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{
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{
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"structure_string": "Co4 Sb4 P8 O32\n1.0\n0.004423 6.067068 0.001299\n0.113483 0.001631 10.198648\n10.085383 0.005325 -4.975026\nCo Sb P O\n4 4 8 32\ndirect\n0.749962 0.839887 0.239879 Co\n0.252520 0.167263 0.762852 Co\n0.750405 0.318311 0.206052 Co\n0.250081 0.698322 0.802077 Co\n0.249730 0.610648 0.272574 Sb\n0.250442 0.120675 0.282907 Sb\n0.749924 0.387037 0.724411 Sb\n0.746955 0.882107 0.718244 Sb\n0.250319 0.251646 0.086603 P\n0.249464 0.739541 0.096098 P\n0.750310 0.742908 0.912219 P\n0.751113 0.262973 0.904304 P\n0.749944 0.643134 0.399950 P\n0.750121 0.146805 0.405188 P\n0.250099 0.356736 0.599344 P\n0.249048 0.853171 0.596482 P\n0.752455 0.365317 0.048748 O\n0.754532 0.828023 0.059837 O\n0.248046 0.640370 0.950223 O\n0.248389 0.165643 0.938610 O\n0.251064 0.419290 0.117239 O\n0.250869 0.899334 0.125359 O\n0.750769 0.576330 0.881260 O\n0.749647 0.103520 0.876876 O\n0.749791 0.273229 0.369125 O\n0.748423 0.784363 0.387375 O\n0.257263 0.729124 0.636225 O\n0.250092 0.212682 0.608249 O\n0.251062 0.341184 0.458664 O\n0.245533 0.792739 0.440076 O\n0.753027 0.662113 0.541485 O\n0.749370 0.201630 0.560840 O\n0.049871 0.217354 0.155860 O\n0.055261 0.700926 0.175479 O\n0.451552 0.216427 0.154423 O\n0.444295 0.700302 0.174691 O\n0.549062 0.779243 0.845325 O\n0.555783 0.299984 0.824915 O\n0.947906 0.778196 0.840874 O\n0.945217 0.298495 0.823021 O\n0.955811 0.541254 0.322447 O\n0.950117 0.040030 0.349200 O\n0.542432 0.542042 0.324534 O\n0.551158 0.039487 0.348792 O\n0.040617 0.454993 0.674563 O\n0.046054 0.957051 0.652817 O\n0.458270 0.455462 0.675772 O\n0.445822 0.962695 0.647910 O\n",
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{
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{
"id": "mp-1217569",
"created_at": "2022-09-04T14:40:15.922723Z",
"structure_string": "Tb2 Al2 Cu2\n1.0\n-2.722528 2.726038 3.754726\n2.722528 -2.726038 3.754726\n2.722528 2.726038 -3.754726\nTb Al Cu\n2 2 2\ndirect\n0.124012 0.874012 0.250000 Tb\n0.875988 0.125988 0.750000 Tb\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n",
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{
"id": "mp-1206633",
"created_at": "2022-09-04T14:40:15.935239Z",
"structure_string": "Co1 Cl6\n1.0\n5.030051 -6.425303 0.000000\n5.030051 6.425303 0.000000\n0.000000 0.000000 43.411698\nCo Cl\n1 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.249980 Cl\n0.000000 0.000000 0.750020 Cl\n0.267684 0.035593 0.000000 Cl\n0.732316 0.964407 0.000000 Cl\n0.035593 0.267684 0.000000 Cl\n0.964407 0.732316 0.000000 Cl\n",
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{
"id": "mp-1219110",
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"structure_string": "Sm2 Al2 Zn2\n1.0\n2.281034 5.267251 0.000000\n-2.281034 5.267251 0.000000\n0.000000 5.045602 5.382757\nSm Al Zn\n2 2 2\ndirect\n0.534803 0.534803 0.212077 Sm\n0.465197 0.465197 0.787923 Sm\n0.163426 0.163426 0.388560 Al\n0.836574 0.836574 0.611440 Al\n0.836775 0.836775 0.215428 Zn\n0.163225 0.163225 0.784572 Zn\n",
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{
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"structure_string": "Ca12 Ge8 P16\n1.0\n17.572168 0.000000 0.000000\n0.000000 7.088522 0.000000\n0.000000 2.648224 6.640003\nCa Ge P\n12 8 16\ndirect\n0.316950 0.011985 0.785077 Ca\n0.816950 0.488015 0.214923 Ca\n0.060117 0.011754 0.742582 Ca\n0.183050 0.511985 0.785077 Ca\n0.439762 0.995908 0.262419 Ca\n0.939762 0.504092 0.737581 Ca\n0.560238 0.004092 0.737581 Ca\n0.060238 0.495908 0.262419 Ca\n0.439883 0.511754 0.742582 Ca\n0.939883 0.988246 0.257418 Ca\n0.560117 0.488246 0.257418 Ca\n0.683050 0.988015 0.214923 Ca\n0.874499 0.030208 0.790949 Ge\n0.125501 0.969792 0.209051 Ge\n0.625501 0.530208 0.790949 Ge\n0.242449 0.084699 0.319557 Ge\n0.742449 0.415301 0.680443 Ge\n0.757551 0.915301 0.680443 Ge\n0.257551 0.584699 0.319557 Ge\n0.374499 0.469792 0.209051 Ge\n0.434123 0.253739 0.501658 P\n0.685051 0.723158 0.965557 P\n0.814949 0.223158 0.965557 P\n0.314949 0.276842 0.034443 P\n0.303164 0.772510 0.512516 P\n0.803164 0.727490 0.487484 P\n0.696836 0.227490 0.487484 P\n0.196836 0.272510 0.512516 P\n0.058687 0.251583 0.003545 P\n0.185051 0.776842 0.034443 P\n0.558687 0.248417 0.996455 P\n0.941313 0.748417 0.996455 P\n0.934123 0.246261 0.498342 P\n0.565877 0.746261 0.498342 P\n0.065877 0.753739 0.501658 P\n0.441313 0.751583 0.003545 P\n",
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{
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -44.85812261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.631000Z",
"spacegroup": 216
},
{
"id": "mp-627043",
"created_at": "2022-09-04T14:40:15.851554Z",
"structure_string": "Ba8 H16 O16\n1.0\n6.869420 0.000000 0.000000\n-0.150744 8.139824 0.000000\n-1.331916 -0.069049 9.398103\nBa H O\n8 16 16\ndirect\n0.736468 0.861820 0.097776 Ba\n0.241628 0.644125 0.600192 Ba\n0.243403 0.147059 0.903042 Ba\n0.742904 0.351119 0.405774 Ba\n0.709861 0.924601 0.653734 Ba\n0.216750 0.553495 0.170934 Ba\n0.279415 0.038300 0.321881 Ba\n0.789243 0.445839 0.815627 Ba\n0.813610 0.952716 0.374137 H\n0.141144 0.615165 0.879753 H\n0.366513 0.106058 0.621641 H\n0.693350 0.454339 0.114690 H\n0.656553 0.155313 0.824494 H\n0.092212 0.315128 0.314118 H\n0.227903 0.844686 0.023003 H\n0.722085 0.645539 0.510246 H\n0.887659 0.181986 0.064618 H\n0.376797 0.326015 0.546277 H\n0.879794 0.765958 0.874638 H\n0.543067 0.761261 0.357031 H\n0.048368 0.147227 0.626535 H\n0.550024 0.219504 0.128841 H\n0.952157 0.712659 0.376328 H\n0.461702 0.651197 0.875054 H\n0.684486 0.004961 0.369592 O\n0.191463 0.501160 0.875859 O\n0.311044 0.992448 0.616450 O\n0.805297 0.531109 0.114928 O\n0.646691 0.129250 0.922994 O\n0.142749 0.371427 0.403964 O\n0.346604 0.869073 0.091935 O\n0.849764 0.629970 0.575224 O\n0.013447 0.161111 0.124597 O\n0.498302 0.315031 0.614251 O\n0.013070 0.811729 0.883272 O\n0.499321 0.660579 0.400146 O\n0.942806 0.192619 0.674234 O\n0.461451 0.289195 0.173255 O\n0.030120 0.791295 0.328923 O\n0.561787 0.704074 0.824665 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 4.331385317524144,
"density_atomic": 0.07611753333147497,
"volume": 525.5031035465754,
"volume_molar": 7.911634148435832,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -229.19501797,
"energy_per_atom": -5.729875449250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.20301797,
"band_gap": 4.1934000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.467000Z",
"spacegroup": 1
}
]
}