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{
"id": "mp-569558",
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{
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{
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{
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"structure_string": "Al12 Au32\n1.0\n14.476225 -3.921803 0.000000\n14.476225 3.921803 0.000000\n13.413756 0.000000 6.709157\nAl Au\n12 32\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.843733 0.843733 0.843733 Al\n0.656267 0.656267 0.656267 Al\n0.156267 0.156267 0.156267 Al\n0.343733 0.343733 0.343733 Al\n0.566274 0.933726 0.250000 Al\n0.933726 0.250000 0.566274 Al\n0.250000 0.566274 0.933726 Al\n0.433726 0.066274 0.750000 Al\n0.066274 0.750000 0.433726 Al\n0.750000 0.433726 0.066274 Al\n0.782491 0.782491 0.782491 Au\n0.717509 0.717509 0.717509 Au\n0.217509 0.217509 0.217509 Au\n0.282491 0.282491 0.282491 Au\n0.062858 0.062858 0.062858 Au\n0.437142 0.437142 0.437142 Au\n0.937142 0.937142 0.937142 Au\n0.562858 0.562858 0.562858 Au\n0.703910 0.351066 0.996205 Au\n0.351066 0.996205 0.703910 Au\n0.996205 0.703910 0.351066 Au\n0.148934 0.796090 0.503795 Au\n0.796090 0.503795 0.148934 Au\n0.503795 0.148934 0.796090 Au\n0.296090 0.648934 0.003795 Au\n0.648934 0.003795 0.296090 Au\n0.003795 0.296090 0.648934 Au\n0.851066 0.203910 0.496205 Au\n0.203910 0.496205 0.851066 Au\n0.496205 0.851066 0.203910 Au\n0.125006 0.384897 0.647229 Au\n0.384897 0.647229 0.125006 Au\n0.647229 0.125006 0.384897 Au\n0.115103 0.374994 0.852771 Au\n0.374994 0.852771 0.115103 Au\n0.852771 0.115103 0.374994 Au\n0.874994 0.615103 0.352771 Au\n0.615103 0.352771 0.874994 Au\n0.352771 0.874994 0.615103 Au\n0.884897 0.625006 0.147229 Au\n0.625006 0.147229 0.884897 Au\n0.147229 0.884897 0.625006 Au\n",
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{
"id": "mp-530274",
"created_at": "2022-09-04T14:39:24.855033Z",
"structure_string": "Al23 B50\n1.0\n6.116707 0.000000 0.000000\n-1.126292 10.088596 0.000000\n-0.976970 -1.189359 10.261999\nAl B\n23 50\ndirect\n0.843269 0.526498 0.606011 Al\n0.767417 0.278949 0.392448 Al\n0.442169 0.320424 0.598448 Al\n0.692738 0.045947 0.197959 Al\n0.357132 0.082801 0.393799 Al\n0.609813 0.799619 0.992503 Al\n0.039254 0.119314 0.599527 Al\n0.281635 0.840992 0.197268 Al\n0.532633 0.566137 0.800329 Al\n0.960746 0.880686 0.400473 Al\n0.195451 0.602886 0.995177 Al\n0.879056 0.638200 0.197844 Al\n0.642868 0.917199 0.606201 Al\n0.120944 0.361800 0.802156 Al\n0.804549 0.397114 0.004823 Al\n0.557831 0.679576 0.401552 Al\n0.718365 0.159008 0.802732 Al\n0.467367 0.433863 0.199671 Al\n0.232583 0.721051 0.607552 Al\n0.390187 0.200381 0.007497 Al\n0.156731 0.473502 0.393989 Al\n0.307262 0.954053 0.802041 Al\n0.000000 0.000000 0.000000 Al\n0.221677 0.492095 0.634313 B\n0.139496 0.586451 0.766477 B\n0.380137 0.306384 0.366599 B\n0.059849 0.345957 0.567475 B\n0.139408 0.253358 0.433516 B\n0.298940 0.066135 0.166283 B\n0.383075 0.972044 0.034811 B\n0.819697 0.292799 0.633464 B\n0.740779 0.384723 0.767655 B\n0.979756 0.105934 0.366278 B\n0.059953 0.012721 0.233126 B\n0.219368 0.826467 0.966417 B\n0.297721 0.733502 0.833109 B\n0.739686 0.052247 0.434183 B\n0.659950 0.145948 0.566093 B\n0.901084 0.864374 0.168435 B\n0.979543 0.773272 0.033196 B\n0.420502 0.093860 0.633365 B\n0.340221 0.187192 0.766029 B\n0.659779 0.812808 0.233971 B\n0.579498 0.906140 0.366635 B\n0.820206 0.625701 0.966000 B\n0.899701 0.532993 0.833133 B\n0.340050 0.854052 0.433907 B\n0.260314 0.947753 0.565817 B\n0.580146 0.572641 0.034329 B\n0.499397 0.666271 0.166178 B\n0.940047 0.987279 0.766874 B\n0.259221 0.615277 0.232345 B\n0.180303 0.707201 0.366536 B\n0.020244 0.894066 0.633722 B\n0.500603 0.333729 0.833822 B\n0.419854 0.427359 0.965671 B\n0.179794 0.374299 0.034000 B\n0.100299 0.467007 0.166867 B\n0.860592 0.746642 0.566484 B\n0.940151 0.654043 0.432525 B\n0.020457 0.226728 0.966804 B\n0.619863 0.693616 0.633401 B\n0.542310 0.786523 0.767207 B\n0.098916 0.135626 0.831565 B\n0.778323 0.507905 0.365687 B\n0.860504 0.413549 0.233523 B\n0.542065 0.453444 0.434120 B\n0.457935 0.546556 0.565880 B\n0.780632 0.173533 0.033583 B\n0.702279 0.266498 0.166891 B\n0.616925 0.027956 0.965189 B\n0.457690 0.213477 0.232793 B\n0.701060 0.933865 0.833717 B\n",
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"volume": 633.2575502973577,
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"formula_full": "Al23 B50",
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{
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"structure_string": "Al1 B2\n1.0\n1.503493 -2.604126 0.000000\n1.503493 2.604126 0.000000\n0.000000 0.000000 3.274424\nAl B\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
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{
"id": "mp-1018132",
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"structure_string": "Al1 Bi1\n1.0\n0.000000 3.224508 3.224508\n3.224508 0.000000 3.224508\n3.224508 3.224508 0.000000\nAl Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Bi\n",
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{
"id": "mp-1183170",
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"structure_string": "Al1 Bi3\n1.0\n4.887314 0.000000 0.000000\n0.000000 4.887314 0.000000\n0.000000 0.000000 4.887314\nAl Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n",
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{
"id": "mp-23288",
"created_at": "2022-09-04T14:44:16.364739Z",
"structure_string": "Al4 Br12\n1.0\n7.582053 0.000000 0.000000\n0.000000 7.907940 0.000000\n0.000000 1.579056 11.145471\nAl Br\n4 12\ndirect\n0.088612 0.191589 0.449235 Al\n0.588612 0.808411 0.050765 Al\n0.911388 0.808411 0.550765 Al\n0.411388 0.191589 0.949235 Al\n0.921063 0.390376 0.337986 Br\n0.421063 0.609624 0.162014 Br\n0.078937 0.609624 0.662014 Br\n0.578937 0.390376 0.837986 Br\n0.373799 0.246027 0.487031 Br\n0.873799 0.753973 0.012969 Br\n0.626201 0.753973 0.512969 Br\n0.126201 0.246027 0.987031 Br\n0.064549 0.922267 0.364968 Br\n0.564549 0.077733 0.135032 Br\n0.935451 0.077733 0.635032 Br\n0.435451 0.922267 0.864968 Br\n",
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"volume": 668.2648335540536,
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"formula_full": "Al4 Br12",
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{
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"created_at": "2022-09-04T14:48:26.198301Z",
"structure_string": "Al6 Br24\n1.0\n0.000000 9.492098 9.492098\n9.492098 0.000000 9.492098\n9.492098 9.492098 0.000000\nAl Br\n6 24\ndirect\n0.750000 0.250000 0.250000 Al\n0.750000 0.750000 0.250000 Al\n0.250000 0.750000 0.750000 Al\n0.750000 0.250000 0.750000 Al\n0.250000 0.250000 0.750000 Al\n0.250000 0.750000 0.250000 Al\n0.281970 0.919749 0.080251 Br\n0.080251 0.919749 0.718030 Br\n0.718030 0.919749 0.281970 Br\n0.919749 0.080251 0.281970 Br\n0.080251 0.281970 0.919749 Br\n0.718030 0.080251 0.919749 Br\n0.919749 0.281970 0.718030 Br\n0.218030 0.781970 0.419749 Br\n0.919749 0.718030 0.080251 Br\n0.281970 0.718030 0.919749 Br\n0.419749 0.218030 0.781970 Br\n0.781970 0.419749 0.218030 Br\n0.281970 0.080251 0.718030 Br\n0.718030 0.281970 0.080251 Br\n0.580251 0.781970 0.218030 Br\n0.419749 0.781970 0.580251 Br\n0.080251 0.718030 0.281970 Br\n0.781970 0.218030 0.580251 Br\n0.580251 0.419749 0.781970 Br\n0.580251 0.218030 0.419749 Br\n0.218030 0.419749 0.580251 Br\n0.218030 0.580251 0.781970 Br\n0.781970 0.580251 0.419749 Br\n0.419749 0.580251 0.218030 Br\n",
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{
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"structure_string": "Al30 C30\n1.0\n29.969771 0.000000 0.000000\n0.000000 8.066430 0.000000\n0.000000 0.051464 8.106499\nAl C\n30 30\ndirect\n0.302548 0.500000 0.500000 Al\n0.304088 0.169093 0.497385 Al\n0.304088 0.830907 0.502615 Al\n0.303036 0.500000 0.000000 Al\n0.303513 0.165823 0.997764 Al\n0.303513 0.834177 0.002236 Al\n0.346916 0.332716 0.745538 Al\n0.347577 0.999555 0.748311 Al\n0.351251 0.663315 0.748001 Al\n0.351251 0.336685 0.251999 Al\n0.347577 0.000445 0.251689 Al\n0.346916 0.667284 0.254462 Al\n0.399172 0.500000 0.500000 Al\n0.400662 0.169240 0.498506 Al\n0.400662 0.830760 0.501494 Al\n0.396921 0.500000 0.000000 Al\n0.394648 0.168143 0.000432 Al\n0.394648 0.831857 0.999568 Al\n0.441647 0.342544 0.765488 Al\n0.441759 0.997204 0.758636 Al\n0.458563 0.673759 0.736174 Al\n0.458563 0.326241 0.263826 Al\n0.441759 0.002796 0.241364 Al\n0.441647 0.657456 0.234512 Al\n0.499622 0.500000 0.500000 Al\n0.500037 0.175771 0.575350 Al\n0.500037 0.824229 0.424650 Al\n0.507623 0.500000 0.000000 Al\n0.491758 0.167353 0.000967 Al\n0.491758 0.832647 0.999033 Al\n0.556024 0.031145 0.588346 C\n0.556930 0.431477 0.799965 C\n0.560648 0.828524 0.987022 C\n0.560404 0.227582 0.181926 C\n0.554565 0.627082 0.379498 C\n0.554565 0.372918 0.620502 C\n0.560404 0.772418 0.818074 C\n0.560648 0.171476 0.012978 C\n0.556930 0.568523 0.200035 C\n0.556024 0.968855 0.411654 C\n0.581576 0.500000 0.500000 C\n0.581500 0.900695 0.699923 C\n0.585177 0.300435 0.900554 C\n0.585177 0.699565 0.099446 C\n0.581500 0.099305 0.300077 C\n0.582923 0.201652 0.601823 C\n0.583899 0.600626 0.801282 C\n0.585185 0.000000 0.000000 C\n0.583899 0.399374 0.198718 C\n0.582923 0.798348 0.398177 C\n0.601714 0.620064 0.625950 C\n0.603638 0.021922 0.824497 C\n0.605925 0.420222 0.026941 C\n0.603861 0.818275 0.229320 C\n0.601494 0.220785 0.428540 C\n0.601494 0.779215 0.571460 C\n0.603861 0.181725 0.770680 C\n0.605925 0.579778 0.973059 C\n0.603638 0.978078 0.175503 C\n0.601714 0.379936 0.374050 C\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Al-C",
"density": 0.9911751249278278,
"density_atomic": 0.030616329487626395,
"volume": 1959.7385122292021,
"volume_molar": 19.66970195572873,
"formula_full": "Al30 C30",
"formula_reduced": "AlC",
"formula_anonymous": "AB",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.84960618,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1126311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.865000Z",
"spacegroup": 3
},
{
"id": "mp-1065540",
"created_at": "2022-09-04T14:41:07.977753Z",
"structure_string": "Al1 C3\n1.0\n3.207929 0.000000 0.000000\n0.000000 3.207929 0.000000\n0.000000 0.000000 3.207929\nAl C\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Al-C",
"density": 3.1696361574580036,
"density_atomic": 0.12116738870428614,
"volume": 33.012182921282225,
"volume_molar": 4.970100308670739,
"formula_full": "Al1 C3",
"formula_reduced": "AlC3",
"formula_anonymous": "AB3",
"energy": -20.59392042,
"energy_per_atom": -5.148480105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.59392042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.250000Z",
"spacegroup": 221
}
]
}