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{
"id": "mp-4445",
"created_at": "2022-09-04T14:45:00.063071Z",
"structure_string": "Hg12 As4 O16\n1.0\n5.294838 0.000000 0.000000\n0.000000 9.331142 0.000000\n0.000000 8.027805 12.316968\nHg As O\n12 4 16\ndirect\n0.153963 0.453796 0.374248 Hg\n0.363922 0.729373 0.956271 Hg\n0.136078 0.729373 0.456271 Hg\n0.636078 0.270627 0.043729 Hg\n0.863922 0.270627 0.543729 Hg\n0.653963 0.546204 0.125752 Hg\n0.846037 0.546204 0.625752 Hg\n0.346037 0.453796 0.874248 Hg\n0.367149 0.962951 0.584973 Hg\n0.867149 0.037049 0.915027 Hg\n0.632851 0.037049 0.415027 Hg\n0.132851 0.962951 0.084973 Hg\n0.114810 0.228858 0.227178 As\n0.885190 0.771142 0.772822 As\n0.614810 0.771142 0.272822 As\n0.385190 0.228858 0.727178 As\n0.559979 0.763424 0.771116 O\n0.059979 0.236576 0.728884 O\n0.440021 0.236576 0.228884 O\n0.940021 0.763424 0.271116 O\n0.978063 0.776522 0.883830 O\n0.478063 0.223478 0.616170 O\n0.021937 0.223478 0.116170 O\n0.521937 0.776522 0.383830 O\n0.986677 0.953219 0.652969 O\n0.494505 0.592985 0.277332 O\n0.013323 0.046781 0.347031 O\n0.513323 0.953219 0.152969 O\n0.005495 0.592985 0.777332 O\n0.505495 0.407015 0.722668 O\n0.994505 0.407015 0.222668 O\n0.486677 0.046781 0.847031 O\n",
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"formula_full": "Hg12 As4 O16",
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"updated_at": "2021-11-28T01:36:47.877000Z",
"spacegroup": 14
},
{
"id": "mp-22052",
"created_at": "2022-09-04T14:48:19.066349Z",
"structure_string": "Zn2 In4 S8\n1.0\n0.000000 5.376163 5.376163\n5.376163 0.000000 5.376163\n5.376163 5.376163 0.000000\nZn In S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.125000 0.625000 0.125000 In\n0.125000 0.125000 0.625000 In\n0.370612 0.370612 0.370612 S\n0.361837 0.879388 0.879388 S\n0.879388 0.879388 0.361837 S\n0.879388 0.361837 0.879388 S\n0.370612 0.370612 0.888163 S\n0.370612 0.888163 0.370612 S\n0.879388 0.879388 0.879388 S\n0.888163 0.370612 0.370612 S\n",
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"density": 4.523610598167449,
"density_atomic": 0.04504854382184111,
"volume": 310.77586115474634,
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"formula_full": "Zn2 In4 S8",
"formula_reduced": "Zn(InS2)2",
"formula_anonymous": "AB2C4",
"energy": -59.13791526999999,
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"updated_at": "2021-11-28T01:38:59.319000Z",
"spacegroup": 227
},
{
"id": "mp-1204740",
"created_at": "2022-09-04T14:39:13.686447Z",
"structure_string": "Te2 As2 Xe2 O4 F22\n1.0\n5.427636 0.000000 0.000000\n-0.750296 -7.400298 0.000000\n-1.457367 0.021688 -14.137193\nTe As Xe O F\n2 2 2 4 22\ndirect\n0.731088 0.733720 0.632162 Te\n0.268912 0.266280 0.367838 Te\n0.606927 0.764081 0.126056 As\n0.393073 0.235919 0.873944 As\n0.865981 0.736785 0.880108 Xe\n0.134019 0.263215 0.119892 Xe\n0.932962 0.657591 0.746042 O\n0.067038 0.342409 0.253958 O\n0.811827 0.524594 0.556683 O\n0.188173 0.475406 0.443317 O\n0.917196 0.390692 0.617455 F\n0.082804 0.609308 0.382545 F\n0.635232 0.935101 0.692004 F\n0.364768 0.064899 0.307996 F\n0.561140 0.795502 0.516975 F\n0.438860 0.204498 0.483025 F\n0.436955 0.602515 0.665663 F\n0.563045 0.397485 0.334337 F\n0.014316 0.875903 0.596691 F\n0.985684 0.124097 0.403309 F\n0.401410 0.677837 0.028625 F\n0.598590 0.322163 0.971375 F\n0.389136 0.707991 0.205774 F\n0.610864 0.292009 0.794226 F\n0.840816 0.859930 0.210154 F\n0.159184 0.140070 0.789846 F\n0.729896 0.553573 0.137654 F\n0.270104 0.446427 0.862346 F\n0.509822 0.980905 0.103387 F\n0.490178 0.019095 0.896613 F\n0.847738 0.824269 0.035488 F\n0.152262 0.175731 0.964512 F\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.05635427519338956,
"volume": 567.8362447247596,
"volume_molar": 10.686218107382217,
"formula_full": "Te2 As2 Xe2 O4 F22",
"formula_reduced": "TeAsXeO2F11",
"formula_anonymous": "ABCD2E11",
"energy": -135.17229598,
"energy_per_atom": -4.224134249375,
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"updated_at": "2021-11-28T01:34:37.976000Z",
"spacegroup": 2
},
{
"id": "mp-555871",
"created_at": "2022-09-04T14:47:20.918653Z",
"structure_string": "Na8 Cu4 Sb4 S12\n1.0\n17.245425 0.000000 0.000000\n0.000000 5.867195 0.000000\n0.000000 3.193488 6.266588\nNa Cu Sb S\n8 4 4 12\ndirect\n0.038402 0.846222 0.309659 Na\n0.538402 0.153778 0.190341 Na\n0.113254 0.564667 0.882361 Na\n0.613254 0.435333 0.617639 Na\n0.886746 0.435333 0.117639 Na\n0.386746 0.564667 0.382361 Na\n0.961598 0.153778 0.690341 Na\n0.461598 0.846222 0.809659 Na\n0.212301 0.881199 0.100439 Cu\n0.287699 0.881199 0.600439 Cu\n0.787699 0.118801 0.899561 Cu\n0.712301 0.118801 0.399561 Cu\n0.173931 0.254919 0.518348 Sb\n0.826069 0.745081 0.481652 Sb\n0.326069 0.254919 0.018348 Sb\n0.673931 0.745081 0.981652 Sb\n0.195884 0.709586 0.460121 S\n0.943089 0.658032 0.694913 S\n0.612797 0.924849 0.626614 S\n0.556911 0.658032 0.194913 S\n0.304116 0.709586 0.960121 S\n0.695884 0.290414 0.039879 S\n0.112797 0.075151 0.873386 S\n0.056911 0.341968 0.305087 S\n0.443089 0.341968 0.805087 S\n0.804116 0.290414 0.539879 S\n0.887203 0.924849 0.126614 S\n0.387203 0.075151 0.373386 S\n",
"nsites": 28,
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"Cu",
"Sb",
"S"
],
"chemical_system": "Cu-Na-S-Sb",
"density": 3.4305125922144795,
"density_atomic": 0.04415932887210522,
"volume": 634.0676073473385,
"volume_molar": 13.637301367150295,
"formula_full": "Na8 Cu4 Sb4 S12",
"formula_reduced": "Na2CuSbS3",
"formula_anonymous": "ABC2D3",
"energy": -118.27379976,
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"band_gap": 1.2419000000000002,
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"updated_at": "2021-11-28T01:38:08.783000Z",
"spacegroup": 14
},
{
"id": "mp-1218892",
"created_at": "2022-09-04T14:40:03.073227Z",
"structure_string": "Sn1 Te1 Pb1 Se1\n1.0\n7.420560 -2.236931 0.000000\n7.420560 2.236931 0.000000\n6.746236 0.000000 3.815346\nSn Te Pb Se\n1 1 1 1\ndirect\n0.495274 0.495274 0.495274 Sn\n0.247494 0.247494 0.247494 Te\n0.005256 0.005256 0.005256 Pb\n0.751976 0.751976 0.751976 Se\n",
"nsites": 4,
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"elements": [
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"Pb",
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],
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"density": 6.980572598268687,
"density_atomic": 0.03157961258790196,
"volume": 126.66399845362213,
"volume_molar": 19.06971069780337,
"formula_full": "Sn1 Te1 Pb1 Se1",
"formula_reduced": "SnTePbSe",
"formula_anonymous": "ABCD",
"energy": -16.896242899999997,
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"updated_at": "2021-11-28T01:34:46.407000Z",
"spacegroup": 160
},
{
"id": "mp-1112408",
"created_at": "2022-09-04T14:42:57.582293Z",
"structure_string": "Rb2 Hg1 As1 F6\n1.0\n0.000000 4.711220 4.711220\n4.711220 0.000000 4.711220\n4.711220 4.711220 0.000000\nRb Hg As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.211451 0.211451 0.788549 F\n0.211451 0.788549 0.788549 F\n0.788549 0.788549 0.211451 F\n0.211451 0.788549 0.211451 F\n0.788549 0.211451 0.788549 F\n0.788549 0.211451 0.211451 F\n",
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],
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"formula_full": "Rb2 Hg1 As1 F6",
"formula_reduced": "Rb2HgAsF6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:56.875000Z",
"spacegroup": 225
},
{
"id": "mp-3015",
"created_at": "2022-09-04T14:41:51.276213Z",
"structure_string": "Ho3 In3 Cu3\n1.0\n3.713025 -6.431149 0.000000\n3.713025 6.431149 0.000000\n0.000000 0.000000 3.958477\nHo In Cu\n3 3 3\ndirect\n0.000000 0.589452 0.500000 Ho\n0.410548 0.410548 0.500000 Ho\n0.589452 0.000000 0.500000 Ho\n0.745545 0.745545 0.000000 In\n0.000000 0.254455 0.000000 In\n0.254455 0.000000 0.000000 In\n0.333333 0.666667 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.666667 0.333333 0.000000 Cu\n",
"nsites": 9,
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],
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"formula_full": "Ho3 In3 Cu3",
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{
"id": "mp-1203687",
"created_at": "2022-09-04T14:45:39.329201Z",
"structure_string": "Na16 Xe4 O56\n1.0\n10.900795 0.000000 0.000000\n0.000000 10.974795 0.000000\n0.000000 0.000000 11.922366\nNa Xe O\n16 4 56\ndirect\n0.123834 0.577382 0.950084 Na\n0.376166 0.922618 0.450084 Na\n0.623834 0.922618 0.049916 Na\n0.876166 0.577382 0.549916 Na\n0.876166 0.422618 0.049916 Na\n0.623834 0.077382 0.549916 Na\n0.376166 0.077382 0.950084 Na\n0.123834 0.422618 0.450084 Na\n0.352988 0.789399 0.774156 Na\n0.147012 0.710601 0.274156 Na\n0.852988 0.710601 0.225844 Na\n0.647012 0.789399 0.725844 Na\n0.647012 0.210601 0.225844 Na\n0.852988 0.289399 0.725844 Na\n0.147012 0.289399 0.774156 Na\n0.352988 0.210601 0.274156 Na\n0.000000 0.855916 0.750000 Xe\n0.500000 0.644084 0.250000 Xe\n0.000000 0.144084 0.250000 Xe\n0.500000 0.355916 0.750000 Xe\n0.000000 0.563308 0.750000 O\n0.500000 0.936692 0.250000 O\n0.000000 0.436692 0.250000 O\n0.500000 0.063308 0.750000 O\n0.000000 0.146570 0.750000 O\n0.500000 0.353430 0.250000 O\n0.000000 0.853430 0.250000 O\n0.500000 0.646570 0.750000 O\n0.118683 0.830854 0.051125 O\n0.381317 0.669146 0.551125 O\n0.618683 0.669146 0.948875 O\n0.881317 0.830854 0.448875 O\n0.881317 0.169146 0.948875 O\n0.618683 0.330854 0.448875 O\n0.381317 0.330854 0.051125 O\n0.118683 0.169146 0.551125 O\n0.129508 0.737824 0.515751 O\n0.370492 0.762176 0.015751 O\n0.629508 0.762176 0.484249 O\n0.870492 0.737824 0.984249 O\n0.870492 0.262176 0.484249 O\n0.629508 0.237824 0.984249 O\n0.370492 0.237824 0.515751 O\n0.129508 0.262176 0.015751 O\n0.302397 0.694759 0.944206 O\n0.197603 0.805241 0.444206 O\n0.802397 0.805241 0.055794 O\n0.697603 0.694759 0.555794 O\n0.697603 0.305241 0.055794 O\n0.802397 0.194759 0.555794 O\n0.197603 0.194759 0.944206 O\n0.302397 0.305241 0.444206 O\n0.425254 0.860647 0.963445 O\n0.074746 0.639353 0.463445 O\n0.925254 0.639353 0.036555 O\n0.574746 0.860647 0.536555 O\n0.574746 0.139353 0.036555 O\n0.925254 0.360647 0.536555 O\n0.074746 0.360647 0.963445 O\n0.425254 0.139353 0.463445 O\n0.392513 0.998444 0.747898 O\n0.107487 0.501556 0.247898 O\n0.892513 0.501556 0.252102 O\n0.607487 0.998444 0.752102 O\n0.607487 0.001556 0.252102 O\n0.892513 0.498444 0.752102 O\n0.107487 0.498444 0.747898 O\n0.392513 0.001556 0.247898 O\n0.435568 0.591992 0.611703 O\n0.064432 0.908008 0.111703 O\n0.935568 0.908008 0.388297 O\n0.564432 0.591992 0.888297 O\n0.564432 0.408008 0.388297 O\n0.935568 0.091992 0.888297 O\n0.064432 0.091992 0.611703 O\n0.435568 0.408008 0.111703 O\n",
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"formula_full": "Na16 Xe4 O56",
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{
"id": "mp-1196402",
"created_at": "2022-09-04T14:39:21.229792Z",
"structure_string": "Mn12 Ga58\n1.0\n6.308052 0.000000 0.000000\n-0.074480 9.942812 0.000000\n-0.342518 -0.183569 18.908763\nMn Ga\n12 58\ndirect\n0.998156 0.158979 0.664638 Mn\n0.001844 0.841021 0.335362 Mn\n0.996197 0.846111 0.994893 Mn\n0.003803 0.153889 0.005107 Mn\n0.505218 0.653925 0.503933 Mn\n0.494782 0.346075 0.496067 Mn\n0.501368 0.337545 0.834922 Mn\n0.498632 0.662455 0.165078 Mn\n0.490335 0.647158 0.827325 Mn\n0.509665 0.352842 0.172675 Mn\n0.013144 0.850109 0.671668 Mn\n0.986856 0.149891 0.328332 Mn\n0.974925 0.425484 0.663131 Ga\n0.025075 0.574516 0.336869 Ga\n0.969686 0.986756 0.227730 Ga\n0.030314 0.013244 0.772270 Ga\n0.953907 0.992840 0.562228 Ga\n0.046093 0.007160 0.437772 Ga\n0.944368 0.606745 0.978437 Ga\n0.055632 0.393255 0.021563 Ga\n0.936711 0.012610 0.896025 Ga\n0.063289 0.987390 0.103975 Ga\n0.816733 0.491435 0.519276 Ga\n0.183267 0.508565 0.480724 Ga\n0.815187 0.515781 0.172006 Ga\n0.184813 0.484219 0.827994 Ga\n0.808306 0.500899 0.847789 Ga\n0.191694 0.499101 0.152211 Ga\n0.777888 0.713347 0.598477 Ga\n0.222112 0.286653 0.401523 Ga\n0.764737 0.744431 0.421223 Ga\n0.235263 0.255569 0.578777 Ga\n0.763598 0.746177 0.752231 Ga\n0.236402 0.253823 0.247769 Ga\n0.755469 0.246730 0.752174 Ga\n0.244531 0.753270 0.247826 Ga\n0.751458 0.756111 0.083120 Ga\n0.248542 0.243889 0.916880 Ga\n0.749102 0.259321 0.925523 Ga\n0.250898 0.740679 0.074477 Ga\n0.740711 0.749263 0.254273 Ga\n0.259289 0.250737 0.745727 Ga\n0.732703 0.239335 0.580647 Ga\n0.267297 0.760665 0.419353 Ga\n0.707851 0.785778 0.905725 Ga\n0.292149 0.214222 0.094275 Ga\n0.691491 0.995532 0.676793 Ga\n0.308509 0.004468 0.323207 Ga\n0.687758 0.992655 0.351192 Ga\n0.312242 0.007345 0.648808 Ga\n0.550430 0.489834 0.728363 Ga\n0.449570 0.510166 0.271637 Ga\n0.552400 0.893933 0.523814 Ga\n0.447600 0.106067 0.476186 Ga\n0.487187 0.925832 0.160446 Ga\n0.512813 0.074168 0.839554 Ga\n0.475261 0.504891 0.936626 Ga\n0.524739 0.495109 0.063374 Ga\n0.453840 0.494503 0.603238 Ga\n0.546160 0.505497 0.396762 Ga\n0.363554 0.859631 0.772776 Ga\n0.636446 0.140369 0.227224 Ga\n0.312418 0.996814 0.981426 Ga\n0.687582 0.003186 0.018574 Ga\n0.245487 0.756431 0.907056 Ga\n0.754513 0.243569 0.092944 Ga\n0.239395 0.743485 0.585226 Ga\n0.760605 0.256515 0.414774 Ga\n0.170092 0.639308 0.718891 Ga\n0.829908 0.360692 0.281109 Ga\n",
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"elements": [
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],
"chemical_system": "Ga-Mn",
"density": 6.585277188526551,
"density_atomic": 0.05902424342484774,
"volume": 1185.9533631994298,
"volume_molar": 10.202825839974814,
"formula_full": "Mn12 Ga58",
"formula_reduced": "Mn6Ga29",
"formula_anonymous": "A6B29",
"energy": -295.6504554,
"energy_per_atom": -4.223577934285714,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -295.6504554,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:34:31.888000Z",
"spacegroup": 2
},
{
"id": "mp-1111632",
"created_at": "2022-09-04T14:39:08.794222Z",
"structure_string": "Rb2 Lu1 Ag1 Cl6\n1.0\n0.000000 5.332740 5.332740\n5.332740 0.000000 5.332740\n5.332740 5.332740 0.000000\nRb Lu Ag Cl\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 Lu\n0.500000 0.500000 0.500000 Ag\n0.758070 0.241930 0.241930 Cl\n0.241930 0.241930 0.758070 Cl\n0.241930 0.758070 0.758070 Cl\n0.241930 0.758070 0.241930 Cl\n0.758070 0.241930 0.758070 Cl\n0.758070 0.758070 0.241930 Cl\n",
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"elements": [
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"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Lu-Rb",
"density": 3.6488896328522316,
"density_atomic": 0.03296998688400262,
"volume": 303.3061564501897,
"volume_molar": 18.265523675176244,
"formula_full": "Rb2 Lu1 Ag1 Cl6",
"formula_reduced": "Rb2LuAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.234622650000006,
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"updated_at": "2021-11-28T01:34:41.771000Z",
"spacegroup": 225
},
{
"id": "mp-1206095",
"created_at": "2022-09-04T14:47:00.173327Z",
"structure_string": "Sm1 In1 Cu4\n1.0\n0.000000 3.648958 3.648958\n3.648958 0.000000 3.648958\n3.648958 3.648958 0.000000\nSm In Cu\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 In\n0.625719 0.625719 0.625719 Cu\n0.625719 0.625719 0.122842 Cu\n0.625719 0.122842 0.625719 Cu\n0.122842 0.625719 0.625719 Cu\n",
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"elements": [
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],
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"density": 8.875292575433475,
"density_atomic": 0.06174682921805665,
"volume": 97.17098150596885,
"volume_molar": 9.752955473605018,
"formula_full": "Sm1 In1 Cu4",
"formula_reduced": "SmInCu4",
"formula_anonymous": "ABC4",
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"total_magnetization": 3.3e-06,
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"updated_at": "2021-11-28T01:37:48.096000Z",
"spacegroup": 216
},
{
"id": "mp-1084850",
"created_at": "2022-09-04T14:45:09.003290Z",
"structure_string": "Ni1 Cl2 O6\n1.0\n2.493573 5.441343 0.000000\n-2.493573 5.441343 0.000000\n0.000000 3.252735 4.993915\nNi Cl O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.765119 0.765119 0.451436 Cl\n0.234881 0.234881 0.548564 Cl\n0.210072 0.661648 0.817429 O\n0.661648 0.210072 0.817429 O\n0.789928 0.338352 0.182571 O\n0.338352 0.789928 0.182571 O\n0.599608 0.599608 0.038913 O\n0.400392 0.400392 0.961087 O\n",
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Ni-O",
"density": 2.7642720079846055,
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"volume": 135.5187326279095,
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"formula_full": "Ni1 Cl2 O6",
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"formula_anonymous": "AB2C6",
"energy": -38.01055722,
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"updated_at": "2021-11-28T01:36:48.107000Z",
"spacegroup": 12
}
]
}