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{
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{
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"created_at": "2022-09-04T14:43:56.163569Z",
"structure_string": "Zn2 H24 C4 S4 N8 Cl4 O8\n1.0\n14.472108 0.000000 0.000000\n0.000000 4.936248 0.000000\n0.000000 0.000000 9.391231\nZn H C S N Cl O\n2 24 4 4 8 4 8\ndirect\n0.000000 0.410019 0.337056 Zn\n0.500000 0.589981 0.837056 Zn\n0.630260 0.243921 0.268145 H\n0.369740 0.243921 0.268145 H\n0.869740 0.756079 0.768145 H\n0.130260 0.756079 0.768145 H\n0.587404 0.010400 0.401855 H\n0.412596 0.010400 0.401855 H\n0.912596 0.989600 0.901855 H\n0.087404 0.989600 0.901855 H\n0.669270 0.264650 0.451362 H\n0.330730 0.264650 0.451362 H\n0.830730 0.735350 0.951362 H\n0.169270 0.735350 0.951362 H\n0.833827 0.153530 0.193420 H\n0.166173 0.153530 0.193420 H\n0.666173 0.846470 0.693420 H\n0.333827 0.846470 0.693420 H\n0.833228 0.363033 0.437201 H\n0.166772 0.363033 0.437201 H\n0.666772 0.636967 0.937201 H\n0.333228 0.636967 0.937201 H\n0.892333 0.081999 0.480490 H\n0.107667 0.081999 0.480490 H\n0.607667 0.918001 0.980490 H\n0.392333 0.918001 0.980490 H\n0.646686 0.130273 0.365181 C\n0.353314 0.130273 0.365181 C\n0.853314 0.869727 0.865181 C\n0.146686 0.869727 0.865181 C\n0.735328 0.892236 0.327367 S\n0.264672 0.892236 0.327367 S\n0.764672 0.107764 0.827367 S\n0.235328 0.107764 0.827367 S\n0.833552 0.056076 0.289803 N\n0.166448 0.056076 0.289803 N\n0.666448 0.943924 0.789803 N\n0.333552 0.943924 0.789803 N\n0.876095 0.212898 0.398778 N\n0.123905 0.212898 0.398778 N\n0.623905 0.787102 0.898778 N\n0.376095 0.787102 0.898778 N\n0.000000 0.717784 0.516724 Cl\n0.500000 0.282216 0.016724 Cl\n0.000000 0.418859 0.100784 Cl\n0.500000 0.581141 0.600784 Cl\n0.713490 0.747105 0.198266 O\n0.286510 0.747105 0.198266 O\n0.786510 0.252895 0.698266 O\n0.213490 0.252895 0.698266 O\n0.753806 0.743028 0.457855 O\n0.246194 0.743028 0.457855 O\n0.746194 0.256972 0.957855 O\n0.253806 0.256972 0.957855 O\n",
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{
"id": "mp-759803",
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"structure_string": "Li6 V3 Cr3 P6 H6 O30\n1.0\n5.426990 0.000000 0.000000\n-2.608702 6.980996 0.000000\n-0.650003 -1.639758 14.350482\nLi V Cr P H O\n6 3 3 6 6 30\ndirect\n0.265677 0.868299 0.692201 Li\n0.067422 0.464621 0.641334 Li\n0.400541 0.797528 0.973969 Li\n0.599532 0.202527 0.025120 Li\n0.932385 0.534986 0.359049 Li\n0.734313 0.132111 0.308346 Li\n0.665684 0.666486 0.166918 V\n0.999870 0.999949 0.500075 V\n0.000011 0.999801 0.999461 V\n0.334350 0.333393 0.832988 Cr\n0.333834 0.333657 0.333496 Cr\n0.666249 0.666561 0.666938 Cr\n0.020496 0.380350 0.148552 P\n0.313118 0.954188 0.185717 P\n0.354260 0.712191 0.481421 P\n0.645409 0.287751 0.518906 P\n0.687623 0.048141 0.814075 P\n0.978971 0.617316 0.851312 P\n0.046728 0.988264 0.325928 H\n0.288238 0.347749 0.005953 H\n0.381822 0.321540 0.660822 H\n0.619599 0.678038 0.341137 H\n0.709507 0.652874 0.991703 H\n0.953470 0.011474 0.674307 H\n0.080900 0.826096 0.900598 O\n0.042735 0.838913 0.218481 O\n0.137736 0.792055 0.451752 O\n0.196651 0.539621 0.881396 O\n0.298768 0.959074 0.077618 O\n0.037036 0.375403 0.256449 O\n0.370169 0.707366 0.589358 O\n0.252615 0.502723 0.432683 O\n0.049582 0.097183 0.371315 O\n0.290122 0.495226 0.114936 O\n0.285323 0.238447 0.960792 O\n0.587153 0.838520 0.765510 O\n0.528456 0.873875 0.215924 O\n0.380343 0.430482 0.705346 O\n0.623579 0.827855 0.447999 O\n0.376021 0.172100 0.552230 O\n0.618161 0.569280 0.295913 O\n0.469968 0.125845 0.784051 O\n0.414412 0.163749 0.234199 O\n0.718004 0.762031 0.037941 O\n0.707075 0.503081 0.884783 O\n0.949757 0.902429 0.628861 O\n0.746592 0.497238 0.567591 O\n0.629663 0.292261 0.410929 O\n0.962062 0.623638 0.743568 O\n0.702509 0.042385 0.922093 O\n0.804993 0.460613 0.118468 O\n0.862214 0.208049 0.548467 O\n0.960112 0.163047 0.781565 O\n0.918178 0.171616 0.099455 O\n",
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{
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{
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"id": "mp-781078",
"created_at": "2022-09-04T14:43:24.792187Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n8.081388 0.000000 0.000000\n0.000000 7.554838 0.000000\n0.000000 2.477566 9.429205\nLi V P H O\n6 4 8 4 32\ndirect\n0.370517 0.903742 0.822467 Li\n0.136438 0.402539 0.574959 Li\n0.636438 0.597461 0.425041 Li\n0.870517 0.096258 0.177533 Li\n0.131378 0.402507 0.074934 Li\n0.631378 0.597493 0.925066 Li\n0.504628 0.251001 0.625654 V\n0.004628 0.748999 0.374346 V\n0.496969 0.241957 0.127348 V\n0.996969 0.758043 0.872652 V\n0.346903 0.516983 0.811990 P\n0.850363 0.484355 0.692591 P\n0.151941 0.009980 0.562564 P\n0.651941 0.990020 0.437436 P\n0.350363 0.515645 0.307409 P\n0.846903 0.483017 0.188010 P\n0.155773 0.017951 0.058123 P\n0.655773 0.982049 0.941877 P\n0.509708 0.768363 0.602953 H\n0.009708 0.231637 0.397047 H\n0.494119 0.741212 0.133222 H\n0.994119 0.258788 0.866778 H\n0.552310 0.089504 0.814827 O\n0.177587 0.562358 0.869491 O\n0.827238 0.606944 0.798917 O\n0.445261 0.693340 0.751686 O\n0.049018 0.896509 0.692648 O\n0.315710 0.059966 0.621191 O\n0.946608 0.306320 0.759695 O\n0.326582 0.398492 0.704588 O\n0.667986 0.103787 0.544978 O\n0.058507 0.195485 0.499247 O\n0.682084 0.442874 0.635527 O\n0.959032 0.586993 0.566660 O\n0.558507 0.804515 0.500753 O\n0.167986 0.896213 0.455022 O\n0.815710 0.940034 0.378809 O\n0.549018 0.103491 0.307352 O\n0.459032 0.413007 0.433340 O\n0.182084 0.557126 0.364473 O\n0.826582 0.601508 0.295412 O\n0.446608 0.693680 0.240305 O\n0.052310 0.910496 0.185173 O\n0.330675 0.067102 0.101302 O\n0.945261 0.306660 0.248314 O\n0.327238 0.393056 0.201083 O\n0.674094 0.102635 0.049988 O\n0.059654 0.196789 0.998251 O\n0.677587 0.437642 0.130509 O\n0.951883 0.597934 0.058613 O\n0.559654 0.803211 0.001749 O\n0.174094 0.897365 0.950012 O\n0.830675 0.932898 0.898698 O\n0.451883 0.402066 0.941387 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9110284769286143,
"density_atomic": 0.0938010214079273,
"volume": 575.6866949791696,
"volume_molar": 6.420122797821749,
"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -399.87415558,
"energy_per_atom": -7.4050769551851845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.09015558,
"band_gap": 0.9395000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.687000Z",
"spacegroup": 4
}
]
}