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{
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{
"id": "mp-1193698",
"created_at": "2022-09-04T14:43:02.091316Z",
"structure_string": "Zr12 Fe12 C4\n1.0\n0.000000 5.918620 5.918620\n5.918620 0.000000 5.918620\n5.918620 5.918620 0.000000\nZr Fe C\n12 12 4\ndirect\n0.798843 0.798843 0.201157 Zr\n0.201157 0.201157 0.798843 Zr\n0.798843 0.201157 0.798843 Zr\n0.201157 0.798843 0.201157 Zr\n0.201157 0.798843 0.798843 Zr\n0.798843 0.201157 0.201157 Zr\n0.451157 0.451157 0.048843 Zr\n0.048843 0.048843 0.451157 Zr\n0.451157 0.048843 0.451157 Zr\n0.048843 0.451157 0.048843 Zr\n0.048843 0.451157 0.451157 Zr\n0.451157 0.048843 0.048843 Zr\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.713576 0.428808 0.428808 Fe\n0.428808 0.713576 0.428808 Fe\n0.428808 0.428808 0.713576 Fe\n0.428808 0.428808 0.428808 Fe\n0.536424 0.821192 0.821192 Fe\n0.821192 0.536424 0.821192 Fe\n0.821192 0.821192 0.536424 Fe\n0.821192 0.821192 0.821192 Fe\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
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],
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"volume": 414.6592594470318,
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"formula_full": "Zr12 Fe12 C4",
"formula_reduced": "Zr3Fe3C",
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"energy": -249.91738926,
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"spacegroup": 227
},
{
"id": "mp-13688",
"created_at": "2022-09-04T14:43:02.120746Z",
"structure_string": "Ge8 Mo4\n1.0\n3.485781 0.000000 0.000000\n0.000000 6.404467 0.000000\n0.000000 0.000000 8.646680\nGe Mo\n8 4\ndirect\n0.250000 0.939082 0.367194 Ge\n0.750000 0.060918 0.632806 Ge\n0.250000 0.439082 0.132806 Ge\n0.750000 0.560918 0.867194 Ge\n0.750000 0.636000 0.459148 Ge\n0.250000 0.364000 0.540852 Ge\n0.750000 0.136000 0.040852 Ge\n0.250000 0.864000 0.959148 Ge\n0.250000 0.249477 0.828833 Mo\n0.750000 0.750523 0.171167 Mo\n0.250000 0.749477 0.671167 Mo\n0.750000 0.250523 0.328833 Mo\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ge-Mo",
"density": 8.300226134485262,
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"volume": 193.03340759888457,
"volume_molar": 9.687286266191139,
"formula_full": "Ge8 Mo4",
"formula_reduced": "Ge2Mo",
"formula_anonymous": "AB2",
"energy": -82.36128573,
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"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.911000Z",
"spacegroup": 62
},
{
"id": "mp-1193281",
"created_at": "2022-09-04T14:43:02.127420Z",
"structure_string": "Sc6 Ga16 Ir7\n1.0\n0.000000 6.250207 6.250207\n6.250207 0.000000 6.250207\n6.250207 6.250207 0.000000\nSc Ga Ir\n6 16 7\ndirect\n0.712306 0.712306 0.287694 Sc\n0.287694 0.712306 0.287694 Sc\n0.712306 0.287694 0.287694 Sc\n0.287694 0.287694 0.712306 Sc\n0.712306 0.287694 0.712306 Sc\n0.287694 0.712306 0.712306 Sc\n0.877884 0.877884 0.366348 Ga\n0.877884 0.366348 0.877884 Ga\n0.366348 0.877884 0.877884 Ga\n0.877884 0.877884 0.877884 Ga\n0.122116 0.122116 0.633652 Ga\n0.122116 0.633652 0.122116 Ga\n0.633652 0.122116 0.122116 Ga\n0.122116 0.122116 0.122116 Ga\n0.657781 0.657781 0.026657 Ga\n0.657781 0.026657 0.657781 Ga\n0.026657 0.657781 0.657781 Ga\n0.657781 0.657781 0.657781 Ga\n0.342219 0.342219 0.973343 Ga\n0.342219 0.973343 0.342219 Ga\n0.973343 0.342219 0.342219 Ga\n0.342219 0.342219 0.342219 Ga\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 29,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Ir-Sc",
"density": 9.28601470356849,
"density_atomic": 0.05938609920175321,
"volume": 488.3297672318551,
"volume_molar": 10.14065722609747,
"formula_full": "Sc6 Ga16 Ir7",
"formula_reduced": "Sc6Ga16Ir7",
"formula_anonymous": "A6B7C16",
"energy": -166.94403775,
"energy_per_atom": -5.756690956896552,
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"updated_at": "2021-11-28T01:36:02.930000Z",
"spacegroup": 225
},
{
"id": "mp-1189051",
"created_at": "2022-09-04T14:43:02.083159Z",
"structure_string": "Ho6 Ga2 S12\n1.0\n5.330268 -6.641801 0.000000\n5.330268 6.641801 0.000000\n0.000000 0.000000 6.461536\nHo Ga S\n6 2 12\ndirect\n0.284750 0.084945 0.222876 Ho\n0.915055 0.715250 0.222876 Ho\n0.715250 0.915055 0.722876 Ho\n0.084945 0.284750 0.722876 Ho\n0.401632 0.598368 0.143326 Ho\n0.598368 0.401632 0.643326 Ho\n0.201731 0.798269 0.760407 Ga\n0.798269 0.201731 0.260407 Ga\n0.566518 0.101681 0.442922 S\n0.898319 0.433482 0.442922 S\n0.433482 0.898319 0.942922 S\n0.101681 0.566518 0.942922 S\n0.635696 0.689252 0.432995 S\n0.310748 0.364304 0.432995 S\n0.364304 0.310748 0.932995 S\n0.689253 0.635696 0.932995 S\n0.217643 0.782357 0.408415 S\n0.782357 0.217643 0.908415 S\n0.959506 0.040494 0.405265 S\n0.040494 0.959506 0.905265 S\n",
"nsites": 20,
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"elements": [
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"Ga",
"S"
],
"chemical_system": "Ga-Ho-S",
"density": 5.494386443110165,
"density_atomic": 0.04371488367121192,
"volume": 457.51008170178056,
"volume_molar": 13.775950555636111,
"formula_full": "Ho6 Ga2 S12",
"formula_reduced": "Ho3GaS6",
"formula_anonymous": "AB3C6",
"energy": -123.72693933,
"energy_per_atom": -6.1863469664999995,
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"updated_at": "2021-11-28T01:36:14.954000Z",
"spacegroup": 36
},
{
"id": "mp-690785",
"created_at": "2022-09-04T14:43:02.086819Z",
"structure_string": "Na2 H6 Pt1\n1.0\n0.000000 3.686008 3.686008\n3.686008 0.000000 3.686008\n3.686008 3.686008 0.000000\nNa H Pt\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.776184 0.776184 0.223816 H\n0.223816 0.776184 0.223816 H\n0.776184 0.223816 0.223816 H\n0.223816 0.223816 0.776184 H\n0.776184 0.223816 0.776184 H\n0.223816 0.776184 0.776184 H\n0.000000 0.000000 0.000000 Pt\n",
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"elements": [
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"H",
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],
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"density": 4.096780290205595,
"density_atomic": 0.08985529894048305,
"volume": 100.16103787002343,
"volume_molar": 6.702042985788575,
"formula_full": "Na2 H6 Pt1",
"formula_reduced": "Na2H6Pt",
"formula_anonymous": "AB2C6",
"energy": -32.19604754,
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"updated_at": "2021-11-28T01:36:00.719000Z",
"spacegroup": 225
},
{
"id": "mp-706521",
"created_at": "2022-09-04T14:43:02.104000Z",
"structure_string": "K16 P8 H24 O40\n1.0\n10.201050 0.000000 0.000000\n0.000000 9.836606 0.000000\n0.000000 3.593924 11.492792\nK P H O\n16 8 24 40\ndirect\n0.686536 0.859051 0.511409 K\n0.610588 0.649924 0.856596 K\n0.082106 0.751431 0.601544 K\n0.813464 0.859051 0.011409 K\n0.944375 0.485165 0.866393 K\n0.889412 0.649924 0.356596 K\n0.417894 0.751431 0.101544 K\n0.444375 0.514835 0.633607 K\n0.555625 0.485165 0.366393 K\n0.582107 0.248569 0.898456 K\n0.110588 0.350076 0.643404 K\n0.055625 0.514835 0.133607 K\n0.186536 0.140949 0.988591 K\n0.917894 0.248569 0.398456 K\n0.389412 0.350076 0.143404 K\n0.313464 0.140949 0.488591 K\n0.189693 0.811417 0.864502 P\n0.310307 0.811417 0.364502 P\n0.272680 0.514027 0.873258 P\n0.772680 0.485973 0.626742 P\n0.227320 0.514027 0.373258 P\n0.727320 0.485973 0.126742 P\n0.689693 0.188583 0.635498 P\n0.810307 0.188583 0.135498 P\n0.615347 0.989793 0.843285 H\n0.469440 0.942849 0.878775 H\n0.809494 0.924307 0.736201 H\n0.884653 0.989793 0.343285 H\n0.919238 0.808408 0.793602 H\n0.030560 0.942849 0.378775 H\n0.375939 0.844836 0.692697 H\n0.413255 0.838010 0.571771 H\n0.690506 0.924307 0.236201 H\n0.580762 0.808408 0.293602 H\n0.124061 0.844836 0.192697 H\n0.086745 0.838010 0.071771 H\n0.913255 0.161990 0.928229 H\n0.875939 0.155164 0.807303 H\n0.419238 0.191592 0.706398 H\n0.309494 0.075693 0.763799 H\n0.586745 0.161990 0.428229 H\n0.624061 0.155164 0.307303 H\n0.969440 0.057151 0.621225 H\n0.080762 0.191592 0.206398 H\n0.115347 0.010207 0.656715 H\n0.190506 0.075693 0.263799 H\n0.530560 0.057151 0.121225 H\n0.384653 0.010207 0.156715 H\n0.560000 0.919305 0.903231 O\n0.226910 0.889600 0.952364 O\n0.225109 0.899462 0.737905 O\n0.837499 0.826009 0.744174 O\n0.048143 0.755749 0.877204 O\n0.453868 0.826476 0.648706 O\n0.940000 0.919305 0.403231 O\n0.273090 0.889600 0.452364 O\n0.289236 0.673719 0.896367 O\n0.274891 0.899462 0.237905 O\n0.662501 0.826009 0.244174 O\n0.451857 0.755749 0.377204 O\n0.046132 0.826476 0.148706 O\n0.208052 0.537785 0.754384 O\n0.210764 0.673719 0.396367 O\n0.189351 0.424473 0.974872 O\n0.414806 0.462089 0.879281 O\n0.914806 0.537911 0.620719 O\n0.689351 0.575527 0.525128 O\n0.708052 0.462215 0.745616 O\n0.291948 0.537785 0.254384 O\n0.310649 0.424473 0.474872 O\n0.085194 0.462089 0.379281 O\n0.585194 0.537911 0.120719 O\n0.810649 0.575527 0.025128 O\n0.789236 0.326281 0.603633 O\n0.791948 0.462215 0.245616 O\n0.953868 0.173524 0.851294 O\n0.548143 0.244251 0.622796 O\n0.337499 0.173991 0.755826 O\n0.725109 0.100538 0.762095 O\n0.710764 0.326281 0.103633 O\n0.726910 0.110400 0.547636 O\n0.060000 0.080695 0.596769 O\n0.546132 0.173524 0.351294 O\n0.951857 0.244251 0.122796 O\n0.162501 0.173991 0.255826 O\n0.774891 0.100538 0.262095 O\n0.773090 0.110400 0.047636 O\n0.440000 0.080695 0.096769 O\n",
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"formula_full": "K16 P8 H24 O40",
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"spacegroup": 14
},
{
"id": "mp-557080",
"created_at": "2022-09-04T14:43:02.119782Z",
"structure_string": "Si2 H34 S6 N10\n1.0\n6.433187 0.000000 0.000000\n-0.592052 6.538167 0.000000\n-0.549121 -1.546033 13.037994\nSi H S N\n2 34 6 10\ndirect\n0.114349 0.684444 0.193285 Si\n0.885651 0.315556 0.806715 Si\n0.711094 0.828142 0.303687 H\n0.768665 0.538666 0.959317 H\n0.288906 0.171858 0.696313 H\n0.894830 0.040932 0.128347 H\n0.575063 0.473256 0.867881 H\n0.223151 0.734642 0.874682 H\n0.372843 0.964646 0.871274 H\n0.627157 0.035354 0.128726 H\n0.231335 0.461334 0.040683 H\n0.293606 0.133551 0.564662 H\n0.642348 0.060696 0.361911 H\n0.839148 0.968517 0.604065 H\n0.480351 0.833049 0.357425 H\n0.105170 0.959068 0.871653 H\n0.775650 0.424051 0.344132 H\n0.671718 0.388285 0.453013 H\n0.243593 0.917883 0.978598 H\n0.813162 0.713237 0.594273 H\n0.160852 0.031483 0.395935 H\n0.186838 0.286763 0.405727 H\n0.357652 0.939304 0.638089 H\n0.224350 0.575949 0.655868 H\n0.012344 0.169778 0.470590 H\n0.756407 0.082117 0.021402 H\n0.238878 0.340155 0.146271 H\n0.328282 0.611715 0.546987 H\n0.761122 0.659845 0.853729 H\n0.424937 0.526744 0.132119 H\n0.706394 0.866449 0.435338 H\n0.480277 0.601430 0.649123 H\n0.776849 0.265358 0.125318 H\n0.519723 0.398570 0.350877 H\n0.987656 0.830222 0.529410 H\n0.519649 0.166951 0.642575 H\n0.802158 0.604338 0.137654 S\n0.173253 0.641166 0.345674 S\n0.752402 0.036639 0.852219 S\n0.197842 0.395662 0.862346 S\n0.247598 0.963361 0.147781 S\n0.826747 0.358834 0.654326 S\n0.266381 0.482592 0.120011 N\n0.161044 0.163116 0.446583 N\n0.237359 0.894763 0.897553 N\n0.345029 0.656604 0.624405 N\n0.364071 0.101489 0.635801 N\n0.762641 0.105237 0.102447 N\n0.654971 0.343396 0.375595 N\n0.733619 0.517408 0.879989 N\n0.635929 0.898511 0.364199 N\n0.838956 0.836884 0.553417 N\n",
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"formula_full": "Si2 H34 S6 N10",
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},
{
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