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{
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"results": [
{
"id": "mp-776795",
"created_at": "2022-09-04T14:41:48.120327Z",
"structure_string": "Ba4 Y4 Br20\n1.0\n12.187492 0.000000 0.000000\n0.000000 9.484899 0.000000\n0.000000 6.390559 9.364900\nBa Y Br\n4 4 20\ndirect\n0.154249 0.484395 0.815756 Ba\n0.654249 0.515605 0.684244 Ba\n0.345751 0.484395 0.315756 Ba\n0.845751 0.515605 0.184244 Ba\n0.501573 0.897266 0.733877 Y\n0.998427 0.897266 0.233877 Y\n0.001573 0.102734 0.766123 Y\n0.498427 0.102734 0.266123 Y\n0.029296 0.763540 0.850534 Br\n0.110124 0.812026 0.472468 Br\n0.646993 0.940023 0.505604 Br\n0.684331 0.689874 0.878969 Br\n0.411750 0.614437 0.741022 Br\n0.470704 0.763540 0.350534 Br\n0.911750 0.385563 0.758978 Br\n0.389876 0.812026 0.972468 Br\n0.853007 0.940023 0.005604 Br\n0.184331 0.310126 0.621031 Br\n0.815669 0.689874 0.378969 Br\n0.146993 0.059977 0.994396 Br\n0.610124 0.187974 0.027532 Br\n0.088250 0.614437 0.241022 Br\n0.529296 0.236460 0.649466 Br\n0.588250 0.385563 0.258978 Br\n0.315669 0.310126 0.121031 Br\n0.353007 0.059977 0.494396 Br\n0.889876 0.187974 0.527532 Br\n0.970704 0.236460 0.149466 Br\n",
"nsites": 28,
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],
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"volume": 1082.5555691361112,
"volume_molar": 23.283221492355622,
"formula_full": "Ba4 Y4 Br20",
"formula_reduced": "BaYBr5",
"formula_anonymous": "ABC5",
"energy": -132.57673426,
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"updated_at": "2021-11-28T01:35:23.123000Z",
"spacegroup": 14
},
{
"id": "mp-1111084",
"created_at": "2022-09-04T14:41:48.127218Z",
"structure_string": "Na2 Sc1 Au1 F6\n1.0\n0.000000 4.450342 4.450342\n4.450342 0.000000 4.450342\n4.450342 4.450342 0.000000\nNa Sc Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Au\n0.773475 0.226525 0.226525 F\n0.226525 0.226525 0.773475 F\n0.226525 0.773475 0.773475 F\n0.226525 0.773475 0.226525 F\n0.773475 0.226525 0.773475 F\n0.773475 0.773475 0.226525 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Sc",
"Au",
"F"
],
"chemical_system": "Au-F-Na-Sc",
"density": 3.785722501259215,
"density_atomic": 0.05672700352139569,
"volume": 176.28288785301882,
"volume_molar": 10.616003642301736,
"formula_full": "Na2 Sc1 Au1 F6",
"formula_reduced": "Na2ScAuF6",
"formula_anonymous": "ABC2D6",
"energy": -51.78376738,
"energy_per_atom": -5.178376738,
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"energy_uncorrected": -49.01176738,
"band_gap": 0.7318,
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"is_magnetic": false,
"total_magnetization": 1.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.631000Z",
"spacegroup": 225
},
{
"id": "mp-24834",
"created_at": "2022-09-04T14:41:48.130979Z",
"structure_string": "H32 N16 O24\n1.0\n8.050827 0.000000 0.000000\n0.000000 8.058252 0.000000\n0.000000 0.000000 10.028072\nH N O\n32 16 24\ndirect\n0.560350 0.542980 0.320124 H\n0.554747 0.056757 0.320832 H\n0.945253 0.443243 0.320832 H\n0.054747 0.943243 0.179168 H\n0.554747 0.443243 0.820832 H\n0.445253 0.943243 0.679168 H\n0.054747 0.556757 0.679168 H\n0.945253 0.056757 0.820832 H\n0.080087 0.896001 0.798651 H\n0.919913 0.396001 0.701349 H\n0.580087 0.103999 0.701349 H\n0.445253 0.556757 0.179168 H\n0.419913 0.603999 0.798651 H\n0.919913 0.103999 0.201349 H\n0.080087 0.603999 0.298651 H\n0.419913 0.896001 0.298651 H\n0.439650 0.042980 0.179876 H\n0.060350 0.457020 0.179876 H\n0.939650 0.957020 0.320124 H\n0.439650 0.457020 0.679876 H\n0.560350 0.957020 0.820124 H\n0.939650 0.542980 0.820124 H\n0.060350 0.042980 0.679876 H\n0.580087 0.396001 0.201349 H\n0.596802 0.906155 0.207121 H\n0.903198 0.593845 0.207121 H\n0.096802 0.093845 0.292879 H\n0.596802 0.593845 0.707121 H\n0.403198 0.093845 0.792879 H\n0.096802 0.406155 0.792879 H\n0.903198 0.906155 0.707121 H\n0.403198 0.406155 0.292879 H\n0.496877 0.476202 0.248197 N\n0.503123 0.976202 0.251803 N\n0.996877 0.523798 0.251803 N\n0.003123 0.023798 0.248197 N\n0.503123 0.523798 0.751803 N\n0.496877 0.023798 0.748197 N\n0.003123 0.476202 0.748197 N\n0.996877 0.976202 0.751803 N\n0.250000 0.750000 0.488117 N\n0.750000 0.250000 0.011883 N\n0.750000 0.250000 0.511883 N\n0.250000 0.750000 0.988117 N\n0.250000 0.250000 0.485694 N\n0.750000 0.750000 0.014306 N\n0.750000 0.750000 0.514306 N\n0.250000 0.250000 0.985694 N\n0.617372 0.283551 0.951161 O\n0.382628 0.783551 0.548839 O\n0.117372 0.716449 0.548839 O\n0.382628 0.716449 0.048839 O\n0.617372 0.216449 0.451161 O\n0.882628 0.283551 0.451161 O\n0.117372 0.783551 0.048839 O\n0.250000 0.750000 0.359775 O\n0.750000 0.250000 0.140225 O\n0.750000 0.250000 0.640225 O\n0.250000 0.750000 0.859775 O\n0.787063 0.618364 0.953715 O\n0.212937 0.118364 0.546285 O\n0.287063 0.381636 0.546285 O\n0.712937 0.881636 0.953715 O\n0.212937 0.381636 0.046285 O\n0.787063 0.881636 0.453715 O\n0.712937 0.618364 0.453715 O\n0.287063 0.118364 0.046285 O\n0.250000 0.250000 0.357240 O\n0.750000 0.750000 0.142760 O\n0.750000 0.750000 0.642760 O\n0.250000 0.250000 0.857240 O\n0.882628 0.216449 0.951161 O\n",
"nsites": 72,
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"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.6344273188692529,
"density_atomic": 0.11067096935535113,
"volume": 650.577115384403,
"volume_molar": 5.44148189455505,
"formula_full": "H32 N16 O24",
"formula_reduced": "H4N2O3",
"formula_anonymous": "A2B3C4",
"energy": -415.2124845,
"energy_per_atom": -5.7668400625,
"energy_above_hull": null,
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"band_gap": 3.2767,
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"total_magnetization": 0.0020426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.316000Z",
"spacegroup": 56
},
{
"id": "mp-1112117",
"created_at": "2022-09-04T14:41:48.143000Z",
"structure_string": "Cs2 Rb1 Sc1 I6\n1.0\n0.000000 6.389207 6.389207\n6.389207 0.000000 6.389207\n6.389207 6.389207 0.000000\nCs Rb Sc I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.773406 0.226594 0.226594 I\n0.226594 0.226594 0.773406 I\n0.226594 0.773406 0.773406 I\n0.226594 0.773406 0.226594 I\n0.773406 0.226594 0.773406 I\n0.773406 0.773406 0.226594 I\n",
"nsites": 10,
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"elements": [
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"Sc",
"I"
],
"chemical_system": "Cs-I-Rb-Sc",
"density": 3.6851892162681485,
"density_atomic": 0.01917030965096799,
"volume": 521.6399829772732,
"volume_molar": 31.413894035331438,
"formula_full": "Cs2 Rb1 Sc1 I6",
"formula_reduced": "Cs2RbScI6",
"formula_anonymous": "ABC2D6",
"energy": -34.61180559,
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"updated_at": "2021-11-28T01:35:28.431000Z",
"spacegroup": 225
},
{
"id": "mp-554461",
"created_at": "2022-09-04T14:41:48.144522Z",
"structure_string": "K2 Os4 O12\n1.0\n5.686261 0.000000 0.000000\n1.603138 6.322725 0.000000\n2.455488 2.526560 6.457451\nK Os O\n2 4 12\ndirect\n0.807337 0.298867 0.109773 K\n0.192663 0.701133 0.890227 K\n0.815465 0.642518 0.546701 Os\n0.184535 0.357482 0.453299 Os\n0.366565 0.912460 0.236688 Os\n0.633435 0.087540 0.763312 Os\n0.303386 0.039480 0.962667 O\n0.014554 0.890261 0.374003 O\n0.301170 0.217087 0.239482 O\n0.900568 0.520257 0.325582 O\n0.376497 0.608224 0.260576 O\n0.515257 0.811401 0.459166 O\n0.484743 0.188599 0.540834 O\n0.623503 0.391776 0.739424 O\n0.696614 0.960520 0.037333 O\n0.985446 0.109739 0.625997 O\n0.698830 0.782913 0.760518 O\n0.099432 0.479743 0.674418 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 7.374993487213946,
"density_atomic": 0.07753187781915388,
"volume": 232.16256985269595,
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"formula_full": "K2 Os4 O12",
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"energy": -136.35469824,
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"updated_at": "2021-11-28T01:35:30.746000Z",
"spacegroup": 2
},
{
"id": "mp-1199669",
"created_at": "2022-09-04T14:41:48.146691Z",
"structure_string": "Zn4 Si12 Ge4 H140 C52 Cl4 O4\n1.0\n-9.819856 0.000000 2.666931\n-0.048596 0.000000 -13.439910\n0.000000 -21.624009 0.000000\nZn Si Ge H C Cl O\n4 12 4 140 52 4 4\ndirect\n0.077014 0.573659 0.438021 Zn\n0.577014 0.073659 0.061979 Zn\n0.922986 0.426341 0.561979 Zn\n0.422986 0.926341 0.938021 Zn\n0.884487 0.753568 0.358326 Si\n0.384487 0.253568 0.141674 Si\n0.115513 0.246432 0.641674 Si\n0.615513 0.746432 0.858326 Si\n0.242907 0.872272 0.436899 Si\n0.742907 0.372272 0.063101 Si\n0.757093 0.127728 0.563101 Si\n0.257093 0.627728 0.936899 Si\n0.212635 0.720221 0.277573 Si\n0.712635 0.220221 0.222427 Si\n0.787365 0.279779 0.722427 Si\n0.287365 0.779779 0.777573 Si\n0.108553 0.729991 0.377287 Ge\n0.608553 0.229991 0.122713 Ge\n0.891447 0.270009 0.622713 Ge\n0.391447 0.770009 0.877287 Ge\n0.941621 0.904300 0.284469 H\n0.441621 0.404300 0.215531 H\n0.058379 0.095700 0.715531 H\n0.558379 0.595700 0.784469 H\n0.929191 0.946778 0.361508 H\n0.429191 0.446778 0.138492 H\n0.070809 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