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{
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{
"id": "mp-756853",
"created_at": "2022-09-04T14:47:04.394681Z",
"structure_string": "Li2 B2 Sb2 O6\n1.0\n5.143890 0.000000 0.000000\n-2.556248 5.127789 0.000000\n-0.842757 -0.880011 6.230011\nLi B Sb O\n2 2 2 6\ndirect\n0.125332 0.401905 0.653508 Li\n0.874668 0.598095 0.346492 Li\n0.835914 0.810620 0.733130 B\n0.164086 0.189380 0.266870 B\n0.470260 0.007461 0.761645 Sb\n0.529740 0.992539 0.238355 Sb\n0.948334 0.081022 0.773324 O\n0.532192 0.671028 0.727436 O\n0.008077 0.691299 0.687268 O\n0.991923 0.308701 0.312732 O\n0.467808 0.328972 0.272564 O\n0.051666 0.918978 0.226676 O\n",
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"formula_full": "Li2 B2 Sb2 O6",
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"updated_at": "2021-11-28T01:37:58.062000Z",
"spacegroup": 2
},
{
"id": "mp-10965",
"created_at": "2022-09-04T14:43:59.304804Z",
"structure_string": "Dy2 Ag2 Sb4\n1.0\n4.327757 0.000000 0.000000\n0.000000 4.327757 0.000000\n0.000000 0.000000 10.552076\nDy Ag Sb\n2 2 4\ndirect\n0.500000 0.000000 0.264043 Dy\n0.000000 0.500000 0.735957 Dy\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.815393 Sb\n0.000000 0.500000 0.184607 Sb\n",
"nsites": 8,
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"elements": [
"Dy",
"Ag",
"Sb"
],
"chemical_system": "Ag-Dy-Sb",
"density": 8.635432485295878,
"density_atomic": 0.04047867996805515,
"volume": 197.63490327039855,
"volume_molar": 14.877315082291554,
"formula_full": "Dy2 Ag2 Sb4",
"formula_reduced": "DyAgSb2",
"formula_anonymous": "ABC2",
"energy": -37.04819178,
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"updated_at": "2021-11-28T01:36:11.699000Z",
"spacegroup": 129
},
{
"id": "mp-7188",
"created_at": "2022-09-04T14:40:58.351429Z",
"structure_string": "Al2 Os1\n1.0\n-1.591904 1.591904 4.167870\n1.591904 -1.591904 4.167870\n1.591904 1.591904 -4.167870\nAl Os\n2 1\ndirect\n0.338229 0.338229 0.000000 Al\n0.661771 0.661771 0.000000 Al\n0.000000 0.000000 0.000000 Os\n",
"nsites": 3,
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"elements": [
"Al",
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],
"chemical_system": "Al-Os",
"density": 9.597862886389052,
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"volume": 42.24817016910164,
"volume_molar": 8.480814253692104,
"formula_full": "Al2 Os1",
"formula_reduced": "Al2Os",
"formula_anonymous": "AB2",
"energy": -20.40479948,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.899000Z",
"spacegroup": 139
},
{
"id": "mp-3196",
"created_at": "2022-09-04T14:41:56.534991Z",
"structure_string": "Nd4 Ga4 O12\n1.0\n5.471236 0.000000 0.000000\n0.000000 5.615867 0.000000\n0.000000 0.000000 7.801683\nNd Ga O\n4 4 12\ndirect\n0.986898 0.448198 0.750000 Nd\n0.013102 0.551802 0.250000 Nd\n0.513102 0.948198 0.750000 Nd\n0.486898 0.051802 0.250000 Nd\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.708219 0.207060 0.953243 O\n0.291781 0.792940 0.453243 O\n0.791781 0.707060 0.953243 O\n0.208219 0.292940 0.453243 O\n0.708219 0.207060 0.546757 O\n0.291781 0.792940 0.046757 O\n0.791781 0.707060 0.546757 O\n0.208219 0.292940 0.046757 O\n0.912580 0.977234 0.250000 O\n0.087420 0.022766 0.750000 O\n0.587420 0.477234 0.250000 O\n0.412580 0.522766 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-Nd-O",
"density": 7.258699431487926,
"density_atomic": 0.08343330232272801,
"volume": 239.71243428239342,
"volume_molar": 7.217910105854114,
"formula_full": "Nd4 Ga4 O12",
"formula_reduced": "NdGaO3",
"formula_anonymous": "ABC3",
"energy": -151.63489508,
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"updated_at": "2021-11-28T01:35:34.407000Z",
"spacegroup": 62
},
{
"id": "mp-776091",
"created_at": "2022-09-04T14:48:15.283819Z",
"structure_string": "Li2 La2 Nd2 Sb2 O12\n1.0\n5.615039 0.000000 0.000000\n0.039059 5.793148 0.000000\n0.048601 0.002661 8.044352\nLi La Nd Sb O\n2 2 2 2 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.985468 0.051249 0.248700 La\n0.014532 0.948751 0.751300 La\n0.515419 0.554708 0.250996 Nd\n0.484581 0.445292 0.749004 Nd\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.106056 0.469649 0.261834 O\n0.212578 0.195409 0.951454 O\n0.192691 0.215844 0.556359 O\n0.313788 0.714289 0.942656 O\n0.285960 0.691321 0.553179 O\n0.403074 0.960599 0.238959 O\n0.596926 0.039401 0.761041 O\n0.714040 0.308679 0.446821 O\n0.686212 0.285711 0.057344 O\n0.807309 0.784156 0.443641 O\n0.787422 0.804591 0.048546 O\n0.893944 0.530351 0.738166 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"La",
"Nd",
"Sb",
"O"
],
"chemical_system": "La-Li-Nd-O-Sb",
"density": 6.445427031975861,
"density_atomic": 0.07643134971173654,
"volume": 261.6727308287854,
"volume_molar": 7.879150090522686,
"formula_full": "Li2 La2 Nd2 Sb2 O12",
"formula_reduced": "LiLaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -151.50595811,
"energy_per_atom": -7.575297905499999,
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"band_gap": 3.917299999999999,
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"total_magnetization": 6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.507000Z",
"spacegroup": 2
},
{
"id": "mp-730208",
"created_at": "2022-09-04T14:39:17.159588Z",
"structure_string": "Rb2 Pd1\n1.0\n2.896128 4.969618 0.000000\n-2.896128 4.969618 0.000000\n0.000000 3.250255 4.883198\nRb Pd\n2 1\ndirect\n0.249424 0.249424 0.255405 Rb\n0.750576 0.750576 0.744595 Rb\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 3,
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"elements": [
"Rb",
"Pd"
],
"chemical_system": "Pd-Rb",
"density": 3.276505846501684,
"density_atomic": 0.02134254301923045,
"volume": 140.56431781802596,
"volume_molar": 28.216603591117615,
"formula_full": "Rb2 Pd1",
"formula_reduced": "Rb2Pd",
"formula_anonymous": "AB2",
"energy": -6.836485640000001,
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"band_gap": 0.841,
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"total_magnetization": 6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.825000Z",
"spacegroup": 166
},
{
"id": "mp-1244990",
"created_at": "2022-09-04T14:43:56.489468Z",
"structure_string": "Si100\n1.0\n12.510691 1.285043 -1.592799\n1.284891 12.068482 1.049828\n-1.643083 1.107070 12.064106\nSi\n100\ndirect\n0.277988 0.064993 0.184278 Si\n0.181000 0.645112 0.430497 Si\n0.379952 0.194122 0.108972 Si\n0.655003 0.318559 0.346077 Si\n0.809798 0.541733 0.022905 Si\n0.152768 0.701566 0.614840 Si\n0.542840 0.006934 0.768089 Si\n0.125033 0.511499 0.637382 Si\n0.637116 0.826834 0.604553 Si\n0.683202 0.743325 0.968621 Si\n0.325454 0.943464 0.917093 Si\n0.940816 0.328727 0.663787 Si\n0.241369 0.297625 0.613766 Si\n0.802080 0.261814 0.108483 Si\n0.574667 0.995090 0.968182 Si\n0.251010 0.886557 0.738226 Si\n0.078110 0.630057 0.886912 Si\n0.606665 0.139332 0.404316 Si\n0.719102 0.055819 0.777076 Si\n0.513371 0.837438 0.053179 Si\n0.981077 0.739508 0.695917 Si\n0.482458 0.863789 0.673426 Si\n0.002952 0.623016 0.210829 Si\n0.341120 0.893776 0.123591 Si\n0.482932 0.671041 0.751890 Si\n0.857438 0.647983 0.570952 Si\n0.712747 0.425674 0.910393 Si\n0.443606 0.747763 0.405660 Si\n0.676109 0.279960 0.792277 Si\n0.259152 0.066650 0.626666 Si\n0.641455 0.666198 0.518025 Si\n0.090559 0.858868 0.131986 Si\n0.434251 0.113291 0.434877 Si\n0.999858 0.455639 0.346056 Si\n0.079129 0.057842 0.136747 Si\n0.761096 0.759124 0.803888 Si\n0.068496 0.363928 0.047346 Si\n0.053786 0.005218 0.675239 Si\n0.033578 0.978537 0.347379 Si\n0.125750 0.189587 0.985467 Si\n0.874326 0.163285 0.612230 Si\n0.369930 0.645217 0.551661 Si\n0.431120 0.948756 0.353060 Si\n0.120695 0.188102 0.687200 Si\n0.558502 0.912841 0.234312 Si\n0.641905 0.476209 0.439397 Si\n0.327709 0.455499 0.661403 Si\n0.654653 0.065357 0.236976 Si\n0.737916 0.371530 0.633282 Si\n0.417600 0.152075 0.617216 Si\n0.843302 0.836871 0.453888 Si\n0.798656 0.139914 0.961023 Si\n0.695571 0.743923 0.344402 Si\n0.726800 0.961373 0.529744 Si\n0.845500 0.220174 0.409478 Si\n0.200170 0.357708 0.408747 Si\n0.687924 0.576570 0.262666 Si\n0.530553 0.408443 0.160069 Si\n0.380118 0.698510 0.222478 Si\n0.957109 0.637289 0.006801 Si\n0.633894 0.536183 0.700309 Si\n0.223776 0.612540 0.229622 Si\n0.572115 0.355001 0.993067 Si\n0.967545 0.120816 0.906210 Si\n0.099575 0.458973 0.821211 Si\n0.385013 0.448305 0.865759 Si\n0.940560 0.391805 0.848176 Si\n0.497314 0.312677 0.650895 Si\n0.167072 0.080044 0.429348 Si\n0.219615 0.483070 0.089784 Si\n0.382214 0.342684 0.215084 Si\n0.584882 0.595620 0.955333 Si\n0.775494 0.956722 0.036308 Si\n0.545008 0.163432 0.042962 Si\n0.264377 0.646975 0.973754 Si\n0.958848 0.483874 0.523665 Si\n0.998388 0.241444 0.169179 Si\n0.815663 0.869394 0.244150 Si\n0.818014 0.578786 0.754524 Si\n0.481546 0.478749 0.508352 Si\n0.301073 0.676574 0.788891 Si\n0.297527 0.878480 0.549334 Si\n0.022611 0.885068 0.534464 Si\n0.840454 0.101247 0.275472 Si\n0.925220 0.840641 0.990185 Si\n0.508996 0.612586 0.120998 Si\n0.249463 0.147787 0.872939 Si\n0.819458 0.433190 0.209203 Si\n0.846030 0.904732 0.730462 Si\n0.021178 0.790000 0.291877 Si\n0.795420 0.696409 0.170235 Si\n0.246530 0.200929 0.316326 Si\n0.190554 0.835421 0.988437 Si\n0.273080 0.352938 0.953603 Si\n0.340562 0.441274 0.361222 Si\n0.221949 0.828320 0.350267 Si\n0.014661 0.942556 0.854522 Si\n0.384353 0.253169 0.815335 Si\n0.674932 0.197496 0.601757 Si\n0.010172 0.250603 0.364868 Si\n",
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},
{
"id": "mp-1195428",
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"structure_string": "Sr4 V8 H32 O40\n1.0\n3.636900 10.172369 0.000000\n-3.636900 10.172369 0.000000\n0.000000 8.044169 12.429060\nSr V H O\n4 8 32 40\ndirect\n0.282091 0.317961 0.960577 Sr\n0.682039 0.717909 0.539423 Sr\n0.717909 0.682039 0.039423 Sr\n0.317961 0.282091 0.460577 Sr\n0.064253 0.082416 0.132775 V\n0.917584 0.935747 0.367225 V\n0.935747 0.917584 0.867225 V\n0.082416 0.064253 0.632775 V\n0.058083 0.091065 0.382917 V\n0.908935 0.941917 0.117083 V\n0.941917 0.908935 0.617083 V\n0.091065 0.058083 0.882917 V\n0.270022 0.594111 0.731171 H\n0.405889 0.729978 0.768829 H\n0.729978 0.405889 0.268829 H\n0.594111 0.270022 0.231171 H\n0.500915 0.407024 0.713766 H\n0.592976 0.499085 0.786234 H\n0.499085 0.592976 0.286234 H\n0.407024 0.500915 0.213766 H\n0.965555 0.441858 0.216933 H\n0.558142 0.034445 0.283067 H\n0.034445 0.558142 0.783067 H\n0.441858 0.965555 0.716933 H\n0.995723 0.587867 0.149357 H\n0.412133 0.004277 0.350643 H\n0.004277 0.412133 0.850643 H\n0.587867 0.995723 0.649357 H\n0.527829 0.661477 0.951512 H\n0.338523 0.472171 0.548488 H\n0.472171 0.338523 0.048488 H\n0.661477 0.527829 0.451512 H\n0.732487 0.440662 0.969076 H\n0.559338 0.267513 0.530924 H\n0.267513 0.559338 0.030924 H\n0.440662 0.732487 0.469076 H\n0.585412 0.009597 0.817661 H\n0.990403 0.414588 0.682339 H\n0.414588 0.990403 0.182339 H\n0.009597 0.585412 0.317661 H\n0.436440 0.980848 0.880045 H\n0.019152 0.563560 0.619955 H\n0.563560 0.019152 0.119955 H\n0.980848 0.436440 0.380045 H\n0.006053 0.078130 0.029690 O\n0.921870 0.993947 0.470310 O\n0.993947 0.921870 0.970310 O\n0.078130 0.006053 0.529690 O\n0.985090 0.102932 0.280623 O\n0.897068 0.014910 0.219377 O\n0.014910 0.897068 0.719377 O\n0.102932 0.985090 0.780623 O\n0.013463 0.295448 0.069340 O\n0.704552 0.986537 0.430660 O\n0.986537 0.704552 0.930660 O\n0.295448 0.013463 0.569340 O\n0.310013 0.892848 0.115063 O\n0.107152 0.689987 0.384937 O\n0.689987 0.107152 0.884937 O\n0.892848 0.310013 0.615063 O\n0.931091 0.333945 0.358686 O\n0.666055 0.068909 0.141314 O\n0.068909 0.666055 0.641314 O\n0.333945 0.931091 0.858686 O\n0.301959 0.960468 0.325863 O\n0.039532 0.698041 0.174137 O\n0.698041 0.039532 0.674137 O\n0.960468 0.301959 0.825863 O\n0.374255 0.455356 0.764078 O\n0.544644 0.625745 0.735922 O\n0.625745 0.544644 0.235922 O\n0.455356 0.374255 0.264078 O\n0.985721 0.509481 0.142281 O\n0.490519 0.014279 0.357719 O\n0.014279 0.490519 0.857719 O\n0.509482 0.985721 0.642281 O\n0.619222 0.557354 0.001738 O\n0.442646 0.380778 0.498262 O\n0.380778 0.442646 0.998262 O\n0.557354 0.619222 0.501738 O\n0.509099 0.994875 0.890465 O\n0.005125 0.490901 0.609535 O\n0.490901 0.005125 0.109535 O\n0.994875 0.509099 0.390465 O\n",
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"formula_full": "Sr4 V8 H32 O40",
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},
{
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{
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"formula_full": "Na4 Li2 Al2 F12",
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{
"id": "mp-640095",
"created_at": "2022-09-04T14:42:26.210839Z",
"structure_string": "La12 Co4\n1.0\n6.535868 0.000000 0.000000\n0.000000 7.058111 0.000000\n0.000000 0.000000 10.044587\nLa Co\n12 4\ndirect\n0.827403 0.665800 0.071720 La\n0.672597 0.165800 0.071720 La\n0.172597 0.334200 0.928280 La\n0.327403 0.834200 0.571720 La\n0.854590 0.949026 0.750000 La\n0.145410 0.050974 0.250000 La\n0.172597 0.334200 0.571720 La\n0.672597 0.165800 0.428280 La\n0.327403 0.834200 0.928280 La\n0.827403 0.665800 0.428280 La\n0.354590 0.550974 0.250000 La\n0.645410 0.449026 0.750000 La\n0.562159 0.881472 0.250000 Co\n0.437841 0.118528 0.750000 Co\n0.062159 0.618528 0.750000 Co\n0.937841 0.381472 0.250000 Co\n",
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{
"id": "mp-1224222",
"created_at": "2022-09-04T14:46:30.802774Z",
"structure_string": "Hf1 Zn2 Ga1\n1.0\n9.238480 -1.494831 0.000000\n9.238480 1.494831 0.000000\n8.996610 0.000000 2.577800\nHf Zn Ga\n1 2 1\ndirect\n0.750510 0.750510 0.750510 Hf\n0.504529 0.504529 0.504529 Zn\n0.248379 0.248379 0.248379 Zn\n0.996582 0.996582 0.996582 Ga\n",
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}