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{
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{
"id": "mp-1147615",
"created_at": "2022-09-04T14:47:23.135871Z",
"structure_string": "Nb1 Cu6 O8\n1.0\n0.000000 4.646852 4.646852\n4.646852 0.000000 4.646852\n4.646852 4.646852 0.000000\nNb Cu O\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.864573 0.864573 0.864573 O\n0.406282 0.864573 0.864573 O\n0.864573 0.864573 0.406282 O\n0.593718 0.135427 0.135427 O\n0.864573 0.406282 0.864573 O\n0.135427 0.593718 0.135427 O\n0.135427 0.135427 0.135427 O\n0.135427 0.135427 0.593718 O\n",
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"volume": 200.68112064392884,
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"formula_full": "Nb1 Cu6 O8",
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"spacegroup": 225
},
{
"id": "mp-1187424",
"created_at": "2022-09-04T14:47:23.144534Z",
"structure_string": "Ti2 Os1 Rh1\n1.0\n0.000000 3.105342 3.105342\n3.105342 0.000000 3.105342\n3.105342 3.105342 0.000000\nTi Os Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Rh\n",
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"density": 10.781884417488191,
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"volume": 59.89055081241932,
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"formula_full": "Ti2 Os1 Rh1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:06.351000Z",
"spacegroup": 225
},
{
"id": "mp-1399879",
"created_at": "2022-09-04T14:47:23.157757Z",
"structure_string": "Mg6 Si8\n1.0\n5.084905 0.000000 0.000000\n-1.992841 7.235290 0.000000\n-0.391695 -3.736856 6.818419\nMg Si\n6 8\ndirect\n0.758279 0.122286 0.393157 Mg\n0.394585 0.286956 0.518232 Mg\n0.606454 0.293410 0.914323 Mg\n0.656800 0.835906 0.834439 Mg\n0.990923 0.604536 0.384845 Mg\n0.131682 0.076263 0.167045 Mg\n0.149966 0.495818 0.836392 Si\n0.219698 0.909571 0.914907 Si\n0.016351 0.515017 0.098551 Si\n0.513295 0.469317 0.145884 Si\n0.977346 0.222016 0.726076 Si\n0.586443 0.698473 0.546439 Si\n0.157297 0.844811 0.571207 Si\n0.587361 0.879206 0.195143 Si\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.452625549068926,
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"volume": 250.85483267341672,
"volume_molar": 10.790593662039733,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -20.0944272,
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"total_magnetization": 3.86e-05,
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"updated_at": "2021-11-28T01:38:03.654000Z",
"spacegroup": 1
},
{
"id": "mp-1226861",
"created_at": "2022-09-04T14:47:23.174531Z",
"structure_string": "Ce6 As2 S6\n1.0\n6.099941 4.293991 0.000000\n-6.099941 4.293991 0.000000\n0.000000 4.293725 6.037869\nCe As S\n6 2 6\ndirect\n0.125879 0.370102 0.249636 Ce\n0.370102 0.125879 0.749636 Ce\n0.252782 0.879983 0.376926 Ce\n0.749858 0.623719 0.123181 Ce\n0.623719 0.749858 0.623181 Ce\n0.879983 0.252782 0.876926 Ce\n0.499844 0.845865 0.000083 As\n0.845865 0.499844 0.500083 As\n0.349641 0.500259 0.501004 S\n0.149451 0.650530 0.849675 S\n0.000733 0.001353 0.649494 S\n0.500259 0.349641 0.001004 S\n0.650530 0.149451 0.349675 S\n0.001353 0.000733 0.149494 S\n",
"nsites": 14,
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"elements": [
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"As",
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],
"chemical_system": "As-Ce-S",
"density": 6.2102259783986575,
"density_atomic": 0.04426164897167941,
"volume": 316.3009134376767,
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"formula_full": "Ce6 As2 S6",
"formula_reduced": "Ce3AsS3",
"formula_anonymous": "AB3C3",
"energy": -98.44092031,
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"updated_at": "2021-11-28T01:38:08.510000Z",
"spacegroup": 9
},
{
"id": "mp-685375",
"created_at": "2022-09-04T14:47:23.178779Z",
"structure_string": "La19 Mn19 O60\n1.0\n9.189433 -0.029079 6.138894\n3.324524 9.031344 29.133183\n-0.027910 -0.014874 14.574422\nLa Mn O\n19 19 60\ndirect\n0.335494 0.049583 0.754785 La\n0.550039 0.150991 0.248860 La\n0.246497 0.242987 0.772027 La\n0.449424 0.348207 0.253346 La\n0.145581 0.445560 0.757063 La\n0.350419 0.549329 0.252560 La\n0.861525 0.047504 0.758049 La\n0.047058 0.665725 0.713979 La\n0.242777 0.759916 0.237011 La\n0.757766 0.239843 0.761874 La\n0.952568 0.334346 0.284228 La\n0.140096 0.955415 0.232630 La\n0.660958 0.442647 0.762148 La\n0.850462 0.548944 0.252276 La\n0.549393 0.651472 0.747765 La\n0.755278 0.751617 0.243154 La\n0.440061 0.857195 0.736026 La\n0.660991 0.952563 0.241171 La\n0.955059 0.858147 0.737101 La\n0.500440 -0.000023 0.999216 Mn\n0.199197 0.100594 0.494962 Mn\n0.397286 0.198872 0.003822 Mn\n0.100708 0.304785 0.491135 Mn\n0.301138 0.399890 -0.000160 Mn\n0.999926 0.497377 0.505533 Mn\n0.200274 0.600100 0.000339 Mn\n0.703376 0.098948 0.501964 Mn\n0.901410 0.199441 0.002692 Mn\n0.099414 0.802722 0.994718 Mn\n0.596806 0.302137 0.496591 Mn\n0.801852 0.397873 0.002560 Mn\n0.499170 0.500704 0.499147 Mn\n0.699222 0.601045 0.998226 Mn\n0.403503 0.696922 0.504766 Mn\n0.599703 0.799833 0.999661 Mn\n0.298955 0.903193 0.493384 Mn\n0.899324 0.695743 0.508697 Mn\n0.798874 0.899797 0.502863 Mn\n0.087854 0.019467 0.307467 O\n0.332951 0.056516 0.248004 O\n0.124978 0.023704 0.781729 O\n0.296706 0.188323 0.185990 O\n0.215348 0.262514 0.250834 O\n0.580361 0.026560 0.312172 O\n0.085188 0.153328 0.723679 O\n0.016110 0.214734 0.807810 O\n0.181020 0.394191 0.176638 O\n0.109588 0.462850 0.252914 O\n0.477432 0.223953 0.318541 O\n0.812771 0.060700 0.253561 O\n0.318059 0.177045 0.685245 O\n0.082552 0.592364 0.178468 O\n0.616281 0.013595 0.811812 O\n0.766800 0.185059 0.192642 O\n0.018141 0.661219 0.249932 O\n0.380984 0.417615 0.328877 O\n0.708603 0.267262 0.242491 O\n0.221729 0.374420 0.687013 O\n0.591043 0.133921 0.755419 O\n0.518344 0.214614 0.810645 O\n0.674911 0.389857 0.184328 O\n0.280816 0.619720 0.320637 O\n0.609303 0.467117 0.241606 O\n0.976022 0.235717 0.303981 O\n0.120887 0.575215 0.687069 O\n0.491462 0.339568 0.742326 O\n0.800931 0.183173 0.679675 O\n0.419315 0.410800 0.815404 O\n0.577085 0.593453 0.177575 O\n0.199570 0.815753 0.321623 O\n0.508230 0.662706 0.252023 O\n0.878219 0.425767 0.313824 O\n0.018287 0.774568 0.687234 O\n0.395592 0.530390 0.761779 O\n0.715822 0.376887 0.685369 O\n0.320230 0.609934 0.819682 O\n0.484278 0.787742 0.183995 O\n0.410650 0.863815 0.247655 O\n0.778838 0.628259 0.305406 O\n0.290517 0.731102 0.762725 O\n0.617018 0.578642 0.682913 O\n0.978294 0.351914 0.716288 O\n0.220711 0.809882 0.816819 O\n0.383543 0.985947 0.187512 O\n0.906002 0.436322 0.772119 O\n0.681535 0.822068 0.316669 O\n0.192849 0.923285 0.784040 O\n0.520950 0.774893 0.684740 O\n0.888398 0.538966 0.745834 O\n0.818945 0.606577 0.822574 O\n0.982879 0.785297 0.192408 O\n0.913885 0.847294 0.276177 O\n0.422342 0.972007 0.691208 O\n0.787211 0.738726 0.745817 O\n0.719956 0.809738 0.816426 O\n0.874693 0.978660 0.213802 O\n0.686337 0.936562 0.751318 O\n0.908625 0.955778 0.731360 O\n",
"nsites": 98,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.339139744404647,
"density_atomic": 0.08057670098150232,
"volume": 1216.232469265495,
"volume_molar": 7.473799108978759,
"formula_full": "La19 Mn19 O60",
"formula_reduced": "La19Mn19O60",
"formula_anonymous": "A19B19C60",
"energy": -852.44381607,
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"updated_at": "2021-11-28T01:38:04.836000Z",
"spacegroup": 1
},
{
"id": "mp-1245671",
"created_at": "2022-09-04T14:47:23.180597Z",
"structure_string": "Sr12 Ru8 N16\n1.0\n6.258098 0.000000 0.000000\n0.000000 10.442052 0.000000\n0.000000 0.000000 9.163888\nSr Ru N\n12 8 16\ndirect\n0.625563 0.154591 0.422772 Sr\n0.874437 0.845409 0.422772 Sr\n0.625563 0.345409 0.077228 Sr\n0.874437 0.654591 0.077228 Sr\n0.374437 0.845409 0.577228 Sr\n0.125563 0.154591 0.577228 Sr\n0.374437 0.654591 0.922772 Sr\n0.125563 0.345409 0.922772 Sr\n0.750000 0.500000 0.405432 Sr\n0.750000 0.000000 0.094568 Sr\n0.250000 0.500000 0.594568 Sr\n0.250000 0.000000 0.905432 Sr\n0.750000 0.500000 0.744015 Ru\n0.750000 0.000000 0.755985 Ru\n0.250000 0.500000 0.255985 Ru\n0.250000 0.000000 0.244015 Ru\n0.693926 0.250000 0.750000 Ru\n0.806074 0.750000 0.750000 Ru\n0.306074 0.750000 0.250000 Ru\n0.193926 0.250000 0.250000 Ru\n0.906014 0.356618 0.647474 N\n0.593986 0.643382 0.647474 N\n0.906014 0.143382 0.852526 N\n0.593986 0.856618 0.852526 N\n0.093986 0.643382 0.352526 N\n0.406014 0.356618 0.352526 N\n0.093986 0.856618 0.147474 N\n0.406014 0.143382 0.147474 N\n0.481466 0.401317 0.810628 N\n0.018534 0.598683 0.810628 N\n0.481466 0.098683 0.689372 N\n0.018534 0.901317 0.689372 N\n0.518534 0.598683 0.189372 N\n0.981466 0.401317 0.189372 N\n0.518534 0.901317 0.310628 N\n0.981466 0.098683 0.310628 N\n",
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],
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"density": 5.779112747068443,
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"volume": 598.8361148236572,
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"formula_full": "Sr12 Ru8 N16",
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"energy": -244.85898523,
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"spacegroup": 52
},
{
"id": "mp-684639",
"created_at": "2022-09-04T14:47:23.184151Z",
"structure_string": "U5 O15\n1.0\n4.203468 0.000000 0.000000\n0.000000 4.196452 0.000000\n0.000000 1.822142 19.660245\nU O\n5 15\ndirect\n0.000000 0.420574 0.665440 U\n0.000000 0.262345 0.877651 U\n0.000000 0.292452 0.095591 U\n0.000000 0.710885 0.239788 U\n0.000000 0.609365 0.453678 U\n0.000000 0.229540 0.000178 O\n0.000000 0.321728 0.772504 O\n0.000000 0.512203 0.558927 O\n0.000000 0.664021 0.342317 O\n0.247952 0.719643 0.118567 O\n0.500000 0.619098 0.453784 O\n0.500000 0.251998 0.881509 O\n0.500000 0.730202 0.248257 O\n0.500000 0.421237 0.666299 O\n0.752048 0.719643 0.118567 O\n0.000000 0.111079 0.450755 O\n0.000000 0.919737 0.664782 O\n0.000000 0.776120 0.846432 O\n0.000000 0.741947 0.921212 O\n0.000000 0.226183 0.207763 O\n",
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"elements": [
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"density": 6.847741677592425,
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"volume": 346.7998740489031,
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"formula_full": "U5 O15",
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},
{
"id": "mp-1209787",
"created_at": "2022-09-04T14:47:23.242235Z",
"structure_string": "Pr12 Rh4 Br12\n1.0\n-6.085392 6.085392 6.085392\n6.085392 -6.085392 6.085392\n6.085392 6.085392 -6.085392\nPr Rh Br\n12 4 12\ndirect\n0.468625 0.484313 0.234313 Pr\n0.750000 0.234313 0.265687 Pr\n0.750000 0.015687 0.484313 Pr\n0.234313 0.468625 0.484313 Pr\n0.265687 0.750000 0.234313 Pr\n0.031375 0.265687 0.015687 Pr\n0.015687 0.031375 0.265687 Pr\n0.484313 0.750000 0.015687 Pr\n0.484313 0.234313 0.468625 Pr\n0.015687 0.484313 0.750000 Pr\n0.265687 0.015687 0.031375 Pr\n0.234313 0.265687 0.750000 Pr\n0.250000 0.250000 0.250000 Rh\n0.500000 0.000000 0.250000 Rh\n0.000000 0.250000 0.500000 Rh\n0.250000 0.500000 0.000000 Rh\n0.250000 0.755807 0.744193 Br\n0.511613 0.505807 0.755807 Br\n0.988387 0.744193 0.994193 Br\n0.744193 0.250000 0.755807 Br\n0.994193 0.988387 0.744193 Br\n0.250000 0.994193 0.505807 Br\n0.755807 0.511613 0.505807 Br\n0.505807 0.250000 0.994193 Br\n0.755807 0.744193 0.250000 Br\n0.744193 0.994193 0.988387 Br\n0.994193 0.505807 0.250000 Br\n0.505807 0.755807 0.511613 Br\n",
"nsites": 28,
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"formula_full": "Pr12 Rh4 Br12",
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"energy": -151.38270763,
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},
{
"id": "mp-1245432",
"created_at": "2022-09-04T14:47:23.285497Z",
"structure_string": "Ca10 Rh4 N12\n1.0\n6.029478 -0.126144 -0.120563\n-3.424120 5.565135 0.000000\n-2.234658 -1.374941 12.285927\nCa Rh N\n10 4 12\ndirect\n0.000000 0.359179 0.750000 Ca\n0.000000 0.640821 0.250000 Ca\n0.109865 0.796555 0.000521 Ca\n0.890135 0.686690 0.499479 Ca\n0.890135 0.203445 0.999479 Ca\n0.109865 0.313310 0.500521 Ca\n0.320861 0.035583 0.726282 Ca\n0.679139 0.714722 0.773718 Ca\n0.679139 0.964417 0.273718 Ca\n0.320861 0.285278 0.226282 Ca\n0.538468 0.846249 0.556305 Rh\n0.461532 0.307782 0.943695 Rh\n0.461532 0.153751 0.443695 Rh\n0.538468 0.692218 0.056305 Rh\n0.273947 0.665506 0.644748 N\n0.726053 0.391559 0.855252 N\n0.726053 0.334494 0.355252 N\n0.273947 0.608441 0.144748 N\n0.586198 0.256889 0.590709 N\n0.413802 0.670690 0.909291 N\n0.413802 0.743111 0.409291 N\n0.586198 0.329310 0.090709 N\n0.913777 0.988211 0.628525 N\n0.086223 0.074434 0.871475 N\n0.086223 0.011789 0.371475 N\n0.913777 0.925566 0.128525 N\n",
"nsites": 26,
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"elements": [
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