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{
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"results": [
{
"id": "mp-759967",
"created_at": "2022-09-04T14:42:08.413848Z",
"structure_string": "K2 Li2 Mn2 P6 H2 O20\n1.0\n7.367615 0.000000 0.000000\n2.210946 7.107101 0.000000\n2.825923 2.463057 8.804843\nK Li Mn P H O\n2 2 2 6 2 20\ndirect\n0.426028 0.549290 0.193367 K\n0.586218 0.437246 0.789769 K\n0.354804 0.767003 0.483643 Li\n0.998412 0.122984 0.510964 Li\n0.006020 0.491515 0.003602 Mn\n0.503509 0.035854 0.504695 Mn\n0.248572 0.103373 0.221818 P\n0.167795 0.304639 0.691197 P\n0.164718 0.880908 0.799788 P\n0.839768 0.119666 0.198210 P\n0.812237 0.700164 0.306617 P\n0.751784 0.883923 0.788431 P\n0.985583 0.517198 0.481633 H\n0.526204 0.992071 0.981335 H\n0.014847 0.083039 0.279142 O\n0.996443 0.628381 0.380946 O\n0.245427 0.314453 0.129526 O\n0.177128 0.082270 0.814768 O\n0.274001 0.052927 0.387449 O\n0.158228 0.436193 0.785434 O\n0.357420 0.293055 0.569729 O\n0.150526 0.730098 0.949568 O\n0.372464 0.948835 0.141220 O\n0.655613 0.187989 0.305888 O\n0.329384 0.824184 0.671224 O\n0.616997 0.037571 0.877682 O\n0.871362 0.253780 0.041102 O\n0.626450 0.736549 0.426688 O\n0.813304 0.573705 0.211892 O\n0.716206 0.939561 0.630327 O\n0.848567 0.907279 0.186814 O\n0.757978 0.677533 0.886039 O\n0.989406 0.340904 0.622889 O\n0.967824 0.938266 0.737216 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "H-K-Li-Mn-O-P",
"density": 2.5564939192367913,
"density_atomic": 0.07374590165531826,
"volume": 461.04256964560494,
"volume_molar": 8.166068384582166,
"formula_full": "K2 Li2 Mn2 P6 H2 O20",
"formula_reduced": "KLiMnP3HO10",
"formula_anonymous": "ABCDE3F10",
"energy": -247.69629973,
"energy_per_atom": -7.28518528617647,
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"band_gap": 3.4165,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.567000Z",
"spacegroup": 1
},
{
"id": "mp-505716",
"created_at": "2022-09-04T14:42:08.292091Z",
"structure_string": "Pu2 H36 C6 S6 O36 F18\n1.0\n7.035502 -12.185847 0.000000\n7.035502 12.185847 0.000000\n0.000000 0.000000 7.385382\nPu H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.097991 0.455195 0.642487 H\n0.642796 0.097991 0.142487 H\n0.455195 0.357204 0.142487 H\n0.544805 0.642796 0.642487 H\n0.357204 0.902009 0.642487 H\n0.902009 0.544805 0.142487 H\n0.902009 0.544805 0.357513 H\n0.357204 0.902009 0.857513 H\n0.544805 0.642796 0.857513 H\n0.455195 0.357204 0.357513 H\n0.642796 0.097991 0.357513 H\n0.097991 0.455195 0.857513 H\n0.275577 0.506463 0.421335 H\n0.769114 0.275577 0.921335 H\n0.506463 0.230886 0.921335 H\n0.493537 0.769114 0.421335 H\n0.230886 0.724423 0.421335 H\n0.724423 0.493537 0.921335 H\n0.724423 0.493537 0.578665 H\n0.230886 0.724423 0.078665 H\n0.493537 0.769114 0.078665 H\n0.506463 0.230886 0.578665 H\n0.769114 0.275577 0.578665 H\n0.275577 0.506463 0.078665 H\n0.362927 0.492864 0.535076 H\n0.870063 0.362927 0.035076 H\n0.492864 0.129937 0.035076 H\n0.507136 0.870063 0.535076 H\n0.129937 0.637073 0.535076 H\n0.637073 0.507136 0.035076 H\n0.637073 0.507136 0.464924 H\n0.129937 0.637073 0.964924 H\n0.507136 0.870063 0.964924 H\n0.492864 0.129937 0.464924 H\n0.870063 0.362927 0.464924 H\n0.362927 0.492864 0.964924 H\n0.005877 0.229127 0.250000 C\n0.776750 0.005877 0.750000 C\n0.229127 0.223250 0.750000 C\n0.770873 0.776750 0.250000 C\n0.223250 0.994123 0.250000 C\n0.994123 0.770873 0.750000 C\n0.058459 0.380363 0.250000 S\n0.678096 0.058459 0.750000 S\n0.380363 0.321904 0.750000 S\n0.619637 0.678096 0.250000 S\n0.321904 0.941541 0.250000 S\n0.941541 0.619637 0.750000 S\n0.142642 0.491325 0.750000 O\n0.651317 0.142642 0.250000 O\n0.491325 0.348683 0.250000 O\n0.508675 0.651317 0.750000 O\n0.348683 0.857358 0.750000 O\n0.857358 0.508675 0.250000 O\n0.336892 0.544510 0.507372 O\n0.792382 0.336892 0.007372 O\n0.544510 0.207618 0.007372 O\n0.455490 0.792382 0.507372 O\n0.207618 0.663108 0.507372 O\n0.663108 0.455490 0.007372 O\n0.663108 0.455490 0.492628 O\n0.207618 0.663108 0.992628 O\n0.455490 0.792382 0.992628 O\n0.544510 0.207618 0.492628 O\n0.792382 0.336892 0.492628 O\n0.336892 0.544510 0.992628 O\n0.014651 0.399374 0.417503 O\n0.615276 0.014651 0.917503 O\n0.399374 0.384724 0.917503 O\n0.600626 0.615276 0.417503 O\n0.384724 0.985349 0.417503 O\n0.985349 0.600626 0.917503 O\n0.985349 0.600626 0.582497 O\n0.384724 0.985349 0.082497 O\n0.600626 0.615276 0.082497 O\n0.399374 0.384724 0.582497 O\n0.615276 0.014651 0.582497 O\n0.014651 0.399374 0.082497 O\n0.178146 0.429190 0.250000 O\n0.748956 0.178146 0.750000 O\n0.429190 0.251044 0.750000 O\n0.570810 0.748956 0.250000 O\n0.251044 0.821854 0.250000 O\n0.821854 0.570810 0.750000 O\n0.041315 0.200271 0.398750 F\n0.841044 0.041315 0.898750 F\n0.200271 0.158956 0.898750 F\n0.799729 0.841044 0.398750 F\n0.158956 0.958685 0.398750 F\n0.958685 0.799729 0.898750 F\n0.958685 0.799729 0.601250 F\n0.158956 0.958685 0.101250 F\n0.799729 0.841044 0.101250 F\n0.200271 0.158956 0.601250 F\n0.841044 0.041315 0.601250 F\n0.041315 0.200271 0.101250 F\n0.894765 0.174625 0.250000 F\n0.720140 0.894765 0.750000 F\n0.174625 0.279860 0.750000 F\n0.825375 0.720140 0.250000 F\n0.279860 0.105235 0.250000 F\n0.105235 0.825375 0.750000 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-Pu-S",
"density": 2.2379474950928433,
"density_atomic": 0.0821257915053333,
"volume": 1266.3500478195838,
"volume_molar": 7.3328252301944845,
"formula_full": "Pu2 H36 C6 S6 O36 F18",
"formula_reduced": "PuH18C3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18F18",
"energy": -612.60710191,
"energy_per_atom": -5.890452902980769,
"energy_above_hull": null,
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"energy_uncorrected": -579.55910191,
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"total_magnetization": 9.982125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.228000Z",
"spacegroup": 176
},
{
"id": "mp-684942",
"created_at": "2022-09-04T14:42:10.785626Z",
"structure_string": "Fe2 P2 H10 N2 O8 F2\n1.0\n6.326936 0.000000 0.000000\n0.587647 6.508114 0.000000\n0.020998 0.014697 7.110819\nFe P H N O F\n2 2 10 2 8 2\ndirect\n0.523764 0.492562 0.529722 Fe\n0.023509 0.989327 0.473313 Fe\n0.300151 0.933030 0.886006 P\n0.798292 0.435603 0.115156 P\n0.656844 0.494786 0.967200 H\n0.171067 0.495111 0.358813 H\n0.287488 0.612633 0.208003 H\n0.431268 0.764466 0.952295 H\n0.432194 0.095293 0.881405 H\n0.156202 0.989764 0.033255 H\n0.781367 0.103347 0.794096 H\n0.665192 0.002624 0.633198 H\n0.931788 0.596624 0.121375 H\n0.928452 0.266531 0.048878 H\n0.160026 0.418501 0.812591 N\n0.658882 0.924196 0.186276 N\n0.252655 0.616076 0.342394 O\n0.194695 0.890166 0.699514 O\n0.238161 0.384896 0.647132 O\n0.791027 0.966503 0.062662 O\n0.753161 0.116716 0.658649 O\n0.735587 0.888963 0.351736 O\n0.689225 0.392700 0.300664 O\n0.290159 0.465460 0.935327 O\n0.151175 0.172107 0.306263 F\n0.657868 0.672014 0.694076 F\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"P",
"H",
"N",
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"F"
],
"chemical_system": "F-Fe-H-N-O-P",
"density": 2.142168065068805,
"density_atomic": 0.08879839798342562,
"volume": 292.7980750829868,
"volume_molar": 6.78181239387229,
"formula_full": "Fe2 P2 H10 N2 O8 F2",
"formula_reduced": "FePH5NO4F",
"formula_anonymous": "ABCDE4F5",
"energy": -147.70422596,
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"energy_uncorrected": -136.05022596,
"band_gap": 2.6063,
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"updated_at": "2021-11-28T01:35:35.498000Z",
"spacegroup": 1
},
{
"id": "mp-1233803",
"created_at": "2022-09-04T14:42:07.837193Z",
"structure_string": "Ba2 Mg1 Fe2 B2 P4 O18\n1.0\n5.330385 -0.005609 0.936472\n0.342508 8.343917 0.083908\n-0.077120 -0.040316 8.210531\nBa Mg Fe B P O\n2 1 2 2 4 18\ndirect\n0.285640 0.691201 0.880096 Ba\n0.725638 0.314719 0.117774 Ba\n0.517712 0.008825 0.498133 Mg\n0.744311 0.793060 0.199182 Fe\n0.266181 0.211456 0.801439 Fe\n0.891157 0.742714 0.542045 B\n0.120538 0.261973 0.458089 B\n0.804438 0.438307 0.702911 P\n0.205764 0.566646 0.296944 P\n0.784999 0.944028 0.810642 P\n0.226874 0.060820 0.190253 P\n0.558957 0.388517 0.808846 O\n0.451939 0.616079 0.191840 O\n0.992071 0.571997 0.193120 O\n0.018372 0.433903 0.806393 O\n0.873749 0.331598 0.544303 O\n0.136749 0.671205 0.456848 O\n0.744044 0.613487 0.645623 O\n0.264069 0.390523 0.352414 O\n0.906136 0.090729 0.864747 O\n0.109075 0.912684 0.136426 O\n0.535708 0.984550 0.744074 O\n0.478947 0.023758 0.255084 O\n0.730797 0.816583 0.949180 O\n0.276540 0.189037 0.052012 O\n0.976022 0.856404 0.666425 O\n0.034157 0.146298 0.335432 O\n0.737533 0.819231 0.442064 O\n0.276883 0.187792 0.557661 O\n",
"nsites": 29,
"nelements": 6,
"elements": [
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"Mg",
"Fe",
"B",
"P",
"O"
],
"chemical_system": "B-Ba-Fe-Mg-O-P",
"density": 3.832046077926059,
"density_atomic": 0.07927884205412142,
"volume": 365.7974719182014,
"volume_molar": 7.596151260495021,
"formula_full": "Ba2 Mg1 Fe2 B2 P4 O18",
"formula_reduced": "Ba2MgFe2B2(P2O9)2",
"formula_anonymous": "AB2C2D2E4F18",
"energy": -228.32669147,
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"spacegroup": 1
},
{
"id": "mp-1235207",
"created_at": "2022-09-04T14:42:13.429926Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n6.183828 -0.121382 -1.825057\n-2.106404 6.876394 -0.364642\n0.155335 -0.184703 5.296264\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.201729 0.053367 0.700913 Li\n0.171357 0.708244 0.140820 Al\n0.832562 0.320598 0.838214 Al\n0.209002 0.474391 0.772901 H\n0.812664 0.512848 0.245965 H\n0.040994 0.725836 0.684818 H\n0.854307 0.166253 0.267043 H\n0.690001 0.833725 0.834460 Pb\n0.318568 0.270328 0.284677 Pb\n0.148268 0.470379 0.925211 O\n0.846298 0.545203 0.081358 O\n0.072869 0.821966 0.844236 O\n0.895312 0.161700 0.100557 O\n0.145381 0.914277 0.345798 F\n0.886944 0.131292 0.620210 F\n0.254967 0.612860 0.444317 F\n0.759518 0.446934 0.558325 F\n0.469709 0.818907 0.166238 F\n0.535382 0.168299 0.756440 F\n",
"nsites": 19,
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"elements": [
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"H",
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"O",
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],
"chemical_system": "Al-F-H-Li-O-Pb",
"density": 4.857950827568516,
"density_atomic": 0.08456257974921046,
"volume": 224.68567132588453,
"volume_molar": 7.121519681471434,
"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.52110589,
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"updated_at": "2021-11-28T01:35:40.430000Z",
"spacegroup": 1
},
{
"id": "mp-768938",
"created_at": "2022-09-04T14:42:15.619794Z",
"structure_string": "Na5 Li1 Fe2 P2 C2 O14\n1.0\n0.062097 5.218053 0.006979\n0.032907 0.008631 6.637672\n8.957899 0.064305 0.045230\nNa Li Fe P C O\n5 1 2 2 2 14\ndirect\n0.762713 0.237196 0.082960 Na\n0.250792 0.499591 0.260729 Na\n0.749016 0.502898 0.737585 Na\n0.748356 0.996611 0.737328 Na\n0.235404 0.757738 0.918867 Na\n0.228712 0.023854 0.285274 Li\n0.218321 0.248899 0.645343 Fe\n0.783608 0.754819 0.349724 Fe\n0.708899 0.246599 0.411789 P\n0.300476 0.754918 0.580361 P\n0.720361 0.751402 0.058627 C\n0.272258 0.241072 0.946624 C\n0.282449 0.229234 0.091020 O\n0.946176 0.744637 0.118360 O\n0.518062 0.763901 0.145685 O\n0.821895 0.069062 0.317997 O\n0.769691 0.441009 0.319085 O\n0.175963 0.768084 0.425129 O\n0.410915 0.223557 0.428960 O\n0.598021 0.752476 0.561010 O\n0.830132 0.252410 0.567750 O\n0.215808 0.562077 0.669581 O\n0.220377 0.936623 0.681041 O\n0.481335 0.248212 0.864577 O\n0.051780 0.246268 0.879774 O\n0.698478 0.746849 0.914820 O\n",
"nsites": 26,
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"elements": [
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"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.9093712549637942,
"density_atomic": 0.08380917935404177,
"volume": 310.22854776045637,
"volume_molar": 7.185538393784044,
"formula_full": "Na5 Li1 Fe2 P2 C2 O14",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -183.48910544,
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"updated_at": "2021-11-28T01:35:42.351000Z",
"spacegroup": 1
},
{
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{
"id": "mp-1177342",
"created_at": "2022-09-04T14:42:12.378415Z",
"structure_string": "Li4 V3 Co1 Cu2 P6 O24\n1.0\n8.582197 0.000000 0.000000\n4.024511 7.604410 0.000000\n4.069122 2.443405 7.197599\nLi V Co Cu P O\n4 3 1 2 6 24\ndirect\n0.352299 0.752071 0.145472 Li\n0.656859 0.221609 0.844599 Li\n0.846534 0.656006 0.221762 Li\n0.218640 0.849206 0.656703 Li\n0.356770 0.357305 0.358366 V\n0.140452 0.142627 0.143692 V\n0.649894 0.645543 0.644370 V\n0.852284 0.853803 0.846327 Co\n0.987866 0.016046 0.997581 Cu\n0.499291 0.479315 0.513735 Cu\n0.450428 0.051864 0.750594 P\n0.753219 0.450951 0.050995 P\n0.052693 0.750522 0.452165 P\n0.959489 0.252244 0.539644 P\n0.254094 0.546567 0.959383 P\n0.541138 0.954589 0.249817 P\n0.698603 0.488209 0.886753 O\n0.891790 0.689196 0.492428 O\n0.491443 0.888821 0.693323 O\n0.263136 0.053146 0.918047 O\n0.605126 0.032205 0.807569 O\n0.423703 0.241771 0.592911 O\n0.909201 0.258797 0.070279 O\n0.584501 0.439209 0.236490 O\n0.995915 0.186966 0.385599 O\n0.247908 0.596881 0.423035 O\n0.946472 0.092924 0.731640 O\n0.205459 0.378286 0.004686 O\n0.810972 0.606004 0.028671 O\n0.072039 0.902701 0.255784 O\n0.761521 0.405624 0.565731 O\n0.030458 0.810971 0.603895 O\n0.412786 0.567532 0.762603 O\n0.092889 0.734914 0.935677 O\n0.574542 0.761212 0.407053 O\n0.386878 0.967521 0.195541 O\n0.732982 0.944348 0.088568 O\n0.487553 0.117746 0.308837 O\n0.110074 0.326519 0.496397 O\n0.315101 0.528230 0.110276 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"V",
"Co",
"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-Li-O-P-V",
"density": 3.310383196761936,
"density_atomic": 0.08515464457476449,
"volume": 469.73362638934634,
"volume_molar": 7.072005044554736,
"formula_full": "Li4 V3 Co1 Cu2 P6 O24",
"formula_reduced": "Li4V3CoCu2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -292.10446886,
"energy_per_atom": -7.3026117215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.87846886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.00269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.149000Z",
"spacegroup": 1
},
{
"id": "mp-24280",
"created_at": "2022-09-04T14:42:18.251583Z",
"structure_string": "Ga1 H36 C12 S6 I3 O6\n1.0\n8.695983 -5.543966 0.000000\n8.695983 5.543966 0.000000\n5.161529 0.000000 8.928287\nGa H C S I O\n1 36 12 6 3 6\ndirect\n0.000000 0.000000 0.000000 Ga\n0.773461 0.444477 0.243321 H\n0.444477 0.243321 0.773461 H\n0.243321 0.773461 0.444477 H\n0.226539 0.555523 0.756679 H\n0.555523 0.756679 0.226539 H\n0.756679 0.226539 0.555523 H\n0.968430 0.349733 0.168857 H\n0.349733 0.168857 0.968430 H\n0.168857 0.968430 0.349733 H\n0.031570 0.650267 0.831143 H\n0.650267 0.831143 0.031570 H\n0.831143 0.031570 0.650267 H\n0.858402 0.487336 0.041750 H\n0.487336 0.041750 0.858402 H\n0.041750 0.858402 0.487336 H\n0.707262 0.898811 0.414354 H\n0.141598 0.512664 0.958250 H\n0.958250 0.141598 0.512664 H\n0.585646 0.292738 0.101189 H\n0.292738 0.101189 0.585646 H\n0.101189 0.585646 0.292738 H\n0.414354 0.707262 0.898811 H\n0.998254 0.343769 0.544675 H\n0.544675 0.998254 0.343769 H\n0.343769 0.544675 0.998254 H\n0.001746 0.656231 0.455325 H\n0.455325 0.001746 0.656231 H\n0.656231 0.455325 0.001746 H\n0.799637 0.443578 0.585358 H\n0.585358 0.799637 0.443578 H\n0.443578 0.585358 0.799637 H\n0.200363 0.556422 0.414642 H\n0.414642 0.200363 0.556422 H\n0.556422 0.414642 0.200363 H\n0.898811 0.414354 0.707262 H\n0.512664 0.958250 0.141598 H\n0.632671 0.366638 0.107783 C\n0.366638 0.107783 0.632671 C\n0.107783 0.632671 0.366638 C\n0.367329 0.633362 0.892217 C\n0.849811 0.142384 0.599800 C\n0.599800 0.849811 0.142384 C\n0.142384 0.599800 0.849811 C\n0.150189 0.857616 0.400200 C\n0.892217 0.367329 0.633362 C\n0.857616 0.400200 0.150189 C\n0.633362 0.892217 0.367329 C\n0.400200 0.150189 0.857616 C\n0.803470 0.254724 0.154839 S\n0.254724 0.154839 0.803470 S\n0.154839 0.803470 0.254724 S\n0.196530 0.745276 0.845161 S\n0.745276 0.845161 0.196530 S\n0.845161 0.196530 0.745276 S\n0.500000 0.500000 0.500000 I\n0.751648 0.751648 0.751648 I\n0.248353 0.248353 0.248353 I\n0.916166 0.210875 0.010438 O\n0.210875 0.010438 0.916166 O\n0.989562 0.083834 0.789125 O\n0.083834 0.789125 0.989562 O\n0.789125 0.989562 0.083834 O\n0.010438 0.916166 0.210875 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Ga",
"H",
"C",
"S",
"I",
"O"
],
"chemical_system": "C-Ga-H-I-O-S",
"density": 1.7731245367714992,
"density_atomic": 0.0743434302549949,
"volume": 860.8696125600155,
"volume_molar": 8.100434348192309,
"formula_full": "Ga1 H36 C12 S6 I3 O6",
"formula_reduced": "GaH36C12S6(IO2)3",
"formula_anonymous": "AB3C6D6E12F36",
"energy": -320.30710731,
"energy_per_atom": -5.00479855171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.04810731,
"band_gap": 3.0307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.951000Z",
"spacegroup": 148
}
]
}