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{
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"results": [
{
"id": "mp-1031043",
"created_at": "2022-09-04T14:40:06.083576Z",
"structure_string": "Rb1 Li1 Mg6 O7\n1.0\n8.532376 -0.000000 0.000000\n0.000000 4.500030 0.000000\n0.000000 0.000000 4.500030\nRb Li Mg O\n1 1 6 7\ndirect\n0.079936 0.500000 0.500000 Rb\n0.987676 0.000000 -0.000000 Li\n0.493182 -0.000000 -0.000000 Mg\n0.518395 0.500000 0.500000 Mg\n0.235053 -0.000000 0.500000 Mg\n0.771564 0.000000 0.500000 Mg\n0.235053 0.500000 0.000000 Mg\n0.771564 0.500000 0.000000 Mg\n0.248580 -0.000000 -0.000000 O\n0.730495 -0.000000 -0.000000 O\n0.740345 0.500000 0.500000 O\n0.000497 0.000000 0.500000 O\n0.468582 -0.000000 0.500000 O\n0.000497 0.500000 -0.000000 O\n0.468582 0.500000 0.000000 O\n",
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"formula_full": "Rb1 Li1 Mg6 O7",
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"spacegroup": 99
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{
"id": "mp-560911",
"created_at": "2022-09-04T14:40:01.099495Z",
"structure_string": "Mn12 B28 Br4 O52\n1.0\n8.785226 0.000000 0.000000\n0.000000 8.805237 0.000000\n0.000000 0.000000 12.454520\nMn B Br O\n12 28 4 52\ndirect\n0.747842 0.240231 0.231329 Mn\n0.029846 0.988794 0.009392 Mn\n0.529449 0.012216 0.505378 Mn\n0.529449 0.487784 0.005378 Mn\n0.970154 0.011206 0.509392 Mn\n0.747842 0.259769 0.731329 Mn\n0.252158 0.740231 0.231329 Mn\n0.970154 0.488794 0.009392 Mn\n0.029846 0.511206 0.509392 Mn\n0.252158 0.759769 0.731329 Mn\n0.470551 0.512216 0.505378 Mn\n0.470551 0.987784 0.005378 Mn\n0.902413 0.744424 0.675636 B\n0.495863 0.501050 0.754465 B\n0.249337 0.044967 0.356059 B\n0.996880 0.000366 0.756191 B\n0.996880 0.499634 0.256191 B\n0.246832 0.242537 0.502191 B\n0.753168 0.742537 0.502191 B\n0.249337 0.455033 0.856059 B\n0.400849 0.255136 0.174956 B\n0.750007 0.594432 0.826274 B\n0.249993 0.094432 0.826274 B\n0.750007 0.905568 0.326274 B\n0.097587 0.244424 0.675636 B\n0.504137 0.001050 0.754465 B\n0.003120 0.500367 0.756191 B\n0.902413 0.755576 0.175636 B\n0.097587 0.255576 0.175636 B\n0.753168 0.757463 0.002191 B\n0.246832 0.257463 0.002191 B\n0.599151 0.744864 0.674956 B\n0.750663 0.955033 0.856059 B\n0.495863 0.998950 0.254465 B\n0.750663 0.544967 0.356059 B\n0.003120 0.999633 0.256191 B\n0.504137 0.498950 0.254465 B\n0.249993 0.405568 0.326274 B\n0.400849 0.244864 0.674956 B\n0.599151 0.755136 0.174956 B\n0.749403 0.239021 0.510403 Br\n0.250597 0.760979 0.010403 Br\n0.749403 0.260979 0.010403 Br\n0.250597 0.739021 0.510403 Br\n0.158387 0.530135 0.280430 O\n0.056178 0.094476 0.165516 O\n0.976194 0.161842 0.729910 O\n0.536214 0.591371 0.659233 O\n0.487623 0.662107 0.232373 O\n0.875131 0.821315 0.068892 O\n0.406251 0.454949 0.344839 O\n0.976194 0.338158 0.229910 O\n0.332837 0.538343 0.782646 O\n0.676934 0.882700 0.939700 O\n0.463786 0.408629 0.159233 O\n0.023806 0.661842 0.729910 O\n0.124869 0.178685 0.568892 O\n0.092595 0.034805 0.356364 O\n0.907405 0.534805 0.356364 O\n0.362669 0.314018 0.571585 O\n0.593749 0.954949 0.344839 O\n0.158387 0.969865 0.780430 O\n0.512377 0.162107 0.232373 O\n0.182570 0.357441 0.428618 O\n0.667163 0.461657 0.282646 O\n0.512377 0.337893 0.732373 O\n0.406251 0.045051 0.844839 O\n0.023806 0.838158 0.229910 O\n0.841613 0.469865 0.780430 O\n0.463786 0.091371 0.659233 O\n0.536214 0.908629 0.159233 O\n0.907405 0.965195 0.856364 O\n0.332837 0.961657 0.282646 O\n0.092595 0.465195 0.856364 O\n0.875131 0.678685 0.568892 O\n0.750178 0.773327 0.242001 O\n0.817430 0.857441 0.428618 O\n0.817430 0.642559 0.928618 O\n0.182570 0.142559 0.928618 O\n0.637331 0.814018 0.571585 O\n0.667163 0.038343 0.782646 O\n0.056178 0.405524 0.665516 O\n0.943822 0.594476 0.165516 O\n0.124869 0.321315 0.068892 O\n0.750178 0.726673 0.742001 O\n0.676934 0.617300 0.439700 O\n0.249822 0.226673 0.742001 O\n0.323066 0.117300 0.439700 O\n0.593749 0.545051 0.844839 O\n0.249822 0.273327 0.242001 O\n0.323066 0.382700 0.939700 O\n0.362669 0.185982 0.071585 O\n0.841613 0.030135 0.280430 O\n0.637331 0.685982 0.071585 O\n0.943822 0.905524 0.665516 O\n0.487623 0.837893 0.732373 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"B",
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"O"
],
"chemical_system": "B-Br-Mn-O",
"density": 3.642843431298324,
"density_atomic": 0.09964379294216552,
"volume": 963.4318121121661,
"volume_molar": 6.043668734584726,
"formula_full": "Mn12 B28 Br4 O52",
"formula_reduced": "Mn3B7BrO13",
"formula_anonymous": "AB3C7D13",
"energy": -814.5389787199999,
"energy_per_atom": -8.484781028333332,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:43.563000Z",
"spacegroup": 29
},
{
"id": "mp-1001034",
"created_at": "2022-09-04T14:40:05.983123Z",
"structure_string": "Mg2 In4 Se8\n1.0\n0.000000 5.729395 5.729395\n5.729395 0.000000 5.729395\n5.729395 5.729395 0.000000\nMg In Se\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.882189 0.882189 0.882189 Se\n0.353432 0.882189 0.882189 Se\n0.882189 0.353432 0.882189 Se\n0.882189 0.882189 0.353432 Se\n0.367811 0.896568 0.367811 Se\n0.367811 0.367811 0.896568 Se\n0.896568 0.367811 0.367811 Se\n0.367811 0.367811 0.367811 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"In",
"Se"
],
"chemical_system": "In-Mg-Se",
"density": 5.030727186345626,
"density_atomic": 0.03721960380613107,
"volume": 376.14586315649666,
"volume_molar": 16.180023815858007,
"formula_full": "Mg2 In4 Se8",
"formula_reduced": "Mg(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -55.80108993,
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"updated_at": "2021-11-28T01:34:47.024000Z",
"spacegroup": 227
},
{
"id": "mp-707543",
"created_at": "2022-09-04T14:39:58.963547Z",
"structure_string": "H24 C4 N24 O16\n1.0\n8.493947 0.000000 0.000000\n-3.552983 -8.745507 0.000000\n-3.638992 0.501785 -9.326117\nH C N O\n24 4 24 16\ndirect\n0.643831 0.010825 0.420270 H\n0.356169 0.989175 0.579730 H\n0.075814 0.727375 0.886016 H\n0.924186 0.272625 0.113984 H\n0.296392 0.758722 0.115060 H\n0.703608 0.241278 0.884940 H\n0.102496 0.211704 0.642304 H\n0.897504 0.788296 0.357696 H\n0.604528 0.861534 0.535758 H\n0.395472 0.138466 0.464242 H\n0.946777 0.181433 0.467207 H\n0.053223 0.818567 0.532793 H\n0.846678 0.653516 0.863685 H\n0.153322 0.346484 0.136315 H\n0.919187 0.569043 0.229216 H\n0.080813 0.430957 0.770784 H\n0.811222 0.906032 0.776482 H\n0.188778 0.093968 0.223518 H\n0.756373 0.567954 0.064812 H\n0.243627 0.432046 0.935188 H\n0.233751 0.679349 0.261009 H\n0.766249 0.320651 0.738991 H\n0.033141 0.039299 0.813830 H\n0.966859 0.960701 0.186170 H\n0.857643 0.032850 0.608851 C\n0.142357 0.967150 0.391149 C\n0.021673 0.663473 0.070637 C\n0.978327 0.336527 0.929363 C\n0.560512 0.184712 0.034380 N\n0.439488 0.815288 0.965620 N\n0.303559 0.485745 0.635348 N\n0.696441 0.514255 0.364652 N\n0.604051 0.155524 0.177180 N\n0.395949 0.844476 0.822820 N\n0.482926 0.550621 0.722863 N\n0.517074 0.449379 0.277137 N\n0.379207 0.152396 0.953268 N\n0.620793 0.847604 0.046732 N\n0.257078 0.543267 0.501854 N\n0.742922 0.456733 0.498146 N\n0.978669 0.695713 0.931856 N\n0.021331 0.304287 0.068144 N\n0.907007 0.982387 0.740909 N\n0.092993 0.017613 0.259091 N\n0.196161 0.698584 0.154065 N\n0.803839 0.301416 0.845935 N\n0.691204 0.960637 0.512969 N\n0.308796 0.039363 0.487031 N\n0.890184 0.597641 0.125411 N\n0.109816 0.402359 0.874589 N\n0.974793 0.155141 0.571778 N\n0.025207 0.844859 0.428222 N\n0.508547 0.524501 0.852542 O\n0.491453 0.475499 0.147458 O\n0.353057 0.163160 0.822043 O\n0.646943 0.836840 0.177957 O\n0.107428 0.459263 0.415416 O\n0.892572 0.540737 0.584584 O\n0.493968 0.089369 0.238676 O\n0.506032 0.910631 0.761324 O\n0.610607 0.619444 0.678477 O\n0.389393 0.380556 0.321523 O\n0.773669 0.198811 0.241829 O\n0.226331 0.801189 0.758171 O\n0.254536 0.120622 0.001714 O\n0.745464 0.879378 0.998286 O\n0.346840 0.672818 0.470957 O\n0.653160 0.327182 0.529043 O\n",
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],
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"volume": 692.7800903087339,
"volume_molar": 6.135322381712804,
"formula_full": "H24 C4 N24 O16",
"formula_reduced": "H6C(N3O2)2",
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"energy": -433.81215695,
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{
"id": "mp-1096703",
"created_at": "2022-09-04T14:39:48.547387Z",
"structure_string": "Na1 Tl2 Ag1\n1.0\n-5.865774 6.538016 9.234924\n5.865774 -6.538016 9.234924\n5.865774 6.538016 -9.234924\nNa Tl Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.265492 0.265492 Tl\n0.000000 0.734508 0.734508 Tl\n0.000000 0.500000 0.500000 Ag\n",
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"formula_full": "Na1 Tl2 Ag1",
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{
"id": "mp-1218031",
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"structure_string": "Sr1 Pb3 S4\n1.0\n13.945271 -2.137741 0.000000\n13.945271 2.137741 0.000000\n13.617566 0.000000 3.688146\nSr Pb S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.249808 0.249808 0.249808 Pb\n0.500000 0.500000 0.500000 Pb\n0.750192 0.750192 0.750192 Pb\n0.125090 0.125090 0.125090 S\n0.374800 0.374800 0.374800 S\n0.625200 0.625200 0.625200 S\n0.874910 0.874910 0.874910 S\n",
"nsites": 8,
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"formula_full": "Sr1 Pb3 S4",
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"energy": -38.82134712,
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{
"id": "mp-1102977",
"created_at": "2022-09-04T14:40:06.125846Z",
"structure_string": "Ga2 As2 O8\n1.0\n3.512584 -3.710325 0.000000\n3.512584 3.710325 0.000000\n0.000000 0.000000 7.132547\nGa As O\n2 2 8\ndirect\n0.826947 0.826947 0.500000 Ga\n0.173053 0.173053 0.000000 Ga\n0.679113 0.320887 0.250000 As\n0.320887 0.679113 0.750000 As\n0.788474 0.179989 0.452375 O\n0.820011 0.211526 0.047625 O\n0.211526 0.820011 0.952375 O\n0.179989 0.788474 0.547625 O\n0.347946 0.261221 0.221188 O\n0.738779 0.652054 0.278812 O\n0.652054 0.738779 0.721188 O\n0.261221 0.347946 0.778812 O\n",
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"density": 3.727073328581183,
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"volume": 185.9145197839506,
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"formula_full": "Ga2 As2 O8",
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{
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