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{
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{
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{
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{
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"structure_string": "Al4 P12 O36\n1.0\n15.240735 0.000000 0.000000\n0.000000 6.157880 0.000000\n0.000000 2.160531 8.001633\nAl P O\n4 12 36\ndirect\n0.638136 0.384788 0.376768 Al\n0.138136 0.615212 0.123232 Al\n0.361864 0.615212 0.623232 Al\n0.861864 0.384788 0.876768 Al\n0.837259 0.298563 0.517142 P\n0.337259 0.701437 0.982858 P\n0.162741 0.701437 0.482858 P\n0.662741 0.298563 0.017142 P\n0.544164 0.355042 0.718204 P\n0.044164 0.644958 0.781796 P\n0.455836 0.644958 0.281796 P\n0.955836 0.355042 0.218204 P\n0.613008 0.915106 0.290417 P\n0.113008 0.084894 0.209583 P\n0.386992 0.084894 0.709583 P\n0.886992 0.915106 0.790417 P\n0.658541 0.694483 0.355050 O\n0.158541 0.305517 0.144950 O\n0.341459 0.305517 0.644950 O\n0.841459 0.694483 0.855050 O\n0.614976 0.076603 0.397508 O\n0.114976 0.923397 0.102492 O\n0.385024 0.923397 0.602492 O\n0.885024 0.076603 0.897508 O\n0.758451 0.325035 0.407798 O\n0.258451 0.674965 0.092202 O\n0.241549 0.674965 0.592202 O\n0.741549 0.325035 0.907798 O\n0.621417 0.334898 0.611242 O\n0.121417 0.665102 0.888758 O\n0.378583 0.665102 0.388758 O\n0.878583 0.334898 0.111242 O\n0.845692 0.434616 0.641867 O\n0.345692 0.565384 0.858133 O\n0.154308 0.565384 0.358133 O\n0.654308 0.434616 0.141867 O\n0.484858 0.555167 0.661305 O\n0.984857 0.444833 0.838695 O\n0.515142 0.444833 0.338695 O\n0.015142 0.555167 0.161305 O\n0.923688 0.350087 0.402685 O\n0.423688 0.649913 0.097315 O\n0.076312 0.649913 0.597315 O\n0.576312 0.350087 0.902685 O\n0.487817 0.125375 0.753803 O\n0.987817 0.874625 0.746197 O\n0.512183 0.874625 0.246197 O\n0.012183 0.125375 0.253803 O\n0.847474 0.033641 0.608180 O\n0.347474 0.966359 0.891820 O\n0.152526 0.966359 0.391820 O\n0.652526 0.033641 0.108180 O\n",
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{
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{
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"structure_string": "Na4 Cl4 O12\n1.0\n7.239993 0.000000 0.000000\n0.000000 7.239993 0.000000\n0.000000 0.000000 7.239993\nNa Cl O\n4 4 12\ndirect\n0.081979 0.418021 0.581979 Na\n0.418021 0.581979 0.081979 Na\n0.918021 0.918021 0.918021 Na\n0.581979 0.081979 0.418021 Na\n0.266183 0.766183 0.733817 Cl\n0.766183 0.733817 0.266183 Cl\n0.733817 0.266183 0.766183 Cl\n0.233817 0.233817 0.233817 Cl\n0.250332 0.838905 0.928898 O\n0.428898 0.249668 0.161095 O\n0.749668 0.338906 0.571102 O\n0.928898 0.250332 0.838905 O\n0.071102 0.750332 0.661095 O\n0.838905 0.928898 0.250332 O\n0.338906 0.571102 0.749668 O\n0.750332 0.661095 0.071102 O\n0.661095 0.071102 0.750332 O\n0.571102 0.749668 0.338906 O\n0.161095 0.428898 0.249668 O\n0.249668 0.161095 0.428898 O\n",
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"id": "mp-1204501",
"created_at": "2022-09-04T14:40:52.773658Z",
"structure_string": "Cs2 Y2 B8 H32\n1.0\n-3.834617 3.834617 9.442375\n3.834617 -3.834617 9.442375\n3.834617 3.834617 -9.442375\nCs Y B H\n2 2 8 32\ndirect\n0.750000 0.250000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.250000 0.750000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.063013 0.927621 0.633632 B\n0.293989 0.429381 0.366368 B\n0.456011 0.820619 0.133632 B\n0.686987 0.322379 0.866368 B\n0.072379 0.706011 0.135392 B\n0.570619 0.936987 0.864608 B\n0.179381 0.313013 0.635392 B\n0.677621 0.543989 0.364608 B\n0.959516 0.830883 0.409551 H\n0.421331 0.549965 0.590449 H\n0.328669 0.700035 0.909551 H\n0.790484 0.419117 0.090449 H\n0.169117 0.578669 0.128633 H\n0.450035 0.040484 0.871367 H\n0.299965 0.209516 0.628633 H\n0.580883 0.671331 0.371367 H\n0.151388 0.819868 0.677112 H\n0.142757 0.474276 0.322888 H\n0.607243 0.775724 0.177112 H\n0.598612 0.430132 0.822888 H\n0.180132 0.857243 0.331520 H\n0.525724 0.848612 0.668480 H\n0.224276 0.401388 0.831520 H\n0.569868 0.392757 0.168480 H\n0.178685 0.035733 0.742294 H\n0.293440 0.436391 0.257706 H\n0.456560 0.813609 0.242294 H\n0.571315 0.214267 0.757706 H\n0.964267 0.706560 0.142952 H\n0.563609 0.821315 0.857048 H\n0.186391 0.428685 0.642952 H\n0.785733 0.543440 0.357048 H\n0.972929 0.014042 0.697632 H\n0.316411 0.275297 0.302368 H\n0.433589 0.974703 0.197632 H\n0.777071 0.235958 0.802368 H\n0.985958 0.683589 0.958887 H\n0.724703 0.027071 0.041113 H\n0.025297 0.222929 0.458887 H\n0.764042 0.566411 0.541113 H\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cs",
"Y",
"B",
"H"
],
"chemical_system": "B-Cs-H-Y",
"density": 1.6814420907055614,
"density_atomic": 0.07922594977767024,
"volume": 555.3735881169753,
"volume_molar": 7.601222550060656,
"formula_full": "Cs2 Y2 B8 H32",
"formula_reduced": "CsY(BH4)4",
"formula_anonymous": "ABC4D16",
"energy": -196.32173575000004,
"energy_per_atom": -4.461857630681819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.59373575,
"band_gap": 5.7043,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.698000Z",
"spacegroup": 88
}
]
}