": "K2 Ca2 Mg1 H2 S4 O16\n1.0\n6.963545 0.000000 0.000000\n-2.841062 6.391160 0.000000\n-2.256118 -2.710162 8.210823\nK Ca Mg H S O\n2 2 1 2 4 16\ndirect\n0.713435 0.481154 0.433600 K\n0.286565 0.518846 0.566400 K\n0.874697 0.136390 0.752325 Ca\n0.125303 0.863610 0.247675 Ca\n0.500000 0.000000 0.000000 Mg\n0.462222 0.666766 0.919060 H\n0.537778 0.333234 0.080940 H\n0.687183 0.946613 0.357829 S\n0.312817 0.053387 0.642171 S\n0.935110 0.687246 0.859469 S\n0.064890 0.312754 0.140531 S\n0.172310 0.870764 0.958186 O\n0.827690 0.129236 0.041814 O\n0.810529 0.771447 0.751345 O\n0.189471 0.228553 0.248655 O\n0.780611 0.828680 0.270438 O\n0.219389 0.171320 0.729562 O\n0.512459 0.972173 0.231073 O\n0.487541 0.027827 0.768927 O\n0.830626 0.623013 0.979375 O\n0.169374 0.376987 0.020625 O\n0.945975 0.503608 0.756336 O\n0.054025 0.496392 0.243664 O\n0.576034 0.821213 0.455611 O\n0.423966 0.178787 0.544389 O\n0.137919 0.829615 0.531796 O\n0.862081 0.170385 0.468204 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"Ca",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "Ca-H-K-Mg-O-S",
"density": 2.585273496770229,
"density_atomic": 0.07388682374569264,
"volume": 365.42374717486774,
"volume_molar": 8.150493490865577,
"formula_full": "K2 Ca2 Mg1 H2 S4 O16",
"formula_reduced": "K2Ca2MgH2(SO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -167.19745096,
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"updated_at": "2021-11-28T01:38:30.865000Z",
"spacegroup": 2
},
{
"id": "mp-1235524",
"created_at": "2022-09-04T14:48:08.161977Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.667946 -0.011801 -3.825696\n-2.142667 6.734372 -3.748405\n-0.067382 0.002965 7.658891\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.252176 0.759890 0.504042 K\n0.709624 0.138454 0.416466 K\n0.496031 0.487982 0.992295 Ba\n0.865752 0.593343 0.735046 Li\n0.000417 0.002456 0.001858 Co\n0.199013 0.816740 0.020049 N\n0.805104 0.193599 0.997773 N\n0.194797 0.193906 0.389402 N\n0.818303 0.817922 0.617504 N\n0.193859 0.193687 0.000103 N\n0.799082 0.818538 0.000146 N\n0.652279 0.168922 0.801409 O\n0.838963 0.341907 0.189260 O\n0.153149 0.655456 0.824318 O\n0.363578 0.848120 0.210890 O\n0.366830 0.169954 0.024195 O\n0.671702 0.652972 0.502206 O\n0.834586 0.656539 0.992272 O\n0.635753 0.846908 0.995481 O\n0.846392 0.850726 0.486581 O\n0.351614 0.344455 0.504681 O\n0.149264 0.167633 0.515061 O\n0.149944 0.342394 0.987297 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
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"Li",
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"O"
],
"chemical_system": "Ba-Co-K-Li-N-O",
"density": 2.705873139750394,
"density_atomic": 0.06723496957751669,
"volume": 342.0838909353977,
"volume_molar": 8.956858012788926,
"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
"formula_reduced": "K2BaLiCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -149.95107628,
"energy_per_atom": -6.519612012173913,
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"updated_at": "2021-11-28T01:38:22.044000Z",
"spacegroup": 1
},
{
"id": "mp-1233066",
"created_at": "2022-09-04T14:48:07.192380Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.871939 -0.190103 0.292800\n-0.215810 5.789249 0.049429\n0.416325 0.066173 9.093238\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.152019 0.443228 0.552451 Ca\n0.555892 0.434793 0.799825 La\n0.085655 0.038654 0.246178 La\n0.777956 0.565595 0.423616 Co\n0.524200 0.988516 0.008203 Co\n0.023045 0.499623 0.009069 Sb\n0.523848 0.008425 0.501114 Sb\n0.483007 0.571777 0.215401 Pb\n0.982726 0.948034 0.772854 Pb\n0.720738 0.899678 0.327749 O\n0.130291 0.546605 0.792713 O\n0.348454 0.137004 0.677379 O\n0.954588 0.447216 0.231375 O\n0.257856 0.797627 0.439232 O\n0.752621 0.687999 0.975251 O\n0.783252 0.245898 0.551060 O\n0.293344 0.303896 0.024637 O\n0.369036 0.241597 0.381945 O\n0.809100 0.217603 0.960475 O\n0.638464 0.733499 0.610203 O\n0.214859 0.805235 0.040936 O\n",
"nsites": 21,
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"elements": [
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"Co",
"Sb",
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],
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"density": 6.931263607937711,
"density_atomic": 0.0681794879078098,
"volume": 308.0105269842383,
"volume_molar": 8.832774995527911,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -146.33599001000002,
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"spacegroup": 1
},
{
"id": "mp-1235208",
"created_at": "2022-09-04T14:48:01.154070Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.776597 -0.093762 -0.012908\n-0.096979 6.086672 0.131928\n-0.018166 0.190477 8.130947\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.023892 0.380629 0.456785 Li\n0.497734 0.427973 0.756643 La\n0.012863 0.027864 0.234153 La\n0.973196 0.702853 0.589746 Co\n0.507248 0.964030 0.993745 Co\n0.993085 0.499601 0.997434 Sb\n0.505789 0.977966 0.489406 Sb\n0.503119 0.520863 0.253530 Pb\n0.010721 0.035375 0.777977 Pb\n0.597137 0.950737 0.243889 O\n0.085178 0.486763 0.754133 O\n0.450900 0.025210 0.736156 O\n0.926294 0.444301 0.233456 O\n0.216619 0.799274 0.433816 O\n0.716047 0.681749 0.941671 O\n0.810164 0.136655 0.506746 O\n0.250630 0.276517 0.024716 O\n0.320303 0.245382 0.446829 O\n0.764350 0.232416 0.956054 O\n0.644340 0.679628 0.540260 O\n0.190391 0.775046 0.032855 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Co-La-Li-O-Pb-Sb",
"density": 7.280797492711847,
"density_atomic": 0.07351240320770944,
"volume": 285.66607924195404,
"volume_molar": 8.192006378820768,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
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"energy": -144.42417423,
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{
"id": "mp-772930",
"created_at": "2022-09-04T14:48:06.992799Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.662556 0.000000 0.000000\n0.091987 8.855228 0.000000\n0.082161 0.294250 10.310274\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.756727 0.918274 0.119028 Na\n0.754377 0.918395 0.619963 Na\n0.000451 0.739512 0.374476 Na\n0.499956 0.739946 0.375360 Na\n0.499198 0.740452 0.873550 Na\n0.496692 0.258625 0.124459 Na\n0.497125 0.261665 0.622321 Na\n0.003880 0.260603 0.626070 Na\n0.983981 0.724429 0.881515 Li\n0.014585 0.271170 0.123488 Li\n0.241361 0.093074 0.373507 Li\n0.236012 0.089102 0.875109 Li\n0.249620 0.649232 0.107081 Fe\n0.247427 0.648089 0.609845 Fe\n0.752491 0.351646 0.387942 Fe\n0.752401 0.348876 0.891178 Fe\n0.755930 0.583027 0.145881 P\n0.753535 0.588318 0.649149 P\n0.247241 0.404634 0.349463 P\n0.244992 0.410998 0.854183 P\n0.240896 0.954043 0.135221 C\n0.247458 0.946713 0.640214 C\n0.753629 0.060259 0.361900 C\n0.759606 0.052632 0.866307 C\n0.746720 0.915229 0.353770 O\n0.773647 0.906889 0.860411 O\n0.250818 0.911207 0.015449 O\n0.248461 0.907311 0.518669 O\n0.247063 0.851607 0.229247 O\n0.240097 0.843150 0.732286 O\n0.935197 0.684483 0.100494 O\n0.561944 0.670848 0.103637 O\n0.936075 0.684137 0.601933 O\n0.562251 0.683447 0.612791 O\n0.753873 0.565657 0.297172 O\n0.252426 0.559421 0.415640 O\n0.764000 0.567798 0.800280 O\n0.228427 0.568754 0.915293 O\n0.770559 0.424568 0.087082 O\n0.232360 0.429840 0.199133 O\n0.750187 0.432635 0.585549 O\n0.242442 0.433734 0.703780 O\n0.437304 0.307025 0.382022 O\n0.069019 0.304846 0.397886 O\n0.439246 0.322748 0.893977 O\n0.070322 0.303992 0.899165 O\n0.762608 0.146815 0.258404 O\n0.754945 0.137193 0.760689 O\n0.751624 0.122581 0.475395 O\n0.749536 0.118519 0.977257 O\n0.225499 0.094959 0.164102 O\n0.253776 0.086892 0.671279 O\n",
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],
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"density": 2.8799424885942027,
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"volume_molar": 7.044633209848425,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
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"energy": -368.31968541,
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"spacegroup": 1
},
{
"id": "mp-642804",
"created_at": "2022-09-04T14:47:59.490609Z",
"structure_string": "K1 Cu2 P2 H3 O8 F2\n1.0\n3.246575 4.593619 0.000000\n-3.246575 4.593619 0.000000\n0.000000 3.883210 6.971347\nK Cu P H O F\n1 2 2 3 8 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.434828 0.434828 0.760090 P\n0.565172 0.565172 0.239910 P\n0.000000 0.000000 0.500000 H\n0.795972 0.795972 0.706197 H\n0.204028 0.204028 0.293803 H\n0.311311 0.311311 0.686592 O\n0.688689 0.688689 0.313408 O\n0.335031 0.734061 0.727783 O\n0.734061 0.335031 0.727783 O\n0.664969 0.265939 0.272217 O\n0.265939 0.664969 0.272217 O\n0.151414 0.151414 0.434437 O\n0.848586 0.848586 0.565563 O\n0.319130 0.319130 0.992700 F\n0.680870 0.680870 0.007300 F\n",
"nsites": 18,
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"elements": [
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"F"
],
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"volume": 207.93476579871617,
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"formula_full": "K1 Cu2 P2 H3 O8 F2",
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{
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H\n0.136905 0.229206 0.734788 H\n0.863095 0.729206 0.765212 H\n0.863095 0.770794 0.265212 H\n0.309980 0.933995 0.436815 H\n0.309980 0.566005 0.936815 H\n0.690020 0.066005 0.563185 H\n0.690020 0.433995 0.063185 H\n0.275581 0.824461 0.484110 H\n0.275581 0.675539 0.984110 H\n0.724419 0.175539 0.515890 H\n0.724419 0.324461 0.015890 H\n0.411934 0.899734 0.549038 H\n0.411934 0.600266 0.049038 H\n0.588066 0.100266 0.450962 H\n0.588066 0.399734 0.950962 H\n0.344733 0.962457 0.677511 H\n0.344733 0.537543 0.177511 H\n0.655267 0.037543 0.322489 H\n0.655267 0.462457 0.822489 H\n0.217823 0.876301 0.604827 H\n0.217823 0.623699 0.104827 H\n0.782177 0.123699 0.395173 H\n0.782177 0.376301 0.895173 H\n0.201991 0.020832 0.631078 H\n0.201991 0.479168 0.131078 H\n0.798009 0.979168 0.368922 H\n0.798009 0.520832 0.868922 H\n0.026993 0.072901 0.430463 H\n0.026993 0.427099 0.930463 H\n0.973007 0.927099 0.569537 H\n0.973007 0.572901 0.069537 H\n0.051420 0.921218 0.427030 H\n0.051420 0.578782 0.927030 H\n0.948580 0.078782 0.572970 H\n0.948580 0.421218 0.072970 H\n0.067295 0.020389 0.363544 H\n0.067295 0.479611 0.863544 H\n0.932705 0.979611 0.636456 H\n0.932705 0.520389 0.136456 H\n0.242527 0.595015 0.413048 H\n0.242527 0.904985 0.913048 H\n0.757473 0.404985 0.586952 H\n0.757473 0.095015 0.086952 H\n0.328611 0.469178 0.429028 H\n0.328611 0.030822 0.929028 H\n0.671389 0.530822 0.570972 H\n0.671389 0.969178 0.070972 H\n0.377360 0.568186 0.516270 H\n0.377360 0.931814 0.016270 H\n0.622640 0.431814 0.483730 H\n0.622640 0.068186 0.983730 H\n0.299589 0.577351 0.588494 H\n0.299589 0.922649 0.088494 H\n0.700411 0.422649 0.411506 H\n0.700411 0.077351 0.911506 H\n0.174230 0.493907 0.559957 H\n0.174230 0.006093 0.059957 H\n0.825770 0.506093 0.440043 H\n0.825770 0.993907 0.940043 H\n0.157772 0.611181 0.492101 H\n0.157772 0.888819 0.992101 H\n0.842228 0.388819 0.507899 H\n0.842228 0.111181 0.007899 H\n0.507510 0.324545 0.616494 C\n0.507510 0.175455 0.116494 C\n0.492490 0.675455 0.383506 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C\n0.081665 0.009806 0.426055 C\n0.081665 0.490194 0.926055 C\n0.918335 0.990194 0.573945 C\n0.918335 0.509806 0.073945 C\n0.299561 0.525030 0.459208 C\n0.299561 0.974970 0.959208 C\n0.700439 0.474970 0.540792 C\n0.700439 0.025030 0.040792 C\n0.215552 0.538517 0.534184 C\n0.215552 0.961483 0.034184 C\n0.784448 0.461483 0.465816 C\n0.784448 0.038517 0.965816 C\n0.229451 0.273450 0.371731 N\n0.229451 0.226550 0.871731 N\n0.770549 0.726550 0.628269 N\n0.770549 0.773450 0.128269 N\n0.011613 0.306430 0.344393 N\n0.011613 0.193570 0.844393 N\n0.988387 0.693570 0.655607 N\n0.988387 0.806430 0.155607 N\n0.238094 0.458219 0.485960 N\n0.238094 0.041781 0.985960 N\n0.761906 0.541781 0.514040 N\n0.761906 0.958219 0.014040 N\n0.294188 0.164508 0.532070 N\n0.294188 0.335492 0.032070 N\n0.705812 0.835492 0.467930 N\n0.705812 0.664508 0.967930 N\n0.099276 0.292424 0.536166 Cl\n0.099276 0.207576 0.036166 Cl\n0.900724 0.707576 0.463834 Cl\n0.900724 0.792424 0.963834 Cl\n",
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"updated_at": "2021-11-28T01:38:26.109000Z",
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},
{
"id": "mp-1391247",
"created_at": "2022-09-04T14:47:59.653756Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.223928 0.000000 0.000000\n-0.941923 5.261605 0.000000\n-1.726507 -2.960614 6.503697\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.774578 0.408511 0.152279 Li\n0.000626 0.005097 0.996516 Mn\n0.998072 0.997445 0.504622 V\n0.319167 0.641991 0.231405 P\n0.673640 0.357276 0.773438 P\n0.644045 0.938946 0.342771 H\n0.353317 0.036605 0.662231 H\n0.142450 0.975724 0.718533 O\n0.283203 0.810709 0.380763 O\n0.722294 0.658230 0.646685 O\n0.633427 0.746897 0.071394 O\n0.105434 0.652421 0.135396 O\n0.868598 0.345195 0.886083 O\n0.362782 0.243474 0.930878 O\n0.291963 0.342106 0.346465 O\n0.726763 0.195604 0.618486 O\n0.848595 0.045604 0.277526 O\n",
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{
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.090642 0.000000 0.000000\n0.000000 10.456629 0.000000\n0.000000 0.016606 14.298539\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749890 0.998129 0.667267 Li\n0.249791 0.000523 0.999659 Li\n0.750209 0.000523 0.999659 Li\n0.250358 0.998724 0.333206 Li\n0.749642 0.998724 0.333206 Li\n0.250110 0.998129 0.667267 Li\n0.249894 0.502063 0.500687 Li\n0.750106 0.502063 0.500687 Li\n0.250673 0.501008 0.166845 Li\n0.749327 0.501008 0.166845 Li\n0.249164 0.500417 0.832957 Li\n0.750836 0.500417 0.832957 Li\n0.000000 0.218979 0.493580 Mn\n0.500000 0.281209 0.660419 Mn\n0.500000 0.280656 0.326112 Mn\n0.000000 0.719669 0.006855 Mn\n0.000000 0.218361 0.159436 Fe\n0.000000 0.218279 0.825232 Fe\n0.500000 0.280413 0.991838 Fe\n0.000000 0.719919 0.341545 Fe\n0.000000 0.723641 0.674407 Co\n0.500000 0.777639 0.839846 Co\n0.500000 0.780803 0.506476 Co\n0.500000 0.781651 0.172675 Co\n0.500000 0.091555 0.807350 P\n0.500000 0.092184 0.138273 P\n0.500000 0.090130 0.472404 P\n0.000000 0.408014 0.304314 P\n0.000000 0.409410 0.639641 P\n0.000000 0.403735 0.972420 P\n0.500000 0.596709 0.360947 P\n0.500000 0.594840 0.028517 P\n0.500000 0.597019 0.694193 P\n0.000000 0.906042 0.859335 P\n0.000000 0.905724 0.194575 P\n0.000000 0.902836 0.528036 P\n0.000000 0.043259 0.236238 O\n0.000000 0.039860 0.570637 O\n0.000000 0.043334 0.901167 O\n0.500000 0.093857 0.579884 O\n0.500000 0.095307 0.914769 O\n0.500000 0.095058 0.245625 O\n0.296887 0.163010 0.094039 O\n0.703113 0.163010 0.094039 O\n0.298142 0.160628 0.427619 O\n0.701858 0.160628 0.427619 O\n0.297290 0.162780 0.762849 O\n0.702710 0.162780 0.762849 O\n0.798165 0.339124 0.594319 O\n0.201835 0.339124 0.594319 O\n0.798226 0.337525 0.259557 O\n0.201774 0.337525 0.259557 O\n0.796689 0.333680 0.927895 O\n0.203311 0.333680 0.927895 O\n0.000000 0.405012 0.411942 O\n0.000000 0.401634 0.079792 O\n0.000000 0.403554 0.747163 O\n0.500000 0.459392 0.402999 O\n0.500000 0.456159 0.068036 O\n0.500000 0.459726 0.736591 O\n0.000000 0.546034 0.263444 O\n0.000000 0.541309 0.930758 O\n0.000000 0.547753 0.599682 O\n0.500000 0.599012 0.253417 O\n0.500000 0.599992 0.920746 O\n0.500000 0.598864 0.586564 O\n0.299153 0.664913 0.074454 O\n0.297826 0.667625 0.405654 O\n0.296493 0.667610 0.738495 O\n0.703507 0.667610 0.738495 O\n0.700847 0.664913 0.074454 O\n0.702174 0.667625 0.405654 O\n0.795567 0.836054 0.903073 O\n0.204433 0.836054 0.903073 O\n0.795873 0.835089 0.238579 O\n0.796531 0.831303 0.571994 O\n0.204127 0.835089 0.238579 O\n0.203469 0.831303 0.571994 O\n0.000000 0.902706 0.751584 O\n0.000000 0.903213 0.420484 O\n0.000000 0.904709 0.086893 O\n0.500000 0.954201 0.765810 O\n0.500000 0.954071 0.097486 O\n0.500000 0.952159 0.431569 O\n",
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],
"chemical_system": "Co-Fe-Li-Mn-O-P",
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"volume": 910.6394002913155,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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},
{
"id": "mp-1200075",
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"structure_string": "H26 Pt2 C6 N6 Cl4 O2\n1.0\n6.423020 0.000000 0.000000\n-1.090139 7.163962 0.000000\n-1.383447 -3.534340 11.462856\nH Pt C N Cl O\n26 2 6 6 4 2\ndirect\n0.438753 0.064857 0.287885 H\n0.561247 0.935143 0.712115 H\n0.605612 0.283226 0.326968 H\n0.394388 0.716774 0.673032 H\n0.682928 0.093007 0.361131 H\n0.317072 0.906993 0.638869 H\n0.838336 0.206862 0.563705 H\n0.161664 0.793138 0.436295 H\n0.818705 0.439800 0.610308 H\n0.181295 0.560200 0.389692 H\n0.729493 0.284127 0.682225 H\n0.270507 0.715873 0.317775 H\n0.336008 0.246866 0.941291 H\n0.663992 0.753134 0.058709 H\n0.330435 0.427871 0.075245 H\n0.669565 0.572129 0.924755 H\n0.310009 0.178300 0.071540 H\n0.689991 0.821700 0.928460 H\n0.745563 0.233608 0.056325 H\n0.254437 0.766392 0.943675 H\n0.970228 0.211434 0.152661 H\n0.029772 0.788566 0.847339 H\n0.944824 0.442288 0.134895 H\n0.055176 0.557712 0.865105 H\n0.050308 0.164677 0.817674 H\n0.949692 0.835323 0.182326 H\n0.441915 0.254601 0.506697 Pt\n0.558085 0.745399 0.493303 Pt\n0.265694 0.276680 0.021551 C\n0.734306 0.723320 0.978449 C\n0.916561 0.285118 0.089333 C\n0.083439 0.714882 0.910667 C\n0.936734 0.187429 0.880301 C\n0.063266 0.812571 0.119699 C\n0.555617 0.161083 0.352104 N\n0.444383 0.838917 0.647896 N\n0.742589 0.299627 0.601070 N\n0.257411 0.700373 0.398930 N\n0.034404 0.246266 0.992327 N\n0.965596 0.753734 0.007673 N\n0.323214 0.369373 0.683257 Cl\n0.676786 0.630627 0.316743 Cl\n0.105060 0.210555 0.397697 Cl\n0.894940 0.789445 0.602303 Cl\n0.739825 0.161159 0.847092 O\n0.260175 0.838841 0.152908 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -240.88333080000004,
"band_gap": 2.3108,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2087964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.637000Z",
"spacegroup": 2
},
{
"id": "mp-705635",
"created_at": "2022-09-04T14:48:11.913113Z",
"structure_string": "Na6 Ca2 Al6 Si6 C2 O30\n1.0\n6.277011 -10.872103 0.000000\n6.277011 10.872103 0.000000\n0.000000 0.000000 5.739061\nNa Ca Al Si C O\n6 2 6 6 2 30\ndirect\n0.969971 0.481982 0.692699 Na\n0.030029 0.518018 0.192699 Na\n0.518018 0.487990 0.692699 Na\n0.481982 0.512010 0.192699 Na\n0.487990 0.969971 0.192699 Na\n0.512010 0.030029 0.692699 Na\n0.333333 0.666667 0.664310 Ca\n0.666667 0.333333 0.164310 Ca\n0.004024 0.741044 0.220099 Al\n0.262980 0.004024 0.720099 Al\n0.741044 0.737020 0.720099 Al\n0.258956 0.262980 0.220099 Al\n0.737020 0.995976 0.220099 Al\n0.995976 0.258956 0.720099 Al\n0.269494 0.003359 0.220580 Si\n0.266134 0.269494 0.720580 Si\n0.003359 0.733866 0.720580 Si\n0.996641 0.266134 0.220580 Si\n0.733866 0.730506 0.220580 Si\n0.730506 0.996641 0.720580 Si\n0.333333 0.666667 0.277452 C\n0.666667 0.333333 0.777452 C\n0.626395 0.217064 0.804416 O\n0.409331 0.626395 0.304416 O\n0.648471 0.990645 0.959136 O\n0.653450 0.000116 0.479974 O\n0.733019 0.869806 0.716036 O\n0.746921 0.863940 0.226524 O\n0.869806 0.136787 0.216036 O\n0.653334 0.653450 0.979974 O\n0.657826 0.648471 0.459136 O\n0.863940 0.117019 0.726524 O\n0.990645 0.342174 0.459136 O\n0.000116 0.346666 0.979974 O\n0.217064 0.590669 0.304416 O\n0.882981 0.746921 0.726524 O\n0.863213 0.733019 0.216036 O\n0.136787 0.266981 0.716036 O\n0.117019 0.253079 0.226524 O\n0.782936 0.409331 0.804416 O\n0.999884 0.653334 0.479974 O\n0.009355 0.657826 0.959136 O\n0.136060 0.882981 0.226524 O\n0.342174 0.351529 0.959136 O\n0.346666 0.346550 0.479974 O\n0.130194 0.863213 0.716036 O\n0.253079 0.136060 0.726524 O\n0.266981 0.130194 0.216036 O\n0.346550 0.999884 0.979974 O\n0.351529 0.009355 0.459136 O\n0.590669 0.373605 0.804416 O\n0.373605 0.782936 0.304416 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Al",
"Si",
"C",
"O"
],
"chemical_system": "Al-C-Ca-Na-O-Si",
"density": 2.231176975549979,
"density_atomic": 0.06638440380638665,
"volume": 783.3165174106337,
"volume_molar": 9.071619860538128,
"formula_full": "Na6 Ca2 Al6 Si6 C2 O30",
"formula_reduced": "Na3CaAl3Si3CO15",
"formula_anonymous": "ABC3D3E3F15",
"energy": -376.04762564,
"energy_per_atom": -7.231685108461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.43762564,
"band_gap": 0.8134000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.420000Z",
"spacegroup": 173
}
]
}