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{
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{
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{
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{
"id": "mp-1102026",
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{
"id": "mp-541629",
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"structure_string": "Ba4 Ga4 F20\n1.0\n5.092738 0.000000 0.000000\n0.000000 5.760359 0.000000\n0.000000 0.000000 14.183733\nBa Ga F\n4 4 20\ndirect\n0.729115 0.657810 0.657327 Ba\n0.229115 0.842190 0.342673 Ba\n0.270885 0.157810 0.842673 Ba\n0.770885 0.342190 0.157327 Ba\n0.315069 0.146004 0.585683 Ga\n0.815069 0.353996 0.414317 Ga\n0.684931 0.646004 0.914317 Ga\n0.184931 0.853996 0.085683 Ga\n0.952405 0.608419 0.481300 F\n0.452405 0.891581 0.518700 F\n0.047595 0.108419 0.018700 F\n0.547595 0.391581 0.981300 F\n0.646395 0.561100 0.327974 F\n0.146395 0.938900 0.672026 F\n0.353605 0.061100 0.172026 F\n0.853605 0.438900 0.827974 F\n0.191254 0.408000 0.652137 F\n0.691254 0.092000 0.347863 F\n0.808746 0.908000 0.847863 F\n0.308746 0.592000 0.152137 F\n0.605735 0.148185 0.672253 F\n0.105735 0.351815 0.327747 F\n0.394265 0.648185 0.827747 F\n0.894265 0.851815 0.172253 F\n0.518383 0.359298 0.502711 F\n0.018383 0.140702 0.497289 F\n0.481617 0.859298 0.997289 F\n0.981617 0.640702 0.002711 F\n",
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{
"id": "mp-1182227",
"created_at": "2022-09-04T14:40:52.833631Z",
"structure_string": "Ba1 Ga1 Cu3 Se4\n1.0\n6.229566 0.000000 0.000000\n0.000000 6.229566 0.000000\n0.000000 0.000000 6.229566\nBa Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.219991 0.219991 0.219991 Se\n0.780009 0.780009 0.219991 Se\n0.219991 0.780009 0.780009 Se\n0.780009 0.219991 0.780009 Se\n",
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{
"id": "mp-1008511",
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{
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"structure_string": "Ba2 Ga2 B2 O6 F4\n1.0\n2.473912 -4.284941 0.000000\n2.473912 4.284941 0.000000\n0.000000 0.000000 9.866223\nBa Ga B O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.311135 0.934478 0.750000 O\n0.623343 0.688865 0.750000 O\n0.934478 0.623343 0.250000 O\n0.376657 0.311135 0.250000 O\n0.065522 0.376657 0.750000 O\n0.688865 0.065522 0.250000 O\n0.666667 0.333333 0.952251 F\n0.333333 0.666667 0.452251 F\n0.666667 0.333333 0.547749 F\n0.333333 0.666667 0.047749 F\n",
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{
"id": "mp-1194652",
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"structure_string": "Ba2 Ga2 B8 H6 O20\n1.0\n7.198943 -0.007293 -0.095048\n-3.594877 5.921162 -2.141498\n0.088235 0.004415 10.035718\nBa Ga B H O\n2 2 8 6 20\ndirect\n0.080139 0.299916 0.706467 Ba\n0.919861 0.700084 0.293533 Ba\n0.392951 0.911357 0.620125 Ga\n0.607049 0.088643 0.379875 Ga\n0.698241 0.400828 0.704247 B\n0.301759 0.599172 0.295753 B\n0.561481 0.636205 0.653937 B\n0.438519 0.363795 0.346063 B\n0.936899 0.746328 0.642392 B\n0.063101 0.253672 0.357608 B\n0.623681 0.241415 0.907692 B\n0.376319 0.758585 0.092308 B\n0.622689 0.175261 0.089604 H\n0.377311 0.824739 0.910396 H\n0.166372 0.317743 0.022872 H\n0.833628 0.682257 0.977128 H\n0.186171 0.105377 0.937241 H\n0.813829 0.894623 0.062759 H\n0.529690 0.457746 0.692963 O\n0.470310 0.542254 0.307037 O\n0.384885 0.649176 0.623487 O\n0.615115 0.350824 0.376513 O\n0.770077 0.795724 0.643182 O\n0.229923 0.204276 0.356818 O\n0.118712 0.887636 0.600957 O\n0.881288 0.112364 0.399043 O\n0.908872 0.566800 0.676282 O\n0.091128 0.433200 0.323718 O\n0.632854 0.176107 0.601474 O\n0.367146 0.823893 0.398526 O\n0.745457 0.409625 0.851006 O\n0.254543 0.590375 0.148994 O\n0.688068 0.304395 0.053482 O\n0.311932 0.695605 0.946518 O\n0.456880 0.030957 0.830547 O\n0.543120 0.969043 0.169453 O\n0.112040 0.186223 0.933132 O\n0.887960 0.813777 0.066868 O\n",
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{
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{
"id": "mp-1195154",
"created_at": "2022-09-04T14:40:36.456575Z",
"structure_string": "Ba4 Ga4 B16 H12 O40\n1.0\n3.609309 6.282125 0.000000\n-3.609309 6.282125 0.000000\n0.000000 5.999161 18.771681\nBa Ga B H O\n4 4 16 12 40\ndirect\n0.967289 0.622369 0.602372 Ba\n0.377631 0.032711 0.897628 Ba\n0.032711 0.377631 0.397628 Ba\n0.622369 0.967289 0.102372 Ba\n0.323164 0.968562 0.559582 Ga\n0.031438 0.676836 0.940418 Ga\n0.676836 0.031438 0.440418 Ga\n0.968562 0.323164 0.059582 Ga\n0.584219 0.108826 0.602365 B\n0.891174 0.415781 0.897635 B\n0.415781 0.891174 0.397635 B\n0.108826 0.584219 0.102365 B\n0.855841 0.247615 0.571463 B\n0.752385 0.144159 0.928537 B\n0.144159 0.752385 0.428537 B\n0.247615 0.855841 0.071463 B\n0.474799 0.506116 0.577001 B\n0.493884 0.525201 0.922999 B\n0.525201 0.493884 0.422999 B\n0.506116 0.474799 0.077001 B\n0.382456 0.946674 0.705526 B\n0.053326 0.617544 0.794474 B\n0.617544 0.053326 0.294474 B\n0.946674 0.382456 0.205526 B\n0.235811 0.843646 0.798637 H\n0.156354 0.764189 0.701363 H\n0.764189 0.156354 0.201363 H\n0.843646 0.235811 0.298637 H\n0.969859 0.221823 0.715785 H\n0.778177 0.030141 0.784215 H\n0.030141 0.778177 0.284215 H\n0.221823 0.969859 0.215785 H\n0.917519 0.396277 0.761302 H\n0.603723 0.082481 0.738698 H\n0.082481 0.603723 0.238698 H\n0.396277 0.917519 0.261302 H\n0.422723 0.339473 0.593499 O\n0.660527 0.577277 0.906501 O\n0.577277 0.660527 0.406501 O\n0.339473 0.422723 0.093499 O\n0.314608 0.711203 0.563307 O\n0.288797 0.685392 0.936693 O\n0.685392 0.288797 0.436693 O\n0.711203 0.314608 0.063307 O\n0.689802 0.462679 0.571559 O\n0.537321 0.310198 0.928441 O\n0.310198 0.537321 0.428441 O\n0.462679 0.689802 0.071559 O\n0.059454 0.227946 0.548774 O\n0.772054 0.940546 0.951226 O\n0.940546 0.772054 0.451226 O\n0.227946 0.059454 0.048774 O\n0.808672 0.079118 0.589893 O\n0.920882 0.191328 0.910107 O\n0.191328 0.920882 0.410107 O\n0.079118 0.808672 0.089893 O\n0.549221 0.001660 0.676889 O\n0.998340 0.450779 0.823111 O\n0.450779 0.998340 0.323111 O\n0.001660 0.549221 0.176889 O\n0.577812 0.993831 0.551765 O\n0.006169 0.422188 0.948235 O\n0.422188 0.006169 0.448235 O\n0.993831 0.577812 0.051765 O\n0.261268 0.939499 0.664798 O\n0.060501 0.738732 0.835202 O\n0.738732 0.060501 0.335202 O\n0.939499 0.261268 0.164798 O\n0.342753 0.902246 0.779582 O\n0.097754 0.657247 0.720418 O\n0.657247 0.097754 0.220418 O\n0.902246 0.342753 0.279582 O\n0.879942 0.374610 0.719541 O\n0.625390 0.120058 0.780459 O\n0.120058 0.625390 0.280459 O\n0.374610 0.879942 0.219541 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Ba",
"Ga",
"B",
"H",
"O"
],
"chemical_system": "B-Ba-Ga-H-O",
"density": 3.22495096216849,
"density_atomic": 0.08927909786242369,
"volume": 851.2630819490765,
"volume_molar": 6.745297504327308,
"formula_full": "Ba4 Ga4 B16 H12 O40",
"formula_reduced": "BaGaB4H3O10",
"formula_anonymous": "ABC3D4E10",
"energy": -556.9563573,
"energy_per_atom": -7.328373122368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.4763573,
"band_gap": 5.0726,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.975000Z",
"spacegroup": 15
},
{
"id": "mp-1183302",
"created_at": "2022-09-04T14:44:18.592270Z",
"structure_string": "Ba4 Ga8 As8\n1.0\n9.939381 0.000000 0.000000\n0.000000 7.590162 0.000000\n0.000000 3.279405 7.011989\nBa Ga As\n4 8 8\ndirect\n0.591485 0.592739 0.719117 Ba\n0.091485 0.407261 0.780883 Ba\n0.408515 0.407261 0.280883 Ba\n0.908515 0.592739 0.219117 Ba\n0.991890 0.937482 0.739686 Ga\n0.491890 0.062518 0.760314 Ga\n0.008110 0.062518 0.260314 Ga\n0.508110 0.937482 0.239686 Ga\n0.294370 0.941402 0.624896 Ga\n0.794370 0.058598 0.875104 Ga\n0.705630 0.058598 0.375104 Ga\n0.205630 0.941402 0.124896 Ga\n0.688195 0.272489 0.553275 As\n0.188195 0.727511 0.946725 As\n0.311805 0.727511 0.446725 As\n0.811805 0.272489 0.053275 As\n0.884279 0.789333 0.533742 As\n0.384279 0.210667 0.966258 As\n0.115721 0.210667 0.466258 As\n0.615721 0.789333 0.033742 As\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"As"
],
"chemical_system": "As-Ba-Ga",
"density": 5.356669131520892,
"density_atomic": 0.037807536992164915,
"volume": 528.995052075059,
"volume_molar": 15.928413324697678,
"formula_full": "Ba4 Ga8 As8",
"formula_reduced": "Ba(GaAs)2",
"formula_anonymous": "AB2C2",
"energy": -82.18345542,
"energy_per_atom": -4.109172771,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.18345542,
"band_gap": 1.3062,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.449000Z",
"spacegroup": 14
}
]
}