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{
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{
"id": "mp-1185374",
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{
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{
"id": "mp-682364",
"created_at": "2022-09-04T14:40:15.762791Z",
"structure_string": "Rb2 Zn2 B2 P4 O16\n1.0\n7.546809 0.000000 0.000000\n-1.838338 7.536150 0.000000\n-1.608928 -4.318065 6.490317\nRb Zn B P O\n2 2 2 4 16\ndirect\n0.275003 0.244697 0.416920 Rb\n0.724997 0.755303 0.583080 Rb\n0.198429 0.553231 0.741083 Zn\n0.801571 0.446769 0.258917 Zn\n0.297733 0.004268 0.069314 B\n0.702267 0.995732 0.930686 B\n0.034753 0.834520 0.275396 P\n0.449688 0.697188 0.081421 P\n0.550312 0.302812 0.918579 P\n0.965247 0.165480 0.724604 P\n0.199806 0.982336 0.203389 O\n0.261907 0.604870 0.975683 O\n0.084405 0.800545 0.495715 O\n0.981432 0.351627 0.749634 O\n0.800194 0.017664 0.796611 O\n0.447135 0.167691 0.077770 O\n0.595788 0.177840 0.837277 O\n0.162025 0.048441 0.856495 O\n0.837975 0.951559 0.143505 O\n0.409292 0.460495 0.724405 O\n0.915595 0.199455 0.504285 O\n0.018568 0.648373 0.250366 O\n0.552865 0.832309 0.922230 O\n0.590708 0.539505 0.275595 O\n0.404212 0.822160 0.162723 O\n0.738093 0.395130 0.024317 O\n",
"nsites": 26,
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"formula_full": "Rb2 Zn2 B2 P4 O16",
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"energy": -75.65606226999999,
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},
{
"id": "mp-1183300",
"created_at": "2022-09-04T14:48:11.518016Z",
"structure_string": "Ba3 Se1\n1.0\n5.456997 0.000000 0.000000\n0.000000 5.456997 0.000000\n0.000000 0.000000 5.456997\nBa Se\n3 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Se\n",
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},
{
"id": "mp-1112882",
"created_at": "2022-09-04T14:43:50.054764Z",
"structure_string": "Cs2 Cu1 Sb1 I6\n1.0\n0.000000 5.930141 5.930141\n5.930141 0.000000 5.930141\n5.930141 5.930141 0.000000\nCs Cu Sb I\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 Cu\n0.000000 0.000000 0.000000 Sb\n0.741968 0.258032 0.258032 I\n0.258032 0.258032 0.741968 I\n0.258032 0.741968 0.741968 I\n0.258032 0.741968 0.258032 I\n0.741968 0.258032 0.741968 I\n0.741968 0.741968 0.258032 I\n",
"nsites": 10,
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"density_atomic": 0.02397590148310374,
"volume": 417.0854642127715,
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"formula_full": "Cs2 Cu1 Sb1 I6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:19.413000Z",
"spacegroup": 225
},
{
"id": "mp-1061530",
"created_at": "2022-09-04T14:39:12.704043Z",
"structure_string": "Rb1 Se1\n1.0\n0.000000 3.536012 3.536012\n3.536012 0.000000 3.536012\n3.536012 3.536012 0.000000\nRb Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
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"formula_full": "Rb1 Se1",
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"energy": -5.818438759999999,
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},
{
"id": "mp-1206713",
"created_at": "2022-09-04T14:46:16.397424Z",
"structure_string": "Al2 Zn1\n1.0\n1.414128 -2.449341 0.000000\n1.414128 2.449341 0.000000\n0.000000 0.000000 6.935786\nAl Zn\n2 1\ndirect\n0.333333 0.666667 0.331174 Al\n0.666667 0.333333 0.668826 Al\n0.000000 0.000000 0.000000 Zn\n",
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{
"id": "mp-1334067",
"created_at": "2022-09-04T14:39:17.219723Z",
"structure_string": "Li20 La12 Nb8 O48\n1.0\n11.140701 0.000000 0.000000\n-3.680280 10.521353 0.000000\n-3.661663 -5.279802 9.125888\nLi La Nb O\n20 12 8 48\ndirect\n0.110013 0.049869 0.699612 Li\n0.041109 0.795456 0.387825 Li\n0.692678 0.445755 0.107454 Li\n0.451549 0.055908 0.252340 Li\n0.925326 0.744923 0.963670 Li\n0.284967 0.754564 0.322987 Li\n0.439894 0.394181 0.809055 Li\n0.616718 0.325966 0.921074 Li\n0.755559 0.174471 0.211230 Li\n0.249334 0.449815 0.440693 Li\n0.388634 0.673368 0.088244 Li\n0.237571 0.825772 0.779524 Li\n0.696921 0.252975 0.696081 Li\n0.090994 0.264757 0.018545 Li\n0.809489 0.699131 0.251691 Li\n0.321896 0.578578 0.890820 Li\n0.534296 0.922644 0.753813 Li\n0.958565 0.207712 0.611361 Li\n0.786825 0.101448 0.466115 Li\n0.890622 0.977746 0.282093 Li\n0.374800 0.250581 0.374909 La\n0.251176 0.124332 0.127206 La\n0.250879 0.616382 0.629012 La\n0.130004 0.749828 0.119999 La\n0.884727 0.634549 0.738938 La\n0.376033 0.129056 0.749922 La\n0.615920 0.855526 0.252127 La\n0.118593 0.369768 0.250879 La\n0.882587 0.252573 0.873365 La\n0.748240 0.375399 0.377562 La\n0.746241 0.872166 0.876906 La\n0.636294 0.742355 0.613147 La\n0.004350 0.001205 0.501254 Nb\n0.004725 0.004992 0.994621 Nb\n0.502936 0.502809 0.003036 Nb\n0.992396 0.498818 0.500715 Nb\n0.504458 0.004285 0.997667 Nb\n0.496874 0.491203 0.501832 Nb\n0.995508 0.498847 0.002247 Nb\n0.494100 0.993392 0.499532 Nb\n0.324846 0.299651 0.576786 O\n0.075937 0.671720 0.808682 O\n0.327345 0.021614 0.598187 O\n0.092775 0.420503 0.885574 O\n0.203771 0.034373 0.376508 O\n0.596315 0.471712 0.327697 O\n0.093913 0.674626 0.514369 O\n0.019195 0.906231 0.177100 O\n0.075552 0.400662 0.611727 O\n0.486344 0.307187 0.112492 O\n0.577283 0.188199 0.321895 O\n0.202308 0.173960 0.921336 O\n0.707308 0.618723 0.968108 O\n0.412938 0.877641 0.411470 O\n0.300257 0.917729 0.175621 O\n0.614196 0.518450 0.807661 O\n0.116403 0.917666 0.900882 O\n0.178443 0.582530 0.301718 O\n0.403212 0.606774 0.423135 O\n0.972347 0.888817 0.701885 O\n0.480562 0.180390 0.906826 O\n0.822865 0.406139 0.979755 O\n0.616176 0.090729 0.083298 O\n0.114432 0.200647 0.479064 O\n0.386332 0.914343 0.913077 O\n0.172195 0.587489 0.029631 O\n0.892799 0.804363 0.522137 O\n0.022013 0.117424 0.302416 O\n0.575380 0.375637 0.598434 O\n0.521781 0.827215 0.089776 O\n0.375551 0.472705 0.199862 O\n0.824528 0.412527 0.706156 O\n0.892747 0.089430 0.090816 O\n0.701019 0.086882 0.822422 O\n0.811047 0.824949 0.078416 O\n0.303798 0.385802 0.016789 O\n0.599097 0.109262 0.577418 O\n0.921834 0.594458 0.375349 O\n0.412614 0.798266 0.679525 O\n0.516172 0.696629 0.890537 O\n0.970154 0.085847 0.826078 O\n0.900134 0.318396 0.482877 O\n0.905746 0.585310 0.117166 O\n0.421596 0.532317 0.672352 O\n0.797923 0.971245 0.616358 O\n0.680874 0.977237 0.401360 O\n0.910032 0.323642 0.204205 O\n0.672309 0.702148 0.405464 O\n",
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"formula_full": "Li20 La12 Nb8 O48",
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{
"id": "mp-1184238",
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"structure_string": "Er1 Mg1 Tl2\n1.0\n0.000000 3.724577 3.724577\n3.724577 0.000000 3.724577\n3.724577 3.724577 0.000000\nEr Mg Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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{
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"structure_string": "Cs3 Sb2 I9\n1.0\n4.343588 -7.523315 0.000000\n4.343588 7.523315 0.000000\n0.000000 0.000000 10.603460\nCs Sb I\n3 2 9\ndirect\n0.000000 0.000000 0.000000 Cs\n0.666667 0.333333 0.674296 Cs\n0.333333 0.666667 0.325704 Cs\n0.666667 0.333333 0.184634 Sb\n0.333333 0.666667 0.815366 Sb\n0.500000 0.500000 0.000000 I\n0.500000 0.000000 0.000000 I\n0.000000 0.500000 0.000000 I\n0.171396 0.828604 0.664433 I\n0.171396 0.342792 0.664433 I\n0.657208 0.828604 0.664433 I\n0.342792 0.171396 0.335567 I\n0.828604 0.657208 0.335567 I\n0.828604 0.171396 0.335567 I\n",
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{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.035000Z",
"spacegroup": 11
},
{
"id": "mp-29584",
"created_at": "2022-09-04T14:47:40.223391Z",
"structure_string": "K4 Be1 As2\n1.0\n8.849776 -2.859787 0.000000\n8.849776 2.859787 0.000000\n7.925641 0.000000 4.866325\nK Be As\n4 1 2\ndirect\n0.623878 0.623878 0.623878 K\n0.376122 0.376122 0.376122 K\n0.208543 0.208543 0.208543 K\n0.791457 0.791457 0.791457 K\n0.000000 0.000000 0.000000 Be\n0.919867 0.919867 0.919867 As\n0.080133 0.080133 0.080133 As\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Be",
"As"
],
"chemical_system": "As-Be-K",
"density": 2.1252262307183187,
"density_atomic": 0.028418488045275227,
"volume": 246.31852295758569,
"volume_molar": 21.19092595779818,
"formula_full": "K4 Be1 As2",
"formula_reduced": "K4BeAs2",
"formula_anonymous": "AB2C4",
"energy": -20.35998688,
"energy_per_atom": -2.9085695542857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.35998688,
"band_gap": 0.8851000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.989000Z",
"spacegroup": 166
}
]
}