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{
"id": "mp-684090",
"created_at": "2022-09-04T14:40:13.696474Z",
"structure_string": "Li4 Sb4 P8 O28\n1.0\n9.135950 0.000000 0.000000\n0.000000 7.230900 0.000000\n0.000000 3.516138 8.490464\nLi Sb P O\n4 4 8 28\ndirect\n0.047110 0.711319 0.176316 Li\n0.452890 0.711319 0.676316 Li\n0.952890 0.288681 0.823684 Li\n0.547110 0.288681 0.323684 Li\n0.910811 0.251666 0.385833 Sb\n0.089189 0.748334 0.614167 Sb\n0.410811 0.748334 0.114167 Sb\n0.589189 0.251666 0.885833 Sb\n0.755682 0.931057 0.749442 P\n0.724808 0.531991 0.530228 P\n0.775192 0.531991 0.030228 P\n0.255682 0.068943 0.750558 P\n0.224808 0.468009 0.969772 P\n0.275192 0.468009 0.469772 P\n0.244318 0.068943 0.250558 P\n0.744318 0.931057 0.249442 P\n0.373530 0.471524 0.896579 O\n0.626470 0.528476 0.103421 O\n0.245490 0.888223 0.195302 O\n0.820111 0.747853 0.902765 O\n0.389236 0.121208 0.298474 O\n0.110764 0.121208 0.798474 O\n0.745490 0.111777 0.304698 O\n0.281158 0.616807 0.556432 O\n0.095719 0.510588 0.851677 O\n0.254510 0.888223 0.695302 O\n0.595719 0.489412 0.648323 O\n0.126470 0.471524 0.396579 O\n0.889236 0.878792 0.201526 O\n0.118893 0.025726 0.372051 O\n0.881107 0.974274 0.627949 O\n0.873530 0.528476 0.603421 O\n0.320111 0.252147 0.597235 O\n0.754510 0.111777 0.804698 O\n0.610764 0.878792 0.701526 O\n0.904281 0.489412 0.148323 O\n0.718842 0.383193 0.443568 O\n0.781158 0.383193 0.943568 O\n0.179889 0.252147 0.097235 O\n0.618893 0.974274 0.127949 O\n0.404281 0.510588 0.351677 O\n0.218842 0.616807 0.056432 O\n0.381107 0.025726 0.872051 O\n0.679889 0.747853 0.402765 O\n",
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"formula_full": "Li4 Sb4 P8 O28",
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{
"id": "mp-762058",
"created_at": "2022-09-04T14:40:11.095536Z",
"structure_string": "Na16 Ti16 O40\n1.0\n23.988098 0.000000 0.000000\n0.000000 5.467807 0.000000\n0.000000 0.061258 8.868209\nNa Ti O\n16 16 40\ndirect\n0.739617 0.803686 0.523751 Na\n0.760383 0.803686 0.023751 Na\n0.278804 0.783248 0.721738 Na\n0.221196 0.783248 0.221738 Na\n0.527572 0.721235 0.901600 Na\n0.972428 0.721235 0.401600 Na\n0.015045 0.690252 0.841491 Na\n0.484955 0.690252 0.341491 Na\n0.515045 0.309748 0.658509 Na\n0.984955 0.309748 0.158509 Na\n0.027572 0.278765 0.598400 Na\n0.472428 0.278765 0.098400 Na\n0.778804 0.216752 0.778262 Na\n0.721196 0.216752 0.278262 Na\n0.239617 0.196314 0.976249 Na\n0.260383 0.196314 0.476249 Na\n0.590275 0.829387 0.542271 Ti\n0.909725 0.829387 0.042271 Ti\n0.114530 0.805529 0.516522 Ti\n0.385470 0.805529 0.016522 Ti\n0.866717 0.692269 0.695549 Ti\n0.633283 0.692269 0.195549 Ti\n0.160664 0.671990 0.862146 Ti\n0.339336 0.671990 0.362146 Ti\n0.660664 0.328010 0.637854 Ti\n0.839336 0.328010 0.137854 Ti\n0.366717 0.307731 0.804451 Ti\n0.133283 0.307731 0.304451 Ti\n0.614530 0.194471 0.983478 Ti\n0.885470 0.194471 0.483478 Ti\n0.090275 0.170613 0.957729 Ti\n0.409725 0.170613 0.457729 Ti\n0.889448 0.857727 0.521635 O\n0.610552 0.857727 0.021635 O\n0.098510 0.835049 0.932486 O\n0.401490 0.835049 0.432486 O\n0.800176 0.789014 0.750962 O\n0.699824 0.789014 0.250962 O\n0.920477 0.753565 0.840302 O\n0.531255 0.732885 0.639134 O\n0.579523 0.753565 0.340302 O\n0.968745 0.732885 0.139134 O\n0.221099 0.771363 0.952826 O\n0.278901 0.771363 0.452826 O\n0.169210 0.747004 0.660058 O\n0.330790 0.747004 0.160058 O\n0.048070 0.710055 0.576288 O\n0.451930 0.710055 0.076288 O\n0.653496 0.664512 0.608775 O\n0.846504 0.664512 0.108775 O\n0.363664 0.642732 0.842820 O\n0.136336 0.642732 0.342820 O\n0.863664 0.357268 0.657180 O\n0.636336 0.357268 0.157180 O\n0.153496 0.335488 0.891225 O\n0.346504 0.335488 0.391225 O\n0.548070 0.289945 0.923712 O\n0.951930 0.289945 0.423712 O\n0.669210 0.252996 0.839942 O\n0.830790 0.252996 0.339942 O\n0.721099 0.228637 0.547174 O\n0.778901 0.228637 0.047174 O\n0.031255 0.267115 0.860866 O\n0.420477 0.246435 0.659698 O\n0.468745 0.267115 0.360866 O\n0.079523 0.246435 0.159698 O\n0.300176 0.210986 0.749038 O\n0.199824 0.210986 0.249038 O\n0.598510 0.164951 0.567514 O\n0.901490 0.164951 0.067514 O\n0.389448 0.142273 0.978365 O\n0.110552 0.142273 0.478365 O\n",
"nsites": 72,
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"elements": [
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],
"chemical_system": "Na-O-Ti",
"density": 2.532098002150501,
"density_atomic": 0.06189956337771136,
"volume": 1163.1746020671542,
"volume_molar": 9.728890530701928,
"formula_full": "Na16 Ti16 O40",
"formula_reduced": "Na2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy": -561.86915575,
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"spacegroup": 14
},
{
"id": "mp-863033",
"created_at": "2022-09-04T14:40:10.882265Z",
"structure_string": "Rb8 P4 Pb2 Se16\n1.0\n-4.764709 5.308439 9.696347\n4.764709 -5.308439 9.696347\n4.764709 5.308439 -9.696347\nRb P Pb Se\n8 4 2 16\ndirect\n0.413558 0.298079 0.884521 Rb\n0.586442 0.701921 0.115479 Rb\n0.913558 0.529037 0.615479 Rb\n0.086442 0.470963 0.384521 Rb\n0.485758 0.235758 0.250000 Rb\n0.014242 0.764242 0.250000 Rb\n0.514242 0.764242 0.750000 Rb\n0.985758 0.235758 0.750000 Rb\n0.874310 0.075983 0.201674 P\n0.125690 0.924017 0.798326 P\n0.374310 0.672636 0.298326 P\n0.625690 0.327364 0.701674 P\n0.250000 0.000000 0.250000 Pb\n0.750000 0.000000 0.750000 Pb\n0.237149 0.982313 0.745164 Se\n0.762851 0.017687 0.254836 Se\n0.737149 0.491986 0.754836 Se\n0.262851 0.508014 0.245164 Se\n0.245671 0.784447 0.880952 Se\n0.096505 0.215553 0.461224 Se\n0.403495 0.364719 0.619048 Se\n0.254329 0.635281 0.038776 Se\n0.754329 0.215553 0.119048 Se\n0.903495 0.784447 0.538776 Se\n0.596505 0.635281 0.380952 Se\n0.745671 0.364719 0.961224 Se\n0.395473 0.924890 0.529417 Se\n0.604527 0.075110 0.470583 Se\n0.895473 0.866056 0.970583 Se\n0.104527 0.133944 0.029417 Se\n",
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"formula_full": "Rb8 P4 Pb2 Se16",
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"spacegroup": 72
},
{
"id": "mp-757151",
"created_at": "2022-09-04T14:40:13.728683Z",
"structure_string": "Li2 V1 F7\n1.0\n-2.943778 3.159827 4.040181\n2.943778 -3.159827 4.040181\n2.943778 3.159827 -4.040181\nLi V F\n2 1 7\ndirect\n0.606551 0.364939 0.241611 Li\n0.123328 0.364939 0.758389 Li\n0.492784 0.992784 0.500000 V\n0.705353 0.782986 0.484465 F\n0.298522 0.782986 0.077633 F\n0.731681 0.231681 0.500000 F\n0.258378 0.258378 0.000000 F\n0.705353 0.220889 0.922367 F\n0.298522 0.220889 0.515535 F\n0.276730 0.776730 0.500000 F\n",
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"formula_full": "Li2 V1 F7",
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"spacegroup": 44
},
{
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"created_at": "2022-09-04T14:40:58.986114Z",
"structure_string": "Cs2 B6 H6\n1.0\n0.000000 4.864779 4.864779\n4.864779 0.000000 4.864779\n4.864779 4.864779 0.000000\nCs B H\n2 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.874261 0.125739 0.874261 B\n0.874261 0.874261 0.125739 B\n0.125739 0.874261 0.874261 B\n0.125739 0.125739 0.874261 B\n0.125739 0.874261 0.125739 B\n0.874261 0.125739 0.125739 B\n0.749915 0.749915 0.250085 H\n0.749915 0.250085 0.749915 H\n0.250085 0.749915 0.749915 H\n0.250085 0.250085 0.749915 H\n0.250085 0.749915 0.250085 H\n0.749915 0.250085 0.250085 H\n",
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"volume": 230.26044660929725,
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"formula_full": "Cs2 B6 H6",
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{
"id": "mp-1222578",
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"structure_string": "Li2 Sc2 B8 H32\n1.0\n4.241186 -4.407420 0.000000\n4.241186 4.407420 0.000000\n0.000000 0.000000 11.643057\nLi Sc B H\n2 2 8 32\ndirect\n0.000000 0.000000 0.442121 Li\n0.000000 0.000000 0.942121 Li\n0.500000 0.500000 0.234535 Sc\n0.500000 0.500000 0.734535 Sc\n0.748044 0.721137 0.861897 B\n0.251956 0.278863 0.861897 B\n0.273070 0.718305 0.633818 B\n0.726930 0.281695 0.633818 B\n0.281695 0.726930 0.133818 B\n0.718305 0.273070 0.133818 B\n0.278863 0.251956 0.361897 B\n0.721137 0.748044 0.361897 B\n0.759678 0.724985 0.755490 H\n0.240322 0.275015 0.755490 H\n0.221664 0.710525 0.736930 H\n0.778336 0.289475 0.736930 H\n0.289475 0.778336 0.236930 H\n0.710525 0.221664 0.236930 H\n0.275015 0.240322 0.255490 H\n0.724985 0.759678 0.255490 H\n0.644546 0.873308 0.896466 H\n0.355454 0.126692 0.896466 H\n0.470121 0.778255 0.631556 H\n0.529879 0.221745 0.631556 H\n0.221745 0.529879 0.131556 H\n0.778255 0.470121 0.131556 H\n0.126692 0.355454 0.396466 H\n0.873308 0.644546 0.396466 H\n0.934723 0.710871 0.897339 H\n0.065277 0.289129 0.897339 H\n0.162847 0.837655 0.578531 H\n0.837153 0.162345 0.578531 H\n0.162345 0.837153 0.078531 H\n0.837655 0.162847 0.078531 H\n0.289129 0.065277 0.397339 H\n0.710871 0.934723 0.397339 H\n0.657155 0.548267 0.894430 H\n0.342845 0.451733 0.894430 H\n0.264062 0.526566 0.598418 H\n0.735938 0.473434 0.598418 H\n0.473434 0.735938 0.098418 H\n0.526566 0.264062 0.098418 H\n0.451733 0.342845 0.394430 H\n0.548267 0.657155 0.394430 H\n",
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"formula_full": "Li2 Sc2 B8 H32",
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{
"id": "mp-29216",
"created_at": "2022-09-04T14:41:03.304613Z",
"structure_string": "Cs4 Pt2 Cl8\n1.0\n5.319400 -5.325265 0.000000\n5.319400 5.325265 0.000000\n0.000000 0.000000 9.644871\nCs Pt Cl\n4 2 8\ndirect\n0.005689 0.505204 0.750000 Cs\n0.505204 0.005689 0.250000 Cs\n0.994311 0.494796 0.250000 Cs\n0.494796 0.994311 0.750000 Cs\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.218753 0.781247 0.492425 Cl\n0.218753 0.781247 0.007575 Cl\n0.219148 0.219148 0.000000 Cl\n0.780852 0.780852 0.500000 Cl\n0.780852 0.780852 0.000000 Cl\n0.781247 0.218753 0.507575 Cl\n0.781247 0.218753 0.992425 Cl\n0.219148 0.219148 0.500000 Cl\n",
"nsites": 14,
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"elements": [
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"formula_full": "Cs4 Pt2 Cl8",
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{
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