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{
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},
{
"id": "mp-7645",
"created_at": "2022-09-04T14:41:23.722758Z",
"structure_string": "K1 Al1 S2 O8\n1.0\n2.508281 -4.344471 0.000000\n2.508281 4.344471 0.000000\n0.000000 0.000000 7.969078\nK Al S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.666667 0.333333 0.705729 S\n0.333333 0.666667 0.294271 S\n0.344913 0.172456 0.643415 O\n0.827544 0.172456 0.643415 O\n0.827544 0.655087 0.643415 O\n0.172456 0.827544 0.356585 O\n0.333333 0.666667 0.111450 O\n0.666667 0.333333 0.888550 O\n0.172456 0.344913 0.356585 O\n0.655087 0.827544 0.356585 O\n",
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{
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"structure_string": "Al6 P6 O24\n1.0\n5.320080 0.000000 0.000000\n-0.199978 12.846054 0.000000\n-0.182874 -5.907302 11.442471\nAl P O\n6 6 24\ndirect\n0.734043 0.843012 0.920401 Al\n0.265957 0.156988 0.079599 Al\n0.732435 0.013586 0.369000 Al\n0.267565 0.986414 0.631000 Al\n0.730166 0.360168 0.873955 Al\n0.269834 0.639832 0.126045 Al\n0.766256 0.079824 0.161494 P\n0.233744 0.920176 0.838506 P\n0.762709 0.633503 0.983531 P\n0.237291 0.366497 0.016469 P\n0.772863 0.129837 0.641009 P\n0.227137 0.870163 0.358991 P\n0.740789 0.705912 0.917243 O\n0.259211 0.294088 0.082757 O\n0.757153 0.084402 0.282175 O\n0.242847 0.915598 0.717825 O\n0.752341 0.950622 0.066705 O\n0.247659 0.049378 0.933295 O\n0.453604 0.852400 0.853879 O\n0.546396 0.147600 0.146121 O\n0.012925 0.139253 0.154772 O\n0.987075 0.860747 0.845228 O\n0.737422 0.503670 0.891719 O\n0.262578 0.496330 0.108281 O\n0.753971 0.118204 0.516630 O\n0.246029 0.881796 0.483370 O\n0.019529 0.658690 0.047447 O\n0.980471 0.341310 0.952553 O\n0.443653 0.334497 0.924686 O\n0.556347 0.665503 0.075314 O\n0.436739 0.942907 0.339323 O\n0.563261 0.057093 0.660677 O\n0.027439 0.087214 0.662252 O\n0.972561 0.912786 0.337748 O\n0.749910 0.260399 0.726079 O\n0.250090 0.739601 0.273921 O\n",
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"formula_full": "Al6 P6 O24",
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{
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"created_at": "2022-09-04T14:40:15.363964Z",
"structure_string": "Mg6 P4 O16\n1.0\n8.340386 0.000000 0.000000\n0.000000 5.122373 0.000000\n0.000000 4.551241 7.711524\nMg P O\n6 4 16\ndirect\n0.855871 0.516022 0.391761 Mg\n0.355871 0.483978 0.108239 Mg\n0.144129 0.483978 0.608239 Mg\n0.644129 0.516022 0.891761 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.805425 0.168800 0.798371 P\n0.305425 0.831200 0.701629 P\n0.194575 0.831200 0.201629 P\n0.694575 0.168800 0.298371 P\n0.575455 0.310915 0.143354 O\n0.075455 0.689085 0.356646 O\n0.424545 0.689085 0.856646 O\n0.924545 0.310915 0.643354 O\n0.862635 0.322336 0.237209 O\n0.362635 0.677664 0.262791 O\n0.137365 0.677664 0.762791 O\n0.637365 0.322336 0.737209 O\n0.698207 0.822874 0.373926 O\n0.198207 0.177126 0.126074 O\n0.855243 0.246732 0.938036 O\n0.355243 0.753268 0.561964 O\n0.144757 0.753268 0.061964 O\n0.644757 0.246732 0.438036 O\n0.801793 0.822874 0.873926 O\n0.301793 0.177126 0.626074 O\n",
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{
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{
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"structure_string": "Cs1 Rb2 Ga1 F6\n1.0\n0.000000 4.726243 4.726243\n4.726243 0.000000 4.726243\n4.726243 4.726243 0.000000\nCs Rb Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.795714 0.204286 0.204286 F\n0.204286 0.204286 0.795714 F\n0.204286 0.795714 0.795714 F\n0.204286 0.795714 0.204286 F\n0.795714 0.204286 0.795714 F\n0.795714 0.795714 0.204286 F\n",
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"id": "mp-1194894",
"created_at": "2022-09-04T14:42:47.369080Z",
"structure_string": "Ca4 B10 H6 O22\n1.0\n-4.950334 -3.303066 2.291239\n4.950334 -3.303066 -2.291239\n4.996443 3.303066 10.239371\nCa B H O\n4 10 6 22\ndirect\n0.545585 0.644030 0.386234 Ca\n0.242205 0.840649 0.886234 Ca\n0.724100 0.545828 0.088814 Ca\n0.042986 0.364714 0.588814 Ca\n0.133663 0.448452 0.100088 B\n0.151635 0.966425 0.600088 B\n0.837630 0.011242 0.062994 B\n0.551752 0.225364 0.562994 B\n0.430233 0.895618 0.131913 B\n0.736295 0.701680 0.631913 B\n0.760996 0.851057 0.840527 B\n0.489470 0.079530 0.340527 B\n0.265791 0.171935 0.181412 B\n0.509477 0.915621 0.681412 B\n0.960538 0.825582 0.293804 H\n0.968222 0.333266 0.793804 H\n0.999559 0.584467 0.357494 H\n0.273026 0.357934 0.857494 H\n0.222191 0.692326 0.474614 H\n0.282288 0.252423 0.974614 H\n0.895643 0.263004 0.056007 O\n0.293003 0.160365 0.556007 O\n0.852174 0.656230 0.295385 O\n0.139156 0.443211 0.795385 O\n0.398901 0.099300 0.108447 O\n0.509147 0.709546 0.608447 O\n0.583476 0.855412 0.063113 O\n0.707701 0.479637 0.563113 O\n0.005577 0.010880 0.161530 O\n0.650650 0.155952 0.661530 O\n0.317319 0.417090 0.159576 O\n0.242486 0.842257 0.659576 O\n0.591703 0.923376 0.808533 O\n0.385157 0.216829 0.308533 O\n0.509818 0.918646 0.259515 O\n0.840869 0.749697 0.759515 O\n0.872984 0.884042 0.955332 O\n0.571291 0.082349 0.455332 O\n0.176614 0.671037 0.081906 O\n0.910870 0.905292 0.581906 O\n0.126666 0.543529 0.412582 O\n0.369054 0.285916 0.912582 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.534235554877031,
"density_atomic": 0.10231900176508522,
"volume": 410.4809397615903,
"volume_molar": 5.88565237747947,
"formula_full": "Ca4 B10 H6 O22",
"formula_reduced": "Ca2B5H3O11",
"formula_anonymous": "A2B3C5D11",
"energy": -316.69604038999995,
"energy_per_atom": -7.540381914047618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.58204039,
"band_gap": 5.5382,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.267000Z",
"spacegroup": 9
}
]
}