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{
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"results": [
{
"id": "mp-728892",
"created_at": "2022-09-04T14:40:12.500271Z",
"structure_string": "Co4 H48 Br8 O48\n1.0\n10.813136 0.000000 0.000000\n0.000000 10.813136 0.000000\n0.000000 0.000000 10.813136\nCo H Br O\n4 48 8 48\ndirect\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.032073 0.580863 0.263910 H\n0.967927 0.080863 0.236090 H\n0.467927 0.419137 0.763910 H\n0.532073 0.919137 0.736090 H\n0.263910 0.032073 0.580863 H\n0.236090 0.967927 0.080863 H\n0.763910 0.467927 0.419137 H\n0.736090 0.532073 0.919137 H\n0.580863 0.263910 0.032073 H\n0.080863 0.236090 0.967927 H\n0.419137 0.763910 0.467927 H\n0.919137 0.736090 0.532073 H\n0.967927 0.419137 0.736090 H\n0.032073 0.919137 0.763910 H\n0.532073 0.580863 0.236090 H\n0.467927 0.080863 0.263910 H\n0.736090 0.967927 0.419137 H\n0.763910 0.032073 0.919137 H\n0.236090 0.532073 0.580863 H\n0.263910 0.467927 0.080863 H\n0.419137 0.736090 0.967927 H\n0.919137 0.763910 0.032073 H\n0.580863 0.236090 0.532073 H\n0.080863 0.263910 0.467927 H\n0.265489 0.433199 0.941638 H\n0.734511 0.933199 0.558362 H\n0.234511 0.566801 0.441638 H\n0.765489 0.066801 0.058362 H\n0.941638 0.265489 0.433199 H\n0.558362 0.734511 0.933199 H\n0.441638 0.234511 0.566801 H\n0.058362 0.765489 0.066801 H\n0.433199 0.941638 0.265489 H\n0.933199 0.558362 0.734511 H\n0.566801 0.441638 0.234511 H\n0.066801 0.058362 0.765489 H\n0.734511 0.566801 0.058362 H\n0.265489 0.066801 0.441638 H\n0.765489 0.433199 0.558362 H\n0.234511 0.933199 0.941638 H\n0.058362 0.734511 0.566801 H\n0.441638 0.265489 0.066801 H\n0.558362 0.765489 0.433199 H\n0.941638 0.234511 0.933199 H\n0.566801 0.058362 0.734511 H\n0.066801 0.441638 0.265489 H\n0.433199 0.558362 0.765489 H\n0.933199 0.941638 0.234511 H\n0.226371 0.773629 0.273629 Br\n0.773629 0.273629 0.226371 Br\n0.273629 0.226371 0.773629 Br\n0.726371 0.726371 0.726371 Br\n0.773629 0.226371 0.726371 Br\n0.226371 0.726371 0.773629 Br\n0.726371 0.773629 0.226371 Br\n0.273629 0.273629 0.273629 Br\n0.327097 0.646459 0.684891 O\n0.672903 0.146459 0.815109 O\n0.172903 0.353541 0.184891 O\n0.827097 0.853541 0.315109 O\n0.684891 0.327097 0.646459 O\n0.815109 0.672903 0.146459 O\n0.184891 0.172903 0.353541 O\n0.315109 0.827097 0.853541 O\n0.646459 0.684891 0.327097 O\n0.146459 0.815109 0.672903 O\n0.353541 0.184891 0.172903 O\n0.853541 0.315109 0.827097 O\n0.672903 0.353541 0.315109 O\n0.327097 0.853541 0.184891 O\n0.827097 0.646459 0.815109 O\n0.172903 0.146459 0.684891 O\n0.315109 0.672903 0.353541 O\n0.184891 0.327097 0.853541 O\n0.815109 0.827097 0.646459 O\n0.684891 0.172903 0.146459 O\n0.353541 0.315109 0.672903 O\n0.853541 0.184891 0.327097 O\n0.646459 0.815109 0.827097 O\n0.146459 0.684891 0.172903 O\n0.491593 0.498102 0.803535 O\n0.508407 0.998102 0.696465 O\n0.008407 0.501898 0.303535 O\n0.991593 0.001898 0.196465 O\n0.803535 0.491593 0.498102 O\n0.696465 0.508407 0.998102 O\n0.303535 0.008407 0.501898 O\n0.196465 0.991593 0.001898 O\n0.498102 0.803535 0.491593 O\n0.998102 0.696465 0.508407 O\n0.501898 0.303535 0.008407 O\n0.001898 0.196465 0.991593 O\n0.508407 0.501898 0.196465 O\n0.491593 0.001898 0.303535 O\n0.991593 0.498102 0.696465 O\n0.008407 0.998102 0.803535 O\n0.196465 0.508407 0.501898 O\n0.303535 0.491593 0.001898 O\n0.696465 0.991593 0.498102 O\n0.803535 0.008407 0.998102 O\n0.501898 0.196465 0.508407 O\n0.001898 0.303535 0.491593 O\n0.498102 0.696465 0.991593 O\n0.998102 0.803535 0.008407 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Co",
"H",
"Br",
"O"
],
"chemical_system": "Br-Co-H-O",
"density": 2.2213609932239473,
"density_atomic": 0.08542180807702007,
"volume": 1264.3141421523462,
"volume_molar": 7.049886786018591,
"formula_full": "Co4 H48 Br8 O48",
"formula_reduced": "CoH12(BrO6)2",
"formula_anonymous": "AB2C12D12",
"energy": -551.66491511,
"energy_per_atom": -5.108008473240741,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -512.13691511,
"band_gap": 3.5522,
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"is_magnetic": true,
"total_magnetization": 12.0139141,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.628000Z",
"spacegroup": 205
},
{
"id": "mp-510271",
"created_at": "2022-09-04T14:45:57.354471Z",
"structure_string": "Co4 H48 Br8 O24\n1.0\n-3.015004 5.103351 -2.918871\n0.544297 10.023339 21.203628\n6.559739 -0.028987 -0.798789\nCo H Br O\n4 48 8 24\ndirect\n0.000054 0.500163 0.500100 Co\n0.499947 0.749823 0.249885 Co\n0.999937 0.999823 0.999894 Co\n0.500061 0.250187 0.750115 Co\n0.141213 0.205265 0.063990 H\n0.641082 0.455336 0.814238 H\n0.140956 0.705231 0.564200 H\n0.641109 0.955143 0.314042 H\n0.358749 0.044746 0.685993 H\n0.858914 0.294853 0.435996 H\n0.359040 0.544760 0.185736 H\n0.858927 0.794663 0.935814 H\n0.083986 0.137616 0.053547 H\n0.583786 0.387699 0.803867 H\n0.083866 0.637593 0.553784 H\n0.584016 0.887473 0.303483 H\n0.416045 0.112405 0.696423 H\n0.915955 0.362513 0.446507 H\n0.416149 0.612404 0.196220 H\n0.916190 0.862292 0.946174 H\n0.329716 0.067027 0.349040 H\n0.829600 0.317293 0.098885 H\n0.328994 0.567037 0.848268 H\n0.829038 0.816801 0.598439 H\n0.781496 0.182933 0.012305 H\n0.281527 0.433185 0.762155 H\n0.781253 0.682945 0.512041 H\n0.281253 0.932641 0.262075 H\n0.170453 0.182974 0.401088 H\n0.671004 0.433196 0.151661 H\n0.170952 0.682951 0.901627 H\n0.670233 0.932715 0.650994 H\n0.718474 0.067100 0.737735 H\n0.218803 0.317338 0.487913 H\n0.718776 0.567053 0.238080 H\n0.218435 0.816802 0.987719 H\n0.416834 0.054854 0.161136 H\n0.916975 0.305054 0.911128 H\n0.416962 0.554754 0.661022 H\n0.916949 0.804559 0.411112 H\n0.606358 0.195239 0.112299 H\n0.106428 0.445457 0.862265 H\n0.606250 0.695252 0.612298 H\n0.106078 0.945011 0.361937 H\n0.083089 0.195169 0.588855 H\n0.583062 0.445442 0.338923 H\n0.083022 0.695234 0.088940 H\n0.583115 0.944933 0.838892 H\n0.893683 0.054772 0.637934 H\n0.393889 0.304988 0.387849 H\n0.893825 0.554745 0.137903 H\n0.393485 0.804535 0.887522 H\n0.795100 0.039104 0.244318 Br\n0.295024 0.289380 0.993657 Br\n0.794738 0.539398 0.744832 Br\n0.294667 0.789319 0.493903 Br\n0.704922 0.210799 0.506345 Br\n0.205331 0.460758 0.255268 Br\n0.705356 0.710559 0.006009 Br\n0.204866 0.960730 0.755580 Br\n0.062271 0.175384 0.113040 O\n0.562051 0.425470 0.863278 O\n0.062083 0.675349 0.613312 O\n0.562060 0.925229 0.362850 O\n0.437846 0.074629 0.637098 O\n0.937824 0.324764 0.387022 O\n0.438035 0.574653 0.136767 O\n0.937832 0.824524 0.886646 O\n0.280689 0.060981 0.183467 O\n0.780819 0.311295 0.933333 O\n0.280625 0.561078 0.682779 O\n0.780592 0.810777 0.432930 O\n0.621987 0.188993 0.969784 O\n0.122003 0.439228 0.719711 O\n0.621683 0.688901 0.469687 O\n0.121659 0.938598 0.219425 O\n0.219311 0.189031 0.566656 O\n0.719466 0.439245 0.317173 O\n0.219319 0.688903 0.067113 O\n0.719170 0.938671 0.816552 O\n0.878007 0.061063 0.780415 O\n0.378344 0.311333 0.530396 O\n0.878366 0.561100 0.280517 O\n0.377962 0.810779 0.030087 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
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"H",
"Br",
"O"
],
"chemical_system": "Br-Co-H-O",
"density": 2.34361052487118,
"density_atomic": 0.09068384014847052,
"volume": 926.2951355221888,
"volume_molar": 6.640809156449878,
"formula_full": "Co4 H48 Br8 O24",
"formula_reduced": "CoH12(BrO3)2",
"formula_anonymous": "AB2C6D12",
"energy": -424.63095453,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.199000Z",
"spacegroup": 12
},
{
"id": "mp-1198550",
"created_at": "2022-09-04T14:48:12.597433Z",
"structure_string": "Co4 H44 C2 N16 O24\n1.0\n7.477494 -0.003924 -2.591090\n-1.172061 9.599681 -2.459747\n0.021989 0.073588 11.058168\nCo H C N O\n4 44 2 16 24\ndirect\n0.238001 0.854265 0.139166 Co\n0.761999 0.145735 0.860834 Co\n0.178443 0.780896 0.355142 Co\n0.821557 0.219104 0.644858 Co\n0.010306 0.668265 0.118654 H\n0.989694 0.331735 0.881346 H\n0.298710 0.006907 0.358516 H\n0.701290 0.993093 0.641484 H\n0.482744 0.697129 0.191331 H\n0.517256 0.302871 0.808669 H\n0.432088 0.700813 0.036514 H\n0.567912 0.299187 0.963486 H\n0.567085 0.831574 0.155570 H\n0.432915 0.168426 0.844430 H\n0.201996 0.762614 0.891955 H\n0.798004 0.237386 0.108045 H\n0.025363 0.703993 0.924753 H\n0.974637 0.296007 0.075247 H\n0.050786 0.866733 0.917580 H\n0.949214 0.133267 0.082420 H\n0.480977 0.028177 0.144352 H\n0.519023 0.971823 0.855648 H\n0.292207 0.032240 0.023481 H\n0.707793 0.967760 0.976519 H\n0.318484 0.109047 0.181961 H\n0.681516 0.890953 0.818039 H\n0.371325 0.586150 0.342695 H\n0.628675 0.413850 0.657305 H\n0.500918 0.731843 0.438997 H\n0.499082 0.268157 0.561003 H\n0.379011 0.642926 0.497232 H\n0.620989 0.357074 0.502768 H\n0.890323 0.641697 0.302146 H\n0.109677 0.358303 0.697854 H\n0.047958 0.540164 0.349522 H\n0.952042 0.459836 0.650478 H\n0.999425 0.660311 0.461161 H\n0.000575 0.339689 0.538839 H\n0.141168 0.956219 0.545994 H\n0.858832 0.043781 0.454006 H\n0.233091 0.827610 0.604014 H\n0.766909 0.172390 0.395986 H\n0.356603 0.943130 0.572577 H\n0.643397 0.056870 0.427423 H\n0.680911 0.578083 0.947569 H\n0.319089 0.421917 0.052431 H\n0.824650 0.482431 0.923158 H\n0.175350 0.517569 0.076842 H\n0.916497 0.927874 0.200636 C\n0.083503 0.072126 0.799364 C\n0.452895 0.762211 0.130302 N\n0.547105 0.237789 0.869698 N\n0.119282 0.787608 0.947221 N\n0.880718 0.212392 0.052779 N\n0.343878 0.023332 0.119835 N\n0.656122 0.976668 0.880165 N\n0.378446 0.674700 0.414786 N\n0.621554 0.325300 0.585214 N\n0.014465 0.639834 0.369165 N\n0.985535 0.360166 0.630835 N\n0.232268 0.886318 0.539177 N\n0.767732 0.113682 0.460823 N\n0.376653 0.599135 0.743640 N\n0.623347 0.400865 0.256360 N\n0.817260 0.734284 0.626288 N\n0.182740 0.265716 0.373712 N\n0.140828 0.688675 0.170730 O\n0.859172 0.311325 0.829270 O\n0.339576 0.915401 0.330721 O\n0.660424 0.084599 0.669279 O\n0.024832 0.946242 0.136067 O\n0.975168 0.053758 0.863933 O\n0.967430 0.876607 0.303381 O\n0.032570 0.123393 0.696619 O\n0.757777 0.963170 0.161540 O\n0.242223 0.036830 0.838460 O\n0.364057 0.727777 0.781270 O\n0.635943 0.272223 0.218730 O\n0.424367 0.529295 0.830460 O\n0.575633 0.470705 0.169540 O\n0.341414 0.539134 0.622789 O\n0.658586 0.460866 0.377211 O\n0.953214 0.670705 0.623494 O\n0.046786 0.329295 0.376506 O\n0.771529 0.821410 0.556895 O\n0.228471 0.178590 0.443105 O\n0.728235 0.711418 0.697052 O\n0.271765 0.288582 0.302948 O\n0.811055 0.572333 0.979263 O\n0.188945 0.427667 0.020737 O\n",
"nsites": 90,
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"elements": [
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],
"chemical_system": "C-Co-H-N-O",
"density": 1.9033055025875345,
"density_atomic": 0.11308723607510991,
"volume": 795.8457835172848,
"volume_molar": 5.325217035103973,
"formula_full": "Co4 H44 C2 N16 O24",
"formula_reduced": "Co2H22C(N2O3)4",
"formula_anonymous": "AB2C8D12E22",
"energy": -526.93910333,
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"updated_at": "2021-11-28T01:38:34.790000Z",
"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:43:15.037769Z",
"structure_string": "Co4 H32 Cl8 O16\n1.0\n10.794116 0.000000 0.000000\n0.000000 6.146968 0.000000\n0.000000 1.136937 12.691381\nCo H Cl O\n4 32 8 16\ndirect\n0.622941 0.099382 0.748937 Co\n0.122941 0.900618 0.751063 Co\n0.377059 0.900618 0.251063 Co\n0.877059 0.099382 0.248937 Co\n0.715515 0.456288 0.633350 H\n0.215515 0.543712 0.866650 H\n0.284485 0.543712 0.366650 H\n0.784485 0.456288 0.133350 H\n0.763506 0.853543 0.673528 H\n0.263506 0.146457 0.826472 H\n0.236494 0.146457 0.326472 H\n0.736494 0.853543 0.173528 H\n0.390789 0.045838 0.724704 H\n0.890789 0.954162 0.775296 H\n0.609211 0.954162 0.275296 H\n0.109211 0.045838 0.224704 H\n0.624608 0.043605 0.949449 H\n0.124608 0.956395 0.550551 H\n0.375392 0.956395 0.050551 H\n0.875392 0.043605 0.449449 H\n0.303361 0.405874 0.570382 H\n0.803361 0.594126 0.929618 H\n0.696639 0.594126 0.429618 H\n0.196639 0.405874 0.070382 H\n0.492405 0.997492 0.528953 H\n0.992405 0.002508 0.971047 H\n0.507595 0.002508 0.471047 H\n0.007595 0.997492 0.028953 H\n0.482667 0.779519 0.078935 H\n0.982667 0.220481 0.421065 H\n0.517333 0.220481 0.921065 H\n0.017333 0.779519 0.578935 H\n0.253879 0.555495 0.746070 H\n0.753879 0.444505 0.753930 H\n0.746121 0.444505 0.253930 H\n0.246121 0.555495 0.246070 H\n0.882736 0.470115 0.882530 Cl\n0.382736 0.529885 0.617470 Cl\n0.117264 0.529885 0.117470 Cl\n0.617264 0.470115 0.382530 Cl\n0.825754 0.740234 0.529045 Cl\n0.325754 0.259766 0.970955 Cl\n0.174246 0.259766 0.470955 Cl\n0.674246 0.740234 0.029045 Cl\n0.689060 0.400785 0.704478 O\n0.189060 0.599215 0.795522 O\n0.310940 0.599215 0.295522 O\n0.810940 0.400785 0.204478 O\n0.756040 0.921128 0.740879 O\n0.256040 0.078872 0.759121 O\n0.243960 0.078872 0.259121 O\n0.743960 0.921128 0.240879 O\n0.480880 0.004181 0.710748 O\n0.980880 0.995819 0.789252 O\n0.519120 0.995819 0.289252 O\n0.019120 0.004181 0.210748 O\n0.601557 0.172981 0.900079 O\n0.101557 0.827019 0.599921 O\n0.398443 0.827019 0.099921 O\n0.898443 0.172981 0.400079 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Co",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-O",
"density": 1.5925356757397096,
"density_atomic": 0.07125155308405917,
"volume": 842.086907624524,
"volume_molar": 8.451943149780002,
"formula_full": "Co4 H32 Cl8 O16",
"formula_reduced": "CoH8(ClO2)2",
"formula_anonymous": "AB2C4D8",
"energy": -291.87195652,
"energy_per_atom": -4.864532608666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.41595652,
"band_gap": 1.9103,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9976957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.318000Z",
"spacegroup": 14
}
]
}