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{
"id": "mp-1206372",
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"structure_string": "La1 Mg2 Ag1\n1.0\n0.000000 3.639719 3.639719\n3.639719 0.000000 3.639719\n3.639719 3.639719 0.000000\nLa Mg Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ag\n",
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{
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{
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{
"id": "mp-1211897",
"created_at": "2022-09-04T14:39:35.941609Z",
"structure_string": "K12 Dy4 Cl24\n1.0\n0.000000 -7.801798 0.000000\n-12.549737 0.000000 4.209105\n0.053621 0.000000 -12.750536\nK Dy Cl\n12 4 24\ndirect\n0.434554 0.685387 0.733389 K\n0.565446 0.314613 0.266611 K\n0.934554 0.314613 0.766611 K\n0.065446 0.685387 0.233389 K\n0.966893 0.902172 0.641753 K\n0.033107 0.097828 0.358247 K\n0.466893 0.097828 0.858247 K\n0.533107 0.902172 0.141753 K\n0.934780 0.679403 0.887692 K\n0.065220 0.320597 0.112308 K\n0.434780 0.320597 0.612308 K\n0.565220 0.679403 0.387692 K\n0.000000 0.500000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.498524 0.880811 0.629846 Cl\n0.501476 0.119189 0.370154 Cl\n0.998524 0.119189 0.870154 Cl\n0.001476 0.880811 0.129846 Cl\n0.290821 0.654376 0.995066 Cl\n0.709179 0.345624 0.004934 Cl\n0.790821 0.345624 0.504934 Cl\n0.209179 0.654376 0.495066 Cl\n0.784747 0.652421 0.606621 Cl\n0.215253 0.347579 0.393379 Cl\n0.284747 0.347579 0.893379 Cl\n0.715253 0.652421 0.106621 Cl\n0.642224 0.500580 0.809291 Cl\n0.357776 0.499420 0.190709 Cl\n0.142224 0.499420 0.690709 Cl\n0.857776 0.500580 0.309291 Cl\n0.179491 0.861135 0.845706 Cl\n0.820509 0.138865 0.154294 Cl\n0.679491 0.138865 0.654294 Cl\n0.320509 0.861135 0.345706 Cl\n0.716137 0.898659 0.905833 Cl\n0.283863 0.101341 0.094167 Cl\n0.216137 0.101341 0.594167 Cl\n0.783863 0.898659 0.405833 Cl\n",
"nsites": 40,
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"elements": [
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"volume": 1246.6506832588782,
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"formula_full": "K12 Dy4 Cl24",
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"spacegroup": 14
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{
"id": "mp-1112669",
"created_at": "2022-09-04T14:39:36.056436Z",
"structure_string": "Cs2 Li1 Tb1 Cl6\n1.0\n0.000000 5.323155 5.323155\n5.323155 0.000000 5.323155\n5.323155 5.323155 0.000000\nCs Li Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.750059 0.249941 0.249941 Cl\n0.249941 0.249941 0.750059 Cl\n0.249941 0.750059 0.750059 Cl\n0.249941 0.750059 0.249941 Cl\n0.750059 0.249941 0.750059 Cl\n0.750059 0.750059 0.249941 Cl\n",
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"density_atomic": 0.033148407403877686,
"volume": 301.6736182272879,
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"formula_full": "Cs2 Li1 Tb1 Cl6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:24.071000Z",
"spacegroup": 225
},
{
"id": "mp-1027292",
"created_at": "2022-09-04T14:39:05.298646Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.610094 -2.788764 0.000000\n1.610094 2.788764 0.000000\n0.000000 0.000000 36.337649\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093923 Mo\n0.000000 0.000000 0.469671 Mo\n0.333333 0.666667 0.281798 W\n0.333333 0.666667 0.657553 W\n0.333333 0.666667 0.422591 Se\n0.333333 0.666667 0.516713 Se\n0.000000 0.000000 0.324754 S\n0.000000 0.000000 0.700534 S\n0.333333 0.666667 0.051086 S\n0.333333 0.666667 0.136749 S\n0.000000 0.000000 0.238808 S\n0.000000 0.000000 0.614568 S\n",
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{
"id": "mp-569875",
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"structure_string": "Sc1 B1 Rh3\n1.0\n4.130425 0.000000 0.000000\n0.000000 4.130425 0.000000\n0.000000 0.000000 4.130425\nSc B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
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{
"id": "mp-1221872",
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"structure_string": "Mn2 Ga1 Rh1\n1.0\n0.000000 2.989657 2.989657\n2.989657 0.000000 2.989657\n2.989657 2.989657 0.000000\nMn Ga Rh\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Rh\n",
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{
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"structure_string": "Sr2 Ga8 O14\n1.0\n4.659598 6.825281 0.000000\n-4.659598 6.825281 0.000000\n0.000000 1.541169 5.567032\nSr Ga O\n2 8 14\ndirect\n0.310955 0.689045 0.750000 Sr\n0.689045 0.310955 0.250000 Sr\n0.755670 0.581072 0.699896 Ga\n0.418928 0.244330 0.800104 Ga\n0.244330 0.418928 0.300104 Ga\n0.581072 0.755670 0.199896 Ga\n0.057352 0.181392 0.741332 Ga\n0.818608 0.942648 0.758668 Ga\n0.181392 0.057352 0.241332 Ga\n0.942648 0.818608 0.258668 Ga\n0.033852 0.966148 0.750000 O\n0.966148 0.033852 0.250000 O\n0.875401 0.363997 0.853525 O\n0.636003 0.124600 0.646475 O\n0.124599 0.636003 0.146475 O\n0.363997 0.875401 0.353525 O\n0.335649 0.431211 0.558586 O\n0.568789 0.664351 0.941414 O\n0.749591 0.873040 0.093127 O\n0.126960 0.250409 0.406873 O\n0.250409 0.126960 0.906873 O\n0.873040 0.749591 0.593127 O\n0.431211 0.335649 0.058586 O\n0.664351 0.568789 0.441414 O\n",
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{
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"created_at": "2022-09-04T14:39:22.221877Z",
"structure_string": "Er2 Mg1 Tl2 W4 O16\n1.0\n4.250396 5.213514 -3.515627\n4.482728 -5.439373 -3.566438\n0.150105 -0.038465 -7.506801\nEr Mg Tl W O\n2 1 2 4 16\ndirect\n0.232279 0.792689 0.738016 Er\n0.765106 0.209530 0.249515 Er\n0.009555 0.521352 0.609175 Mg\n0.756312 0.146327 0.780203 Tl\n0.253903 0.868300 0.173634 Tl\n0.309899 0.313349 0.697363 W\n0.708344 0.679855 0.302434 W\n0.678889 0.695897 0.808730 W\n0.300147 0.311527 0.204583 W\n0.377669 0.249709 0.950792 O\n0.623412 0.746642 0.071988 O\n0.772115 0.607599 0.559846 O\n0.223094 0.392558 0.445046 O\n0.642531 0.936944 0.623269 O\n0.353013 0.077074 0.382467 O\n0.027767 0.334393 0.887514 O\n0.965391 0.671806 0.106317 O\n0.397620 0.613359 0.555571 O\n0.616108 0.381053 0.445133 O\n0.358927 0.594624 0.969028 O\n0.619993 0.408528 0.044725 O\n0.251897 0.049398 0.791946 O\n0.742615 0.938888 0.226306 O\n0.975847 0.733026 0.696940 O\n0.029235 0.242241 0.304461 O\n",
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{
"id": "mp-768397",
"created_at": "2022-09-04T14:39:41.238707Z",
"structure_string": "Li24 Ti5 Cr7 O36\n1.0\n5.069727 0.000000 0.000000\n-0.851179 9.752148 0.000000\n-2.521144 -1.899880 12.979256\nLi Ti Cr O\n24 5 7 36\ndirect\n0.170805 0.000153 0.831644 Li\n0.045456 0.999776 0.613902 Li\n0.997830 0.751282 0.249776 Li\n0.334246 0.750337 0.917665 Li\n0.048931 0.499026 0.112470 Li\n0.379848 0.500231 0.778998 Li\n0.170777 0.499358 0.333680 Li\n0.500296 0.500639 0.999735 Li\n0.283963 0.500821 0.554667 Li\n0.333172 0.250024 0.417478 Li\n0.508146 0.999717 0.498236 Li\n0.280653 0.999016 0.052621 Li\n0.614363 0.998395 0.719035 Li\n0.382698 0.998438 0.280212 Li\n0.719914 0.001753 0.948254 Li\n0.665517 0.749563 0.582930 Li\n0.709552 0.499297 0.445873 Li\n0.838984 0.500192 0.664686 Li\n0.623037 0.502034 0.222361 Li\n0.949117 0.499065 0.887151 Li\n0.666106 0.250275 0.082352 Li\n0.828425 0.999629 0.167644 Li\n0.000335 0.250065 0.750165 Li\n0.949740 0.000762 0.387733 Li\n0.107757 0.746720 0.472590 Ti\n0.221684 0.248430 0.191846 Ti\n0.444221 0.248915 0.640584 Ti\n0.778268 0.749580 0.806212 Ti\n0.777336 0.251327 0.306410 Ti\n0.110020 0.250314 0.968274 Cr\n0.225676 0.750853 0.695325 Cr\n0.559417 0.250916 0.864248 Cr\n0.446153 0.751575 0.134950 Cr\n0.550252 0.749498 0.358465 Cr\n0.889434 0.249927 0.527495 Cr\n0.893872 0.750826 0.030864 Cr\n0.000930 0.862580 0.931166 O\n0.073961 0.635083 0.784863 O\n0.004085 0.363180 0.430114 O\n0.141830 0.362329 0.643958 O\n0.258121 0.364876 0.883369 O\n0.332968 0.863028 0.597654 O\n0.068987 0.133600 0.284636 O\n0.183063 0.137442 0.522793 O\n0.409077 0.136069 0.949081 O\n0.135605 0.862129 0.141213 O\n0.270248 0.864511 0.380787 O\n0.472791 0.862601 0.810424 O\n0.335094 0.137311 0.739603 O\n0.197513 0.637190 0.026637 O\n0.399387 0.633259 0.451960 O\n0.521026 0.636837 0.690100 O\n0.337144 0.640234 0.238575 O\n0.667826 0.637162 0.906384 O\n0.332833 0.362238 0.093286 O\n0.666836 0.363117 0.764121 O\n0.476694 0.363866 0.310110 O\n0.603070 0.363942 0.547717 O\n0.802970 0.362623 0.974590 O\n0.664850 0.862107 0.258677 O\n0.522774 0.135763 0.189354 O\n0.737920 0.134224 0.619248 O\n0.864913 0.138037 0.859237 O\n0.592283 0.865370 0.049660 O\n0.806255 0.861795 0.474558 O\n0.929975 0.865730 0.715143 O\n0.663737 0.137622 0.406128 O\n0.742887 0.636021 0.116064 O\n0.852105 0.637567 0.355441 O\n0.997478 0.637643 0.572983 O\n0.929881 0.366802 0.215021 O\n0.996888 0.137385 0.068811 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.482712195721709,
"density_atomic": 0.11220128759117232,
"volume": 641.7038658446265,
"volume_molar": 5.3672652866006905,
"formula_full": "Li24 Ti5 Cr7 O36",
"formula_reduced": "Li24Ti5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -514.78018073,
"energy_per_atom": -7.149724732361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.05518073,
"band_gap": 1.2071999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.065000Z",
"spacegroup": 1
},
{
"id": "mp-1202008",
"created_at": "2022-09-04T14:39:40.723249Z",
"structure_string": "Cu2 Ag4 N8 O24\n1.0\n7.735578 0.000000 0.000000\n0.582095 8.346425 0.000000\n0.485232 3.596936 7.962937\nCu Ag N O\n2 4 8 24\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.930653 0.768415 0.001316 Ag\n0.069347 0.231585 0.998684 Ag\n0.544225 0.278722 0.538337 Ag\n0.455775 0.721278 0.461663 Ag\n0.720978 0.358261 0.822220 N\n0.279022 0.641739 0.177780 N\n0.591420 0.842361 0.791100 N\n0.408580 0.157639 0.208900 N\n0.197946 0.089973 0.705307 N\n0.802054 0.910027 0.294693 N\n0.894259 0.362151 0.316274 N\n0.105741 0.637849 0.683726 N\n0.716431 0.367760 0.966809 O\n0.283569 0.632240 0.033191 O\n0.590954 0.419136 0.730193 O\n0.409046 0.580864 0.269807 O\n0.852504 0.288670 0.781266 O\n0.147496 0.711330 0.218734 O\n0.640771 0.710711 0.931429 O\n0.359229 0.289289 0.068571 O\n0.672817 0.979100 0.745933 O\n0.327183 0.020900 0.254067 O\n0.469926 0.823094 0.714108 O\n0.530074 0.176906 0.285892 O\n0.064222 0.996101 0.721074 O\n0.935778 0.003899 0.278926 O\n0.256796 0.175514 0.558425 O\n0.743204 0.824486 0.441575 O\n0.259834 0.090401 0.833192 O\n0.740166 0.909599 0.166808 O\n0.849914 0.220769 0.448542 O\n0.150086 0.779231 0.551458 O\n0.030594 0.356368 0.235325 O\n0.969406 0.643632 0.764675 O\n0.794460 0.495908 0.280045 O\n0.205540 0.504092 0.719955 O\n",
"nsites": 38,
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"elements": [
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"Ag",
"N",
"O"
],
"chemical_system": "Ag-Cu-N-O",
"density": 3.406214294183453,
"density_atomic": 0.07391235704820495,
"volume": 514.1224217111187,
"volume_molar": 8.147677872148519,
"formula_full": "Cu2 Ag4 N8 O24",
"formula_reduced": "CuAg2(NO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -233.38549617,
"energy_per_atom": -6.141723583421053,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:24.064000Z",
"spacegroup": 2
}
]
}