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{
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{
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{
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{
"id": "mp-866078",
"created_at": "2022-09-04T14:41:19.992558Z",
"structure_string": "Na2 Nd2 S4 O16\n1.0\n6.415852 0.000000 0.000000\n1.307420 6.605532 0.000000\n0.146792 0.401287 7.056619\nNa Nd S O\n2 2 4 16\ndirect\n0.088399 0.723124 0.654983 Na\n0.911601 0.276876 0.345017 Na\n0.621734 0.228683 0.824727 Nd\n0.378266 0.771317 0.175273 Nd\n0.123553 0.204695 0.838990 S\n0.876447 0.795305 0.161010 S\n0.604515 0.705364 0.679067 S\n0.395485 0.294636 0.320933 S\n0.770839 0.526230 0.638287 O\n0.229161 0.473770 0.361713 O\n0.442244 0.754664 0.527550 O\n0.557756 0.245336 0.472450 O\n0.229825 0.375639 0.778823 O\n0.770175 0.624361 0.221177 O\n0.014329 0.131184 0.681386 O\n0.985671 0.868816 0.318614 O\n0.495561 0.642092 0.857803 O\n0.504439 0.357908 0.142197 O\n0.705600 0.881040 0.705325 O\n0.294400 0.118960 0.294675 O\n0.303764 0.041404 0.911190 O\n0.696236 0.958596 0.088810 O\n0.958764 0.260574 0.988244 O\n0.041236 0.739426 0.011756 O\n",
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{
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"structure_string": "Ca2 P4 H8 O16\n1.0\n5.579829 0.000000 0.000000\n-0.499984 7.794360 0.000000\n-2.665481 -3.208082 7.269925\nCa P H O\n2 4 8 16\ndirect\n0.808463 0.682352 0.580150 Ca\n0.191537 0.317648 0.419850 Ca\n0.172560 0.732146 0.313203 P\n0.827440 0.267854 0.686797 P\n0.477537 0.744624 0.842939 P\n0.522463 0.255376 0.157061 P\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.150791 0.143821 0.780838 H\n0.849209 0.856179 0.219162 H\n0.755982 0.017619 0.998571 H\n0.244018 0.982381 0.001429 H\n0.594934 0.322449 0.937674 H\n0.405066 0.677551 0.062326 H\n0.557434 0.713973 0.030030 O\n0.224279 0.814730 0.815796 O\n0.442566 0.286027 0.969970 O\n0.775721 0.185270 0.184204 O\n0.286385 0.101306 0.118601 O\n0.713615 0.898694 0.881399 O\n0.485208 0.578441 0.681151 O\n0.955667 0.396203 0.624657 O\n0.829900 0.370202 0.884720 O\n0.170100 0.629798 0.115280 O\n0.044333 0.603797 0.375343 O\n0.545115 0.168722 0.555668 O\n0.025813 0.902946 0.315783 O\n0.974187 0.097054 0.684217 O\n0.454885 0.831278 0.444332 O\n0.514792 0.421559 0.318849 O\n",
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{
"id": "mp-1258196",
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{
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"id": "mp-29195",
"created_at": "2022-09-04T14:40:35.988430Z",
"structure_string": "Li12 P12 O36\n1.0\n17.304123 0.000000 0.000000\n0.000000 5.411331 0.000000\n0.000000 4.086833 8.022929\nLi P O\n12 12 36\ndirect\n0.189711 0.917633 0.274525 Li\n0.689711 0.082367 0.225475 Li\n0.810289 0.082367 0.725475 Li\n0.310289 0.917633 0.774525 Li\n0.021000 0.075125 0.128967 Li\n0.521000 0.924875 0.371033 Li\n0.979000 0.924875 0.871033 Li\n0.479000 0.075125 0.628967 Li\n0.843406 0.175838 0.062469 Li\n0.343406 0.824162 0.437531 Li\n0.156594 0.824162 0.937531 Li\n0.656594 0.175838 0.562469 Li\n0.901591 0.604187 0.693815 P\n0.401591 0.395813 0.806185 P\n0.098409 0.395813 0.306185 P\n0.598409 0.604187 0.193815 P\n0.563227 0.505233 0.720306 P\n0.063227 0.494767 0.779694 P\n0.436773 0.494767 0.279694 P\n0.936773 0.505233 0.220306 P\n0.689304 0.607639 0.910514 P\n0.189304 0.392361 0.589486 P\n0.310696 0.392361 0.089486 P\n0.810696 0.607639 0.410514 P\n0.566764 0.308126 0.645376 O\n0.066764 0.691874 0.854624 O\n0.433236 0.691874 0.354624 O\n0.933236 0.308126 0.145376 O\n0.130424 0.679678 0.194039 O\n0.630424 0.320322 0.305961 O\n0.869576 0.320322 0.805961 O\n0.369576 0.679678 0.694039 O\n0.396504 0.169804 0.753352 O\n0.896504 0.830196 0.746648 O\n0.603496 0.830196 0.246648 O\n0.103496 0.169804 0.253352 O\n0.508792 0.574109 0.151274 O\n0.008792 0.425891 0.348726 O\n0.491208 0.425891 0.848726 O\n0.991208 0.574109 0.651274 O\n0.867550 0.430295 0.351983 O\n0.367550 0.569705 0.148017 O\n0.132450 0.569705 0.648017 O\n0.632450 0.430295 0.851983 O\n0.756395 0.398047 0.532084 O\n0.256395 0.601953 0.967916 O\n0.243605 0.601953 0.467916 O\n0.743605 0.398047 0.032084 O\n0.940264 0.812246 0.104675 O\n0.440264 0.187754 0.395325 O\n0.059736 0.187754 0.895325 O\n0.559736 0.812246 0.604675 O\n0.217666 0.140578 0.738677 O\n0.717666 0.859422 0.761323 O\n0.782334 0.859422 0.261323 O\n0.282334 0.140578 0.238677 O\n0.632057 0.723264 0.007534 O\n0.132057 0.276736 0.492466 O\n0.367943 0.276736 0.992466 O\n0.867943 0.723264 0.507534 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Li",
"P",
"O"
],
"chemical_system": "Li-O-P",
"density": 2.278779972327773,
"density_atomic": 0.07986649185235388,
"volume": 751.253731175769,
"volume_molar": 7.5402595260261345,
"formula_full": "Li12 P12 O36",
"formula_reduced": "LiPO3",
"formula_anonymous": "ABC3",
"energy": -428.59869552,
"energy_per_atom": -7.143311592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.86669552,
"band_gap": 5.6512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.691000Z",
"spacegroup": 14
}
]
}