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{
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"results": [
{
"id": "mp-1072097",
"created_at": "2022-09-04T14:44:14.805741Z",
"structure_string": "Gd1 In1 Pt4\n1.0\n0.000000 3.840257 3.840257\n3.840257 0.000000 3.840257\n3.840257 3.840257 0.000000\nGd In Pt\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 In\n0.624542 0.624542 0.126374 Pt\n0.624542 0.126374 0.624542 Pt\n0.126374 0.624542 0.624542 Pt\n0.624542 0.624542 0.624542 Pt\n",
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{
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"structure_string": "Zr6 Si4\n1.0\n7.137370 0.000000 0.000000\n0.000000 7.137370 0.000000\n0.000000 0.000000 3.699711\nZr Si\n6 4\ndirect\n0.673882 0.173882 0.500000 Zr\n0.326118 0.826118 0.500000 Zr\n0.173882 0.326118 0.500000 Zr\n0.826118 0.673882 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.122176 0.622176 0.000000 Si\n0.877824 0.377824 0.000000 Si\n0.622176 0.877824 0.000000 Si\n0.377824 0.122176 0.000000 Si\n",
"nsites": 10,
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"volume": 188.4708646599306,
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"formula_full": "Zr6 Si4",
"formula_reduced": "Zr3Si2",
"formula_anonymous": "A2B3",
"energy": -81.53541025999999,
"energy_per_atom": -8.153541026,
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"updated_at": "2021-11-28T01:36:29.815000Z",
"spacegroup": 127
},
{
"id": "mp-1033623",
"created_at": "2022-09-04T14:44:14.925900Z",
"structure_string": "Rb1 Mg6 W1 O8\n1.0\n8.870503 -0.000000 0.000000\n-0.000000 4.579520 0.000000\n0.000000 0.000000 4.579520\nRb Mg W O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.263884 -0.000000 0.500000 Mg\n0.736116 0.000000 0.500000 Mg\n0.263884 0.500000 -0.000000 Mg\n0.736116 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 W\n0.282636 0.000000 0.000000 O\n0.717364 -0.000000 -0.000000 O\n0.252418 0.500000 0.500000 O\n0.747582 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mg-O-Rb-W",
"density": 4.84805034328634,
"density_atomic": 0.08600660711516644,
"volume": 186.03221934537345,
"volume_molar": 7.001951317456462,
"formula_full": "Rb1 Mg6 W1 O8",
"formula_reduced": "RbMg6WO8",
"formula_anonymous": "ABC6D8",
"energy": -99.51477917,
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"band_gap": 2.2502000000000004,
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"updated_at": "2021-11-28T01:36:38.900000Z",
"spacegroup": 123
},
{
"id": "mp-1201553",
"created_at": "2022-09-04T14:44:14.764354Z",
"structure_string": "Co4 Bi2 B2 P4 O20\n1.0\n-4.871824 -0.000071 1.576977\n-0.004103 0.000032 -6.505278\n-0.000106 -11.390216 0.000039\nCo Bi B P O\n4 2 2 4 20\ndirect\n0.353103 0.338377 0.395432 Co\n0.646903 0.661658 0.895407 Co\n0.647840 0.661438 0.604387 Co\n0.351914 0.338523 0.104361 Co\n0.252185 0.936996 0.749920 Bi\n0.747862 0.063032 0.249907 Bi\n0.064354 0.485403 0.750125 B\n0.935599 0.514590 0.250148 B\n0.796408 0.214478 0.564005 P\n0.203608 0.785515 0.064008 P\n0.203623 0.785602 0.435974 P\n0.796387 0.214425 0.935955 P\n0.878188 0.617407 0.750057 O\n0.121728 0.382565 0.250070 O\n0.354131 0.636412 0.750187 O\n0.645834 0.363588 0.250210 O\n0.037725 0.344894 0.644662 O\n0.962294 0.655114 0.144681 O\n0.961994 0.655331 0.355424 O\n0.038033 0.344661 0.855394 O\n0.643807 0.996064 0.624378 O\n0.356233 0.003959 0.124352 O\n0.355788 0.003915 0.375463 O\n0.644270 0.996078 0.875467 O\n0.931948 0.179426 0.448413 O\n0.068113 0.820530 0.948408 O\n0.067835 0.820709 0.551587 O\n0.932224 0.179314 0.051562 O\n0.593249 0.346711 0.546318 O\n0.406789 0.653274 0.046335 O\n0.406530 0.653334 0.453707 O\n0.593500 0.346679 0.953696 O\n",
"nsites": 32,
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"elements": [
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"Bi",
"B",
"P",
"O"
],
"chemical_system": "B-Bi-Co-O-P",
"density": 5.14728480824902,
"density_atomic": 0.08862819630346393,
"volume": 361.0589105348781,
"volume_molar": 6.79483619341651,
"formula_full": "Co4 Bi2 B2 P4 O20",
"formula_reduced": "Co2BiB(PO5)2",
"formula_anonymous": "ABC2D2E10",
"energy": -243.7920405,
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"updated_at": "2021-11-28T01:36:37.114000Z",
"spacegroup": 11
},
{
"id": "mp-1226782",
"created_at": "2022-09-04T14:44:14.786373Z",
"structure_string": "Ce2 Mn1 Si4 Pd3\n1.0\n4.143758 0.000000 0.000000\n0.000000 4.143758 0.000000\n0.000000 0.000000 10.210376\nCe Mn Si Pd\n2 1 4 3\ndirect\n0.000000 0.000000 0.001643 Ce\n0.500000 0.500000 0.498357 Ce\n0.000000 0.500000 0.250000 Mn\n0.500000 0.500000 0.115135 Si\n0.000000 0.000000 0.617101 Si\n0.000000 0.000000 0.384865 Si\n0.500000 0.500000 0.882899 Si\n0.500000 0.000000 0.750000 Pd\n0.500000 0.000000 0.250000 Pd\n0.000000 0.500000 0.750000 Pd\n",
"nsites": 10,
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"elements": [
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"Pd"
],
"chemical_system": "Ce-Mn-Pd-Si",
"density": 7.262478582319024,
"density_atomic": 0.05703868390810274,
"volume": 175.31961319639478,
"volume_molar": 10.55799388657443,
"formula_full": "Ce2 Mn1 Si4 Pd3",
"formula_reduced": "Ce2MnSi4Pd3",
"formula_anonymous": "AB2C3D4",
"energy": -66.02663924999999,
"energy_per_atom": -6.602663924999999,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.446000Z",
"spacegroup": 115
},
{
"id": "mp-1039049",
"created_at": "2022-09-04T14:44:14.792875Z",
"structure_string": "Ce6 Mg6\n1.0\n5.587238 0.000000 0.000000\n0.000000 3.237308 0.000000\n0.000000 0.000000 17.377628\nCe Mg\n6 6\ndirect\n0.000000 -0.000000 0.324021 Ce\n0.500000 0.500000 0.271916 Ce\n0.500000 -0.000000 0.127905 Ce\n0.000000 0.500000 0.824021 Ce\n0.500000 0.000000 0.771916 Ce\n0.500000 0.500000 0.627905 Ce\n-0.000000 0.500000 0.502646 Mg\n0.000000 0.500000 0.158899 Mg\n0.500000 0.000000 0.447946 Mg\n-0.000000 -0.000000 0.002646 Mg\n0.000000 -0.000000 0.658899 Mg\n0.500000 0.500000 0.947946 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 5.211778441047654,
"density_atomic": 0.038177682160756454,
"volume": 314.3197627732105,
"volume_molar": 15.773982125584014,
"formula_full": "Ce6 Mg6",
"formula_reduced": "CeMg",
"formula_anonymous": "AB",
"energy": -44.51330519,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.378000Z",
"spacegroup": 38
},
{
"id": "mp-1235253",
"created_at": "2022-09-04T14:44:14.820941Z",
"structure_string": "Li1 Mn6 O4 F8\n1.0\n-4.969893 0.163643 -0.001057\n-0.165419 4.860796 -6.435555\n0.158946 -4.822300 -3.188871\nLi Mn O F\n1 6 4 8\ndirect\n0.483654 0.806895 0.816847 Li\n0.484570 0.027176 0.477749 Mn\n0.615469 0.659248 0.211062 Mn\n0.487689 0.343028 0.837612 Mn\n0.963199 0.678454 0.683598 Mn\n0.002457 0.340069 0.338992 Mn\n0.992691 0.998258 0.006566 Mn\n0.825430 0.764568 0.970555 O\n0.665837 0.783608 0.519448 O\n0.700992 0.424365 0.130014 O\n0.301298 0.256633 0.535730 O\n0.796365 0.431909 0.636508 F\n0.831185 0.105882 0.316459 F\n0.666406 0.102033 0.814276 F\n0.308685 0.592928 0.853624 F\n0.355347 0.894931 0.160652 F\n0.129399 0.586227 0.387706 F\n0.191163 0.235820 0.041071 F\n0.184270 0.917965 0.688616 F\n",
"nsites": 19,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.9717084290168616,
"density_atomic": 0.08224453694270814,
"volume": 231.01838378925368,
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"formula_full": "Li1 Mn6 O4 F8",
"formula_reduced": "LiMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -139.92725787,
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"updated_at": "2021-11-28T01:36:28.171000Z",
"spacegroup": 1
},
{
"id": "mp-1246692",
"created_at": "2022-09-04T14:44:14.972479Z",
"structure_string": "Mg8 Mn3 N8\n1.0\n8.512462 -0.128684 -0.156521\n1.191304 4.216338 0.000000\n1.665463 -0.470568 6.350998\nMg Mn N\n8 3 8\ndirect\n0.051240 0.974379 0.758437 Mg\n0.948760 0.025621 0.241563 Mg\n0.674162 0.662919 0.473170 Mg\n0.325838 0.337081 0.526830 Mg\n0.808921 0.595540 0.967131 Mg\n0.191079 0.404460 0.032869 Mg\n0.391123 0.804438 0.200761 Mg\n0.608877 0.195562 0.799239 Mg\n0.000000 0.500000 0.500000 Mn\n0.374680 0.812659 0.790067 Mn\n0.625320 0.187341 0.209933 Mn\n0.196738 0.901630 0.014745 N\n0.803262 0.098370 0.985255 N\n0.334900 0.832550 0.541393 N\n0.665100 0.167450 0.458607 N\n0.583590 0.708205 0.815878 N\n0.416410 0.291795 0.184122 N\n0.944988 0.527507 0.258794 N\n0.055012 0.472493 0.741206 N\n",
"nsites": 19,
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"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-N",
"density": 3.401137738985968,
"density_atomic": 0.08257035588278572,
"volume": 230.1067955547122,
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"formula_full": "Mg8 Mn3 N8",
"formula_reduced": "Mg8Mn3N8",
"formula_anonymous": "A3B8C8",
"energy": -119.29034135,
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"updated_at": "2021-11-28T01:36:33.349000Z",
"spacegroup": 12
},
{
"id": "mp-1200509",
"created_at": "2022-09-04T14:44:15.002507Z",
"structure_string": "Mn1 H36 C60 N12\n1.0\n10.079221 0.000000 0.000000\n1.945545 10.171986 0.000000\n1.916713 1.936393 10.340588\nMn H C N\n1 36 60 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.114087 0.727833 0.085616 H\n0.885913 0.272167 0.914384 H\n0.036230 0.731678 0.960581 H\n0.963770 0.268322 0.039419 H\n0.190746 0.772731 0.938752 H\n0.809254 0.227269 0.061248 H\n0.062668 0.149832 0.741485 H\n0.937332 0.850168 0.258515 H\n0.175688 0.014316 0.756682 H\n0.824312 0.985684 0.243318 H\n0.021501 0.006643 0.727760 H\n0.978499 0.993357 0.272240 H\n0.805400 0.980587 0.856498 H\n0.194600 0.019413 0.143502 H\n0.806942 0.849587 0.973170 H\n0.193058 0.150413 0.026830 H\n0.719073 0.997413 0.002583 H\n0.280927 0.002587 0.997417 H\n0.946374 0.578312 0.837693 H\n0.053626 0.421688 0.162307 H\n0.791702 0.651938 0.876579 H\n0.208298 0.348062 0.123421 H\n0.872976 0.557597 0.988998 H\n0.127024 0.442403 0.011002 H\n0.526810 0.193761 0.064783 H\n0.473190 0.806239 0.935217 H\n0.539082 0.073346 0.191398 H\n0.460918 0.926654 0.808602 H\n0.468170 0.055403 0.071842 H\n0.531830 0.944597 0.928158 H\n0.956585 0.899878 0.555655 H\n0.043415 0.100122 0.444345 H\n0.910613 0.805377 0.692645 H\n0.089387 0.194623 0.307355 H\n0.801140 0.928871 0.629756 H\n0.198860 0.071129 0.370244 H\n0.797416 0.467127 0.648088 C\n0.202584 0.532873 0.351912 C\n0.847842 0.391871 0.544625 C\n0.152158 0.608129 0.455375 C\n0.760977 0.607410 0.617615 C\n0.239023 0.392590 0.382385 C\n0.712395 0.388849 0.748004 C\n0.287605 0.611151 0.251996 C\n0.860825 0.458639 0.414974 C\n0.139175 0.541361 0.585026 C\n0.794091 0.266576 0.580333 C\n0.205909 0.733424 0.419667 C\n0.774336 0.676065 0.484261 C\n0.225664 0.323935 0.515739 C\n0.824123 0.603277 0.383735 C\n0.175877 0.396723 0.616265 C\n0.638002 0.672672 0.686292 C\n0.361998 0.327328 0.313708 C\n0.709664 0.264654 0.705953 C\n0.290336 0.735346 0.294047 C\n0.592595 0.452497 0.814834 C\n0.407405 0.547503 0.185166 C\n0.555208 0.596946 0.783165 C\n0.444792 0.403054 0.216835 C\n0.820434 0.402224 0.317449 C\n0.179566 0.597776 0.682551 C\n0.660376 0.784518 0.470436 C\n0.339624 0.215482 0.529564 C\n0.754268 0.212158 0.485596 C\n0.245732 0.787842 0.514404 C\n0.576077 0.782924 0.595360 C\n0.423923 0.217076 0.404640 C\n0.767751 0.281104 0.351907 C\n0.232249 0.718896 0.648093 C\n0.588766 0.208768 0.732099 C\n0.411234 0.791232 0.267901 C\n0.468249 0.394614 0.842015 C\n0.531751 0.605386 0.157985 C\n0.761631 0.636432 0.266768 C\n0.238369 0.363568 0.733232 C\n0.407796 0.628389 0.792140 C\n0.592204 0.371611 0.207860 C\n0.465581 0.274441 0.801387 C\n0.534419 0.725559 0.198613 C\n0.758595 0.512131 0.225822 C\n0.241405 0.487869 0.774178 C\n0.599327 0.816801 0.356861 C\n0.400673 0.183199 0.643139 C\n0.433190 0.813313 0.603990 C\n0.566810 0.186687 0.396010 C\n0.630021 0.153674 0.512878 C\n0.369979 0.846326 0.487122 C\n0.353956 0.503382 0.827416 C\n0.646044 0.496618 0.172584 C\n0.650255 0.741666 0.253413 C\n0.349745 0.258334 0.746587 C\n0.548207 0.152198 0.634244 C\n0.451793 0.847802 0.365756 C\n0.347675 0.735061 0.703600 C\n0.652325 0.264939 0.296400 C\n0.097506 0.780771 0.995875 N\n0.902494 0.219229 0.004125 N\n0.073869 0.049582 0.778957 N\n0.926131 0.950418 0.221043 N\n0.807552 0.950704 0.953892 N\n0.192448 0.049296 0.046108 N\n0.885904 0.627623 0.905998 N\n0.114096 0.372377 0.094002 N\n0.547352 0.092183 0.092732 N\n0.452648 0.907817 0.907268 N\n0.900755 0.902691 0.645339 N\n0.099245 0.097309 0.354661 N\n",
"nsites": 109,
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"elements": [
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],
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"density": 1.5348764118761795,
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"volume": 1060.175970404651,
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"formula_full": "Mn1 H36 C60 N12",
"formula_reduced": "MnH36(C5N)12",
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"energy": -783.18235487,
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