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{
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"results": [
{
"id": "mp-1224795",
"created_at": "2022-09-04T14:40:36.743082Z",
"structure_string": "Ga1 Ag3\n1.0\n1.479611 -2.562761 0.000000\n1.479611 2.562761 0.000000\n0.000000 0.000000 9.311341\nGa Ag\n1 3\ndirect\n0.666667 0.333333 0.000000 Ga\n0.666667 0.333333 0.500000 Ag\n0.333333 0.666667 0.242077 Ag\n0.333333 0.666667 0.757923 Ag\n",
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{
"id": "mp-1102279",
"created_at": "2022-09-04T14:40:27.390747Z",
"structure_string": "Hg2 Br6 N2 O2\n1.0\n1.461871 -9.192083 0.000000\n1.461871 9.192083 0.000000\n0.000000 0.000000 12.706439\nHg Br N O\n2 6 2 2\ndirect\n0.496446 0.503554 0.433668 Hg\n0.503554 0.496446 0.933668 Hg\n0.988638 0.011362 0.639265 Br\n0.011362 0.988638 0.139265 Br\n0.636158 0.363842 0.404381 Br\n0.363842 0.636158 0.904381 Br\n0.361488 0.638512 0.373102 Br\n0.638512 0.361488 0.873102 Br\n0.254788 0.745212 0.657224 N\n0.745212 0.254788 0.157224 N\n0.767632 0.232368 0.638061 O\n0.232368 0.767632 0.138061 O\n",
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{
"id": "mp-23376",
"created_at": "2022-09-04T14:39:35.111863Z",
"structure_string": "Ga2 Se2 Br14\n1.0\n6.773282 0.000000 0.000000\n0.000000 7.006515 0.000000\n0.000000 3.723498 14.853182\nGa Se Br\n2 2 14\ndirect\n0.997872 0.337192 0.501585 Ga\n0.002128 0.337192 0.001585 Ga\n0.593352 0.051200 0.662009 Se\n0.406648 0.051200 0.162009 Se\n0.605655 0.171916 0.264188 Br\n0.394345 0.171916 0.764188 Br\n0.126149 0.017692 0.004768 Br\n0.873851 0.017692 0.504768 Br\n0.129800 0.407936 0.135739 Br\n0.870200 0.407936 0.635739 Br\n0.133136 0.559343 0.872920 Br\n0.866864 0.559343 0.372920 Br\n0.655922 0.361354 0.997111 Br\n0.344078 0.361354 0.497111 Br\n0.389538 0.798461 0.632337 Br\n0.610462 0.798461 0.132337 Br\n0.814076 0.847656 0.766214 Br\n0.185924 0.847656 0.266214 Br\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Br-Ga-Se",
"density": 3.3357875394945373,
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"volume": 704.888972191964,
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"formula_full": "Ga2 Se2 Br14",
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"spacegroup": 7
},
{
"id": "mp-1094064",
"created_at": "2022-09-04T14:44:10.906875Z",
"structure_string": "Sb1 H3\n1.0\n-1.698366 1.698366 3.088117\n1.698366 -1.698366 3.088117\n1.698366 1.698366 -3.088117\nSb H\n1 3\ndirect\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
"nsites": 4,
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"density": 5.815553595715426,
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"volume": 35.63004012932525,
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"formula_full": "Sb1 H3",
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"updated_at": "2021-11-28T01:36:26.121000Z",
"spacegroup": 139
},
{
"id": "mp-865114",
"created_at": "2022-09-04T14:40:57.889951Z",
"structure_string": "Na1 Dy1 Tl2\n1.0\n0.000000 3.788011 3.788011\n3.788011 0.000000 3.788011\n3.788011 3.788011 0.000000\nNa Dy Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
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"density": 9.077353584618095,
"density_atomic": 0.03679563492099141,
"volume": 108.7085467770541,
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"formula_full": "Na1 Dy1 Tl2",
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"updated_at": "2021-11-28T01:35:01.907000Z",
"spacegroup": 225
},
{
"id": "mp-568493",
"created_at": "2022-09-04T14:48:25.836494Z",
"structure_string": "In12 Sn4 I20\n1.0\n9.058880 0.000000 0.000000\n0.000000 9.091159 0.000000\n0.000000 2.929309 17.533931\nIn Sn I\n12 4 20\ndirect\n0.821672 0.614849 0.249676 In\n0.678328 0.614849 0.749676 In\n0.603958 0.110141 0.249253 In\n0.103958 0.889859 0.250747 In\n0.321672 0.385151 0.250324 In\n0.545514 0.220115 0.972194 In\n0.454486 0.779885 0.027806 In\n0.896042 0.110141 0.749253 In\n0.045514 0.779885 0.527806 In\n0.396042 0.889859 0.750747 In\n0.178328 0.385151 0.750324 In\n0.954486 0.220115 0.472194 In\n0.536659 0.296273 0.585905 Sn\n0.036659 0.703727 0.914095 Sn\n0.463341 0.703727 0.414095 Sn\n0.963341 0.296273 0.085905 Sn\n0.377852 0.614702 0.603728 I\n0.122148 0.614702 0.103728 I\n0.537355 0.251546 0.761276 I\n0.649102 0.454526 0.102632 I\n0.209615 0.006245 0.893754 I\n0.278137 0.131795 0.113275 I\n0.790385 0.993755 0.106246 I\n0.290385 0.006245 0.393754 I\n0.962645 0.251546 0.261276 I\n0.778137 0.868205 0.386725 I\n0.877852 0.385298 0.896272 I\n0.350898 0.545474 0.897368 I\n0.721863 0.868205 0.886725 I\n0.709615 0.993755 0.606246 I\n0.462645 0.748454 0.238724 I\n0.037355 0.748454 0.738724 I\n0.622148 0.385298 0.396272 I\n0.221863 0.131795 0.613275 I\n0.149102 0.545474 0.397368 I\n0.850898 0.454526 0.602632 I\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "I-In-Sn",
"density": 5.0491038007931275,
"density_atomic": 0.02493041152389434,
"volume": 1444.0194846160525,
"volume_molar": 24.155801657057008,
"formula_full": "In12 Sn4 I20",
"formula_reduced": "In3SnI5",
"formula_anonymous": "AB3C5",
"energy": -104.26079178,
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"spacegroup": 14
},
{
"id": "mp-1110746",
"created_at": "2022-09-04T14:43:10.587217Z",
"structure_string": "Rb2 Li1 Sb1 I6\n1.0\n0.000000 6.012260 6.012260\n6.012260 0.000000 6.012260\n6.012260 6.012260 0.000000\nRb Li Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.748396 0.251604 0.251604 I\n0.251604 0.251604 0.748396 I\n0.251604 0.748396 0.748396 I\n0.251604 0.748396 0.251604 I\n0.748396 0.251604 0.748396 I\n0.748396 0.748396 0.251604 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sb",
"I"
],
"chemical_system": "I-Li-Rb-Sb",
"density": 4.053658737367012,
"density_atomic": 0.023006827921618657,
"volume": 434.65357475914243,
"volume_molar": 26.17545009036739,
"formula_full": "Rb2 Li1 Sb1 I6",
"formula_reduced": "Rb2LiSbI6",
"formula_anonymous": "ABC2D6",
"energy": -28.96066108,
"energy_per_atom": -2.8960661080000003,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:09.835000Z",
"spacegroup": 225
},
{
"id": "mp-1022818",
"created_at": "2022-09-04T14:48:28.592459Z",
"structure_string": "Y2 Mg12 Ti2\n1.0\n5.126486 0.000000 0.000000\n0.000000 6.526808 0.000000\n0.000000 0.000000 11.309945\nY Mg Ti\n2 12 2\ndirect\n0.000000 0.500000 0.329203 Y\n0.000000 0.000000 0.829203 Y\n0.000000 0.261077 0.083619 Mg\n0.000000 0.738923 0.083619 Mg\n0.000000 0.000000 0.336153 Mg\n0.500000 0.752196 0.418069 Mg\n0.500000 0.247804 0.418069 Mg\n0.500000 0.000000 0.165429 Mg\n0.000000 0.761077 0.583619 Mg\n0.000000 0.238923 0.583619 Mg\n0.000000 0.500000 0.836153 Mg\n0.500000 0.252196 0.918069 Mg\n0.500000 0.747804 0.918069 Mg\n0.500000 0.500000 0.665429 Mg\n0.500000 0.500000 0.165838 Ti\n0.500000 0.000000 0.665838 Ti\n",
"nsites": 16,
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"elements": [
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],
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"volume": 378.42612077550024,
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"formula_full": "Y2 Mg12 Ti2",
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"spacegroup": 38
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{
"id": "mp-1080271",
"created_at": "2022-09-04T14:45:09.326201Z",
"structure_string": "Cs4 Se2\n1.0\n2.712904 -5.906170 0.000000\n2.712904 5.906170 0.000000\n0.000000 0.000000 8.758990\nCs Se\n4 2\ndirect\n0.484187 0.515813 0.458621 Cs\n0.515813 0.484187 0.958621 Cs\n0.807678 0.192322 0.177151 Cs\n0.192322 0.807678 0.677151 Cs\n0.120538 0.879462 0.239228 Se\n0.879462 0.120538 0.739228 Se\n",
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"volume": 280.6883550518739,
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"formula_full": "Cs4 Se2",
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"updated_at": "2021-11-28T01:36:51.282000Z",
"spacegroup": 36
},
{
"id": "mp-1114138",
"created_at": "2022-09-04T14:44:20.052061Z",
"structure_string": "Rb2 Al1 In1 I6\n1.0\n0.000000 6.074468 6.074468\n6.074468 0.000000 6.074468\n6.074468 6.074468 0.000000\nRb Al In I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.770116 0.229884 0.229884 I\n0.229884 0.229884 0.770116 I\n0.229884 0.770116 0.770116 I\n0.229884 0.770116 0.229884 I\n0.770116 0.229884 0.770116 I\n0.770116 0.770116 0.229884 I\n",
"nsites": 10,
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"elements": [
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"In",
"I"
],
"chemical_system": "Al-I-In-Rb",
"density": 3.9789100739357406,
"density_atomic": 0.022307210149327697,
"volume": 448.2855513109237,
"volume_molar": 26.996386906685853,
"formula_full": "Rb2 Al1 In1 I6",
"formula_reduced": "Rb2AlInI6",
"formula_anonymous": "ABC2D6",
"energy": -28.957959990000003,
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"spacegroup": 225
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{
"id": "mp-1194529",
"created_at": "2022-09-04T14:44:14.026506Z",
"structure_string": "Sn4 Hg8 S8 Br8\n1.0\n10.642538 0.000000 0.000000\n0.000000 11.154487 0.000000\n0.000000 5.644075 11.846542\nSn Hg S Br\n4 8 8 8\ndirect\n0.684666 0.227684 0.532030 Sn\n0.815334 0.227684 0.032030 Sn\n0.315334 0.772316 0.467970 Sn\n0.184666 0.772316 0.967970 Sn\n0.606077 0.231359 0.826674 Hg\n0.893923 0.231359 0.326674 Hg\n0.393923 0.768641 0.173326 Hg\n0.106077 0.768641 0.673326 Hg\n0.826702 0.490409 0.628649 Hg\n0.673298 0.490409 0.128649 Hg\n0.173298 0.509591 0.371351 Hg\n0.326702 0.509591 0.871351 Hg\n0.591401 0.112576 0.714708 S\n0.908599 0.112576 0.214708 S\n0.408599 0.887424 0.285292 S\n0.091401 0.887424 0.785292 S\n0.605111 0.311735 0.969391 S\n0.894889 0.311735 0.469391 S\n0.394889 0.688265 0.030609 S\n0.105111 0.688265 0.530609 S\n0.531970 0.402715 0.408626 Br\n0.968030 0.402715 0.908626 Br\n0.468030 0.597285 0.591374 Br\n0.031970 0.597285 0.091374 Br\n0.670769 0.037133 0.475764 Br\n0.829231 0.037133 0.975764 Br\n0.329231 0.962867 0.524236 Br\n0.170769 0.962867 0.024236 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density": 3.513137934614512,
"density_atomic": 0.019910016578024593,
"volume": 1406.3273071758572,
"volume_molar": 30.246789280159895,
"formula_full": "Sn4 Hg8 S8 Br8",
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"spacegroup": 14
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{
"id": "mp-29212",
"created_at": "2022-09-04T14:41:09.954231Z",
"structure_string": "Tl8 Pb2 I12\n1.0\n4.680317 0.000000 0.000000\n0.000000 10.123581 0.000000\n0.000000 0.000000 19.543549\nTl Pb I\n8 2 12\ndirect\n0.500000 0.393415 0.919337 Tl\n0.500000 0.606585 0.080663 Tl\n0.500000 0.790734 0.294749 Tl\n0.500000 0.209266 0.705251 Tl\n0.500000 0.290734 0.205251 Tl\n0.500000 0.709266 0.794749 Tl\n0.500000 0.106585 0.419337 Tl\n0.500000 0.893415 0.580663 Tl\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.000000 0.592861 0.213186 I\n0.000000 0.407139 0.786814 I\n0.000000 0.092861 0.286814 I\n0.000000 0.907139 0.713186 I\n0.500000 0.438589 0.387028 I\n0.500000 0.561411 0.612972 I\n0.500000 0.938589 0.112972 I\n0.500000 0.061411 0.887028 I\n0.000000 0.804293 0.446563 I\n0.000000 0.195707 0.553437 I\n0.000000 0.695707 0.946563 I\n0.000000 0.304293 0.053437 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tl",
"Pb",
"I"
],
"chemical_system": "I-Pb-Tl",
"density": 6.405994983935914,
"density_atomic": 0.02375799670283318,
"volume": 926.004000891896,
"volume_molar": 25.347847444064378,
"formula_full": "Tl8 Pb2 I12",
"formula_reduced": "Tl4PbI6",
"formula_anonymous": "AB4C6",
"energy": -63.7034128,
"energy_per_atom": -2.895609672727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.15541280000001,
"band_gap": 2.3258,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.499000Z",
"spacegroup": 55
}
]
}