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{
"id": "mp-22869",
"created_at": "2022-09-04T14:43:09.920929Z",
"structure_string": "Cl4 O12\n1.0\n4.544124 2.888759 0.000000\n-4.544124 2.888759 0.000000\n0.000000 2.592170 9.954117\nCl O\n4 12\ndirect\n0.813605 0.677625 0.858204 Cl\n0.677625 0.813605 0.358204 Cl\n0.190930 0.314143 0.623424 Cl\n0.314143 0.190930 0.123424 Cl\n0.581234 0.468179 0.817166 O\n0.468179 0.581234 0.317166 O\n0.829195 0.959608 0.815508 O\n0.959608 0.829195 0.315508 O\n0.354672 0.989098 0.056300 O\n0.989098 0.354672 0.556300 O\n0.133188 0.302338 0.078142 O\n0.302338 0.133188 0.578142 O\n0.615981 0.762046 0.507006 O\n0.762046 0.615981 0.007006 O\n0.683997 0.077962 0.302650 O\n0.077962 0.683997 0.802650 O\n",
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{
"id": "mp-1197987",
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"structure_string": "Na12 B24 Br4 O40\n1.0\n7.579837 0.000000 0.000000\n0.000000 9.991546 0.000000\n0.000000 0.000000 12.878836\nNa B Br O\n12 24 4 40\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.852655 0.750000 0.203312 Na\n0.647345 0.750000 0.703312 Na\n0.147345 0.250000 0.796688 Na\n0.352655 0.250000 0.296688 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.487872 0.517827 0.230613 B\n0.012128 0.982173 0.730613 B\n0.512128 0.017827 0.769387 B\n0.987872 0.482173 0.269387 B\n0.512128 0.482173 0.769387 B\n0.987872 0.017827 0.269387 B\n0.487872 0.982173 0.230613 B\n0.012128 0.517827 0.730613 B\n0.249182 0.880667 0.337130 B\n0.250818 0.619333 0.837130 B\n0.750818 0.380667 0.662870 B\n0.749182 0.119333 0.162870 B\n0.750818 0.119333 0.662870 B\n0.749182 0.380667 0.162870 B\n0.249182 0.619333 0.337130 B\n0.250818 0.880667 0.837130 B\n0.394874 0.750000 0.183832 B\n0.105126 0.750000 0.683832 B\n0.605126 0.250000 0.816168 B\n0.894874 0.250000 0.316168 B\n0.257289 0.750000 0.004941 B\n0.242711 0.750000 0.504941 B\n0.742711 0.250000 0.995059 B\n0.757289 0.250000 0.495059 B\n0.787872 0.750000 0.956182 Br\n0.712128 0.750000 0.456182 Br\n0.212128 0.250000 0.043818 Br\n0.287872 0.250000 0.543818 Br\n0.248493 0.750000 0.110517 O\n0.251507 0.750000 0.610517 O\n0.751507 0.250000 0.889483 O\n0.748493 0.250000 0.389483 O\n0.321189 0.750000 0.294141 O\n0.178811 0.750000 0.794141 O\n0.678811 0.250000 0.705859 O\n0.821189 0.250000 0.205859 O\n0.372475 0.510701 0.313476 O\n0.127525 0.989299 0.813476 O\n0.627525 0.010701 0.686524 O\n0.872475 0.489299 0.186524 O\n0.627525 0.489299 0.686524 O\n0.872475 0.010701 0.186524 O\n0.372475 0.989299 0.313476 O\n0.127525 0.510701 0.813476 O\n0.575711 0.401783 0.208116 O\n0.924289 0.098217 0.708116 O\n0.424289 0.901783 0.791884 O\n0.075711 0.598217 0.291884 O\n0.424289 0.598217 0.791884 O\n0.075711 0.901783 0.291884 O\n0.575711 0.098217 0.208116 O\n0.924289 0.401783 0.708116 O\n0.506601 0.630369 0.170533 O\n0.993399 0.869631 0.670533 O\n0.493399 0.130369 0.829467 O\n0.006601 0.369631 0.329467 O\n0.493399 0.369631 0.829467 O\n0.006601 0.130369 0.329467 O\n0.506601 0.869631 0.170533 O\n0.993399 0.630369 0.670533 O\n0.240893 0.870208 0.451708 O\n0.259107 0.629792 0.951708 O\n0.759107 0.370208 0.548292 O\n0.740893 0.129792 0.048292 O\n0.759107 0.129792 0.548292 O\n0.740893 0.370208 0.048292 O\n0.240893 0.629792 0.451708 O\n0.259107 0.870208 0.951708 O\n",
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"formula_full": "Na12 B24 Br4 O40",
"formula_reduced": "Na3B6BrO10",
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{
"id": "mp-1095502",
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"structure_string": "Ta4 Co4 Ge4\n1.0\n3.743122 0.000000 0.000000\n0.000000 6.327936 0.000000\n0.000000 0.000000 7.164399\nTa Co Ge\n4 4 4\ndirect\n0.250000 0.020419 0.181036 Ta\n0.250000 0.520419 0.318964 Ta\n0.750000 0.979581 0.818964 Ta\n0.750000 0.479581 0.681036 Ta\n0.250000 0.142330 0.563807 Co\n0.250000 0.642330 0.936193 Co\n0.750000 0.857670 0.436193 Co\n0.750000 0.357670 0.063807 Co\n0.250000 0.771710 0.619422 Ge\n0.250000 0.271710 0.880578 Ge\n0.750000 0.228290 0.380578 Ge\n0.750000 0.728290 0.119422 Ge\n",
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"formula_full": "Ta4 Co4 Ge4",
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{
"id": "mp-772016",
"created_at": "2022-09-04T14:43:10.095722Z",
"structure_string": "Li3 Ni3 Sb1 O8\n1.0\n10.418252 -0.015491 -0.000504\n8.739054 5.680822 -0.002327\n13.950315 4.124670 2.545237\nLi Ni Sb O\n3 3 1 8\ndirect\n0.999996 0.500008 0.499998 Li\n0.500010 0.999999 0.499995 Li\n0.499986 0.499990 0.500017 Li\n0.000009 0.500026 0.999991 Ni\n0.500020 0.000002 0.999973 Ni\n0.499987 0.499984 0.000027 Ni\n0.000000 0.999999 0.999999 Sb\n0.994246 0.996349 0.272873 O\n0.005647 0.524275 0.236836 O\n0.524279 0.002518 0.238504 O\n0.005749 0.003650 0.727129 O\n0.481373 0.480934 0.283393 O\n0.994354 0.475723 0.763163 O\n0.475716 0.997479 0.761500 O\n0.518629 0.519064 0.716605 O\n",
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{
"id": "mp-865158",
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"structure_string": "Yb1 Nd1 Hg2\n1.0\n0.000000 3.794703 3.794703\n3.794703 0.000000 3.794703\n3.794703 3.794703 0.000000\nYb Nd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"formula_full": "Yb1 Nd1 Hg2",
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{
"id": "mp-759922",
"created_at": "2022-09-04T14:43:09.918676Z",
"structure_string": "In2 Fe22 O32\n1.0\n6.136621 -8.536577 0.000000\n6.136621 8.536577 0.000000\n0.000000 0.000000 6.109170\nIn Fe O\n2 22 32\ndirect\n0.813106 0.186894 0.750000 In\n0.186894 0.813106 0.250000 In\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.312541 0.187372 0.250000 Fe\n0.812628 0.687459 0.250000 Fe\n0.251904 0.001454 0.750000 Fe\n0.998546 0.748096 0.750000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.314129 0.685871 0.750000 Fe\n0.505453 0.747577 0.250000 Fe\n0.252423 0.494547 0.250000 Fe\n0.748096 0.998546 0.250000 Fe\n0.001454 0.251904 0.250000 Fe\n0.187372 0.312541 0.750000 Fe\n0.687459 0.812628 0.750000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.747577 0.505453 0.750000 Fe\n0.494547 0.252423 0.750000 Fe\n0.685871 0.314129 0.250000 Fe\n0.884870 0.115130 0.482685 O\n0.884870 0.115130 0.017315 O\n0.118453 0.114858 0.250000 O\n0.885142 0.881547 0.250000 O\n0.114858 0.118453 0.750000 O\n0.881547 0.885142 0.750000 O\n0.115130 0.884870 0.517315 O\n0.115130 0.884870 0.982685 O\n0.381128 0.125945 0.508952 O\n0.874055 0.618872 0.991048 O\n0.874055 0.618872 0.508952 O\n0.381128 0.125945 0.991048 O\n0.603870 0.122982 0.750000 O\n0.375989 0.879119 0.750000 O\n0.120881 0.624011 0.750000 O\n0.877018 0.396130 0.750000 O\n0.396130 0.877018 0.250000 O\n0.624011 0.120881 0.250000 O\n0.122982 0.603870 0.250000 O\n0.879119 0.375989 0.250000 O\n0.618872 0.874055 0.008952 O\n0.125945 0.381128 0.008952 O\n0.618872 0.874055 0.491048 O\n0.125945 0.381128 0.491048 O\n0.378582 0.621418 0.479875 O\n0.378582 0.621418 0.020125 O\n0.371935 0.380347 0.250000 O\n0.619653 0.628065 0.250000 O\n0.628065 0.619653 0.750000 O\n0.380347 0.371935 0.750000 O\n0.621418 0.378582 0.520125 O\n0.621418 0.378582 0.979875 O\n",
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{
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"structure_string": "Te8 Ir4\n1.0\n6.542625 0.000000 0.000000\n0.000000 6.542625 0.000000\n0.000000 0.000000 6.542625\nTe Ir\n8 4\ndirect\n0.367014 0.132986 0.867014 Te\n0.132986 0.867014 0.367014 Te\n0.867014 0.367014 0.132986 Te\n0.632986 0.632986 0.632986 Te\n0.367014 0.367014 0.367014 Te\n0.132986 0.632986 0.867014 Te\n0.867014 0.132986 0.632986 Te\n0.632986 0.867014 0.132986 Te\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "Ce1 Co2 P2\n1.0\n-1.944697 1.944697 4.763657\n1.944697 -1.944697 4.763657\n1.944697 1.944697 -4.763657\nCe Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.628555 0.628555 0.000000 P\n0.371445 0.371445 0.000000 P\n",
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{
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"structure_string": "Cs1 Yb3\n1.0\n-2.975678 2.975678 5.830868\n2.975678 -2.975678 5.830868\n2.975678 2.975678 -5.830868\nCs Yb\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n",
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{
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"structure_string": "Mg8 Si6\n1.0\n5.014574 0.000000 0.000000\n-1.925353 6.997914 0.000000\n-1.002669 -1.331287 7.590068\nMg Si\n8 6\ndirect\n0.298035 0.246053 0.599202 Mg\n0.038208 0.913830 0.887252 Mg\n0.231572 0.339012 0.988204 Mg\n0.848662 0.594659 0.105168 Mg\n0.474667 0.831211 0.199095 Mg\n0.899852 0.469490 0.705387 Mg\n0.137217 0.812883 0.505724 Mg\n0.650512 0.256236 0.302142 Mg\n0.615576 0.139658 0.897069 Si\n0.745697 0.059826 0.608387 Si\n0.443884 0.680375 0.835886 Si\n0.215661 0.460646 0.322817 Si\n0.056473 0.021018 0.244400 Si\n0.594016 0.674992 0.549277 Si\n",
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"energy_uncorrected": -44.1904662,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.167000Z",
"spacegroup": 1
},
{
"id": "mp-1208675",
"created_at": "2022-09-04T14:43:11.754505Z",
"structure_string": "Sr1 Al4 Si2 N8 O1\n1.0\n-2.608740 4.246157 5.114085\n2.608740 -4.246157 5.114085\n2.608740 4.246157 -5.114085\nSr Al Si N O\n1 4 2 8 1\ndirect\n0.500000 0.224761 0.724761 Sr\n0.639852 0.412595 0.391050 Al\n0.360148 0.751198 0.772743 Al\n0.978455 0.751198 0.391050 Al\n0.021545 0.412595 0.772743 Al\n0.158287 0.239974 0.081687 Si\n0.841713 0.923400 0.081687 Si\n0.616965 0.704670 0.761079 N\n0.383035 0.144113 0.087705 N\n0.056408 0.144113 0.761079 N\n0.943592 0.704670 0.087705 N\n0.271447 0.539832 0.811280 N\n0.728553 0.539832 0.268385 N\n0.189268 0.595870 0.406602 N\n0.810732 0.217334 0.406602 N\n0.000000 0.026542 0.026542 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr",
"density": 2.783012454755402,
"density_atomic": 0.07060983619059015,
"volume": 226.59732500742223,
"volume_molar": 8.528756168963529,
"formula_full": "Sr1 Al4 Si2 N8 O1",
"formula_reduced": "SrAl4Si2N8O",
"formula_anonymous": "ABC2D4E8",
"energy": -117.07704694,
"energy_per_atom": -7.31731543375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -113.50204694,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:02.589000Z",
"spacegroup": 44
},
{
"id": "mp-662815",
"created_at": "2022-09-04T14:43:11.760077Z",
"structure_string": "Mn6 Ga12 S24\n1.0\n6.444419 0.000000 0.000000\n-2.329573 12.176838 0.000000\n-2.053081 -6.088405 11.376931\nMn Ga S\n6 12 24\ndirect\n0.463597 0.216415 0.433999 Mn\n0.119791 0.869389 0.740000 Mn\n0.536403 0.783585 0.566001 Mn\n0.705329 0.956889 0.912443 Mn\n0.294671 0.043111 0.087557 Mn\n0.880209 0.130611 0.260000 Mn\n0.293428 0.671963 0.919357 Ga\n0.453880 0.833127 0.252181 Ga\n0.300874 0.417519 0.250820 Ga\n0.706572 0.328037 0.080643 Ga\n0.034144 0.887255 0.402468 Ga\n0.129437 0.246067 0.918467 Ga\n0.965856 0.112745 0.597532 Ga\n0.872426 0.518240 0.402289 Ga\n0.127574 0.481760 0.597711 Ga\n0.546120 0.166873 0.747819 Ga\n0.699126 0.582481 0.749180 Ga\n0.870563 0.753933 0.081533 Ga\n0.746673 0.743425 0.237414 S\n0.253327 0.256575 0.762586 S\n0.426632 0.414045 0.603215 S\n0.670931 0.150193 0.088203 S\n0.596104 0.591030 0.918165 S\n0.079638 0.059969 0.910521 S\n0.010684 0.508027 0.764342 S\n0.256106 0.238607 0.263779 S\n0.824852 0.325679 0.918081 S\n0.989316 0.491973 0.235658 S\n0.917053 0.911749 0.569064 S\n0.920362 0.940031 0.089479 S\n0.082947 0.088251 0.430936 S\n0.403896 0.408970 0.081835 S\n0.329069 0.849807 0.911797 S\n0.845436 0.345334 0.433138 S\n0.573368 0.585955 0.396785 S\n0.496520 0.975165 0.736200 S\n0.324697 0.810494 0.397006 S\n0.503480 0.024835 0.263800 S\n0.743894 0.761393 0.736221 S\n0.154564 0.654666 0.566862 S\n0.175148 0.674321 0.081919 S\n0.675303 0.189506 0.602994 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"Ga",
"S"
],
"chemical_system": "Ga-Mn-S",
"density": 3.600647279678134,
"density_atomic": 0.047044176274749896,
"volume": 892.7778808307614,
"volume_molar": 12.801033489946075,
"formula_full": "Mn6 Ga12 S24",
"formula_reduced": "Mn(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -229.22543553,
"energy_per_atom": -5.457748465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.15343553,
"band_gap": 0.4042999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9969123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.204000Z",
"spacegroup": 15
}
]
}