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{
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{
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{
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"structure_string": "Na4 Ga4 P8 O28\n1.0\n7.923065 0.000000 0.000000\n0.000000 7.374088 0.000000\n0.000000 3.610737 8.867380\nNa Ga P O\n4 4 8 28\ndirect\n0.525008 0.710394 0.297148 Na\n0.474992 0.289606 0.702852 Na\n0.025008 0.289606 0.202852 Na\n0.974992 0.710394 0.797148 Na\n0.993199 0.741928 0.249149 Ga\n0.006801 0.258072 0.750851 Ga\n0.493199 0.258072 0.250851 Ga\n0.506801 0.741928 0.749149 Ga\n0.289526 0.671966 0.046341 P\n0.710474 0.328034 0.953659 P\n0.789526 0.328034 0.453659 P\n0.210474 0.671966 0.546341 P\n0.745698 0.925917 0.455526 P\n0.254302 0.074083 0.544474 P\n0.245698 0.074083 0.044474 P\n0.754302 0.925917 0.955526 P\n0.347821 0.876591 0.059933 O\n0.652179 0.123409 0.940067 O\n0.847821 0.123409 0.440067 O\n0.152179 0.876591 0.559933 O\n0.915831 0.469808 0.348709 O\n0.084169 0.530192 0.651291 O\n0.415831 0.530192 0.151291 O\n0.584169 0.469808 0.848709 O\n0.605637 0.364155 0.396891 O\n0.394363 0.635845 0.603109 O\n0.105637 0.635845 0.103109 O\n0.894363 0.364155 0.896891 O\n0.866540 0.815426 0.394180 O\n0.133460 0.184574 0.605820 O\n0.366540 0.184574 0.105820 O\n0.633460 0.815426 0.894180 O\n0.786932 0.808939 0.122694 O\n0.213068 0.191061 0.877306 O\n0.286932 0.191061 0.377306 O\n0.713068 0.808939 0.622694 O\n0.583565 0.989147 0.360988 O\n0.416435 0.010853 0.639012 O\n0.083565 0.010853 0.139012 O\n0.916435 0.989147 0.860988 O\n0.702730 0.306850 0.118737 O\n0.297270 0.693150 0.881263 O\n0.202730 0.693150 0.381263 O\n0.797270 0.306850 0.618737 O\n",
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{
"id": "mp-6822",
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"structure_string": "Na2 Ga2 Si4 O12\n1.0\n4.412319 4.859810 0.000000\n-4.412319 4.859810 0.000000\n0.000000 1.647039 5.084086\nNa Ga Si O\n2 2 4 12\ndirect\n0.700911 0.299089 0.750000 Na\n0.299089 0.700911 0.250000 Na\n0.099964 0.900036 0.750000 Ga\n0.900036 0.099964 0.250000 Ga\n0.800104 0.618684 0.230776 Si\n0.199896 0.381316 0.769224 Si\n0.381316 0.199896 0.269224 Si\n0.618684 0.800104 0.730776 Si\n0.359942 0.342894 0.492270 O\n0.657106 0.640058 0.007730 O\n0.640058 0.657106 0.507730 O\n0.342894 0.359942 0.992270 O\n0.616474 0.101720 0.198428 O\n0.898280 0.383526 0.301572 O\n0.383526 0.898280 0.801572 O\n0.101720 0.616474 0.698428 O\n0.033611 0.190395 0.867119 O\n0.809605 0.966389 0.632881 O\n0.966389 0.809605 0.132881 O\n0.190395 0.033611 0.367119 O\n",
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{
"id": "mp-867234",
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"structure_string": "Tb1 Mg1 Hg2\n1.0\n0.000000 3.604215 3.604215\n3.604215 0.000000 3.604215\n3.604215 3.604215 0.000000\nTb Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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{
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"structure_string": "H28 C4 N16 O10\n1.0\n0.000000 0.000000 4.831254\n9.406279 0.000000 2.415627\n0.000000 12.557110 2.415627\nH C N O\n28 4 16 10\ndirect\n0.785481 0.032025 0.583511 H\n0.401017 0.967975 0.416489 H\n0.567506 0.467975 0.083511 H\n0.118992 0.532025 0.916489 H\n0.711766 0.196772 0.518105 H\n0.426643 0.803228 0.481895 H\n0.658538 0.303228 0.018105 H\n0.979871 0.696772 0.981895 H\n0.103262 0.343312 0.678803 H\n0.125377 0.656688 0.321197 H\n0.196574 0.156688 0.178803 H\n0.532065 0.843312 0.821197 H\n0.881746 0.383456 0.579714 H\n0.844916 0.616544 0.420286 H\n0.015202 0.116544 0.079714 H\n0.211460 0.883456 0.920286 H\n0.197949 0.114907 0.755633 H\n0.068489 0.885093 0.244367 H\n0.062857 0.385093 0.255633 H\n0.703582 0.614907 0.744367 H\n0.042463 0.987989 0.707651 H\n0.738104 0.012011 0.292349 H\n0.780453 0.512011 0.207651 H\n0.500114 0.487989 0.792349 H\n0.386381 0.544479 0.552025 H\n0.482884 0.455521 0.447975 H\n0.680860 0.955521 0.052025 H\n0.688405 0.044479 0.947975 H\n0.968461 0.177144 0.633356 C\n0.778960 0.822856 0.366644 C\n0.895604 0.322856 0.133356 C\n0.351817 0.677144 0.866644 C\n0.063501 0.756305 0.622538 N\n0.442344 0.243695 0.377462 N\n0.569806 0.743695 0.122538 N\n0.436039 0.256305 0.877462 N\n0.822375 0.130591 0.568577 N\n0.521543 0.869409 0.431423 N\n0.702966 0.369409 0.068577 N\n0.140952 0.630591 0.931423 N\n0.991480 0.311757 0.628295 N\n0.931532 0.688243 0.371705 N\n0.053237 0.188243 0.128295 N\n0.369775 0.811757 0.871705 N\n0.097435 0.083922 0.700197 N\n0.881554 0.916078 0.299803 N\n0.931356 0.416078 0.200197 N\n0.547632 0.583922 0.799803 N\n0.052743 0.627345 0.636139 O\n0.316227 0.372655 0.363861 O\n0.430088 0.872655 0.136139 O\n0.438882 0.127345 0.863861 O\n0.862170 0.845581 0.681151 O\n0.388902 0.154419 0.318849 O\n0.457751 0.654419 0.181151 O\n0.293321 0.345581 0.818849 O\n0.563896 0.500000 0.500000 O\n0.813896 0.000000 0.000000 O\n",
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{
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{
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"id": "mp-863354",
"created_at": "2022-09-04T14:42:56.398419Z",
"structure_string": "Co4 Sn4 P8 O32\n1.0\n-0.028427 0.002365 4.975615\n10.084660 6.023818 -0.050473\n-10.092679 6.036931 0.056323\nCo Sn P O\n4 4 8 32\ndirect\n0.941527 0.764771 0.487227 Co\n0.059075 0.235427 0.512866 Co\n0.943378 0.262223 0.987868 Co\n0.058008 0.735834 0.013922 Co\n0.457577 0.486251 0.264190 Sn\n0.457815 0.986779 0.763729 Sn\n0.542212 0.514186 0.735949 Sn\n0.543117 0.013195 0.235750 Sn\n0.407330 0.172649 0.077191 P\n0.410601 0.672828 0.576587 P\n0.591065 0.827217 0.922965 P\n0.589249 0.327217 0.423293 P\n0.897592 0.577234 0.172283 P\n0.898022 0.078256 0.672282 P\n0.101849 0.422679 0.827981 P\n0.103189 0.921862 0.327455 P\n0.674584 0.399365 0.346869 O\n0.674432 0.901450 0.848277 O\n0.324958 0.600655 0.652912 O\n0.323596 0.098671 0.151858 O\n0.708393 0.181026 0.067667 O\n0.712456 0.679870 0.566951 O\n0.290163 0.818653 0.932743 O\n0.287345 0.320173 0.432900 O\n0.202465 0.563901 0.186976 O\n0.202933 0.064520 0.686184 O\n0.797518 0.436691 0.812910 O\n0.798439 0.935520 0.313232 O\n0.144978 0.350098 0.902580 O\n0.152899 0.848681 0.401162 O\n0.851364 0.650093 0.098129 O\n0.848024 0.151033 0.598200 O\n0.264196 0.106727 0.940648 O\n0.265190 0.605688 0.441038 O\n0.264540 0.309299 0.143050 O\n0.269460 0.809939 0.641090 O\n0.735269 0.691043 0.856853 O\n0.730486 0.190137 0.358518 O\n0.736014 0.893713 0.059036 O\n0.734377 0.394286 0.558795 O\n0.749896 0.440460 0.111936 O\n0.749723 0.941113 0.611353 O\n0.747343 0.639282 0.308566 O\n0.749650 0.139075 0.808935 O\n0.252913 0.360733 0.691859 O\n0.252221 0.861032 0.190625 O\n0.251050 0.559539 0.888247 O\n0.251518 0.058925 0.388362 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-O-P-Sn",
"density": 4.032983378106519,
"density_atomic": 0.07928658527561572,
"volume": 605.3987548226801,
"volume_molar": 7.595409411397726,
"formula_full": "Co4 Sn4 P8 O32",
"formula_reduced": "CoSn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -357.61342958,
"energy_per_atom": -7.450279782916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.07742958,
"band_gap": 1.8086,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.971000Z",
"spacegroup": 11
},
{
"id": "mp-1207762",
"created_at": "2022-09-04T14:42:56.401336Z",
"structure_string": "Y8 Pt2\n1.0\n-5.535602 -5.535602 0.000000\n-5.535602 0.000000 -5.535602\n0.000000 -5.535602 -5.535602\nY Pt\n8 2\ndirect\n0.610998 0.610998 0.610998 Y\n0.167007 0.610998 0.610998 Y\n0.610998 0.167007 0.610998 Y\n0.582993 0.139002 0.139002 Y\n0.139002 0.139002 0.139002 Y\n0.610998 0.610998 0.167007 Y\n0.139002 0.582993 0.139002 Y\n0.139002 0.139002 0.582993 Y\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Y",
"Pt"
],
"chemical_system": "Pt-Y",
"density": 5.3910757856885825,
"density_atomic": 0.029476467213318473,
"volume": 339.25368083057316,
"volume_molar": 20.43033419309825,
"formula_full": "Y8 Pt2",
"formula_reduced": "Y4Pt",
"formula_anonymous": "AB4",
"energy": -64.20256652,
"energy_per_atom": -6.420256652000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.20256652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2294038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.046000Z",
"spacegroup": 227
}
]
}