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{
"id": "mp-770588",
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"structure_string": "Li4 Fe2 H8 S4 O20\n1.0\n5.584152 0.000000 0.000000\n-2.548149 6.974015 0.000000\n-1.591144 -2.905746 9.996927\nLi Fe H S O\n4 2 8 4 20\ndirect\n0.791974 0.226651 0.580247 Li\n0.869852 0.293919 0.133057 Li\n0.130148 0.706081 0.866943 Li\n0.208026 0.773349 0.419753 Li\n0.495856 0.484883 0.750894 Fe\n0.504144 0.515117 0.249106 Fe\n0.664676 0.198852 0.794325 H\n0.399128 0.093235 0.678820 H\n0.509191 0.188948 0.284755 H\n0.390857 0.116363 0.130063 H\n0.609143 0.883637 0.869937 H\n0.490809 0.811052 0.715245 H\n0.600872 0.906765 0.321180 H\n0.335324 0.801148 0.205675 H\n0.132595 0.270211 0.934972 S\n0.153547 0.262140 0.429798 S\n0.846453 0.737860 0.570202 S\n0.867405 0.729789 0.065028 S\n0.277431 0.140788 0.922081 O\n0.568820 0.210621 0.709068 O\n0.336033 0.158633 0.416892 O\n0.843888 0.159844 0.919554 O\n0.878637 0.121906 0.412638 O\n0.779012 0.584694 0.926863 O\n0.163121 0.389867 0.834416 O\n0.226847 0.402796 0.568111 O\n0.158739 0.380324 0.329244 O\n0.539348 0.222513 0.200388 O\n0.460652 0.777487 0.799612 O\n0.841261 0.619676 0.670756 O\n0.773153 0.597204 0.431889 O\n0.836879 0.610133 0.165584 O\n0.220988 0.415306 0.073137 O\n0.121363 0.878094 0.587362 O\n0.156112 0.840156 0.080446 O\n0.663967 0.841367 0.583108 O\n0.431180 0.789379 0.290932 O\n0.722569 0.859212 0.077919 O\n",
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{
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"structure_string": "Ca5 B3 O9 F1\n1.0\n8.116282 4.099035 0.000000\n-8.116282 4.099035 0.000000\n0.000000 0.665821 3.509739\nCa B O F\n5 3 9 1\ndirect\n0.738021 0.382316 0.996046 Ca\n0.065157 0.301492 0.652148 Ca\n0.301492 0.065157 0.652148 Ca\n0.382316 0.738021 0.996046 Ca\n0.793057 0.793057 0.363255 Ca\n0.680389 0.073223 0.406810 B\n0.440521 0.440521 0.035676 B\n0.073223 0.680389 0.406810 B\n0.612469 0.612469 0.948864 O\n0.593643 0.885050 0.421226 O\n0.280048 0.428170 0.079867 O\n0.858647 0.205200 0.205494 O\n0.428170 0.280048 0.079867 O\n0.205200 0.858647 0.205494 O\n0.592219 0.136992 0.590033 O\n0.136992 0.592219 0.590033 O\n0.885050 0.593643 0.421226 O\n0.999786 0.999786 0.751355 F\n",
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{
"id": "mp-1248468",
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"structure_string": "Na4 Ca4 Al4 Si8 O28\n1.0\n11.504440 0.000000 0.000000\n0.000000 7.685079 0.000000\n0.000000 0.000000 7.872505\nNa Ca Al Si O\n4 4 4 8 28\ndirect\n0.913184 0.768233 0.283973 Na\n0.586816 0.731767 0.783973 Na\n0.413184 0.231767 0.716027 Na\n0.086816 0.268233 0.216027 Na\n0.104750 0.066007 0.594022 Ca\n0.395250 0.433993 0.094022 Ca\n0.604750 0.933993 0.405978 Ca\n0.895250 0.566007 0.905978 Ca\n0.991728 0.992197 0.990598 Al\n0.491728 0.007803 0.009402 Al\n0.508272 0.507803 0.490598 Al\n0.008272 0.492197 0.509402 Al\n0.642071 0.651660 0.136929 Si\n0.635544 0.358157 0.853445 Si\n0.864456 0.141843 0.353445 Si\n0.857929 0.848340 0.636929 Si\n0.142071 0.348340 0.863071 Si\n0.135544 0.641843 0.146555 Si\n0.357929 0.151660 0.363071 Si\n0.364456 0.858157 0.646555 Si\n0.082642 0.481589 0.008603 O\n0.082849 0.153931 0.900125 O\n0.060947 0.808583 0.078753 O\n0.074171 0.582233 0.327492 O\n0.090178 0.398305 0.675722 O\n0.220044 0.158174 0.381050 O\n0.227099 0.859067 0.647216 O\n0.272901 0.640933 0.147216 O\n0.279956 0.341826 0.881050 O\n0.425829 0.917767 0.827492 O\n0.439053 0.691417 0.578753 O\n0.417151 0.346069 0.400125 O\n0.409822 0.101695 0.175722 O\n0.417358 0.018411 0.508602 O\n0.582642 0.518411 0.991398 O\n0.582849 0.846069 0.099875 O\n0.590178 0.601695 0.324278 O\n0.574171 0.417767 0.672508 O\n0.560947 0.191417 0.921247 O\n0.727099 0.140933 0.352784 O\n0.720044 0.841826 0.618950 O\n0.772901 0.359067 0.852784 O\n0.779956 0.658174 0.118950 O\n0.909822 0.898305 0.824278 O\n0.917151 0.653931 0.599875 O\n0.939053 0.308583 0.421247 O\n0.925829 0.082233 0.172508 O\n0.917358 0.981589 0.491397 O\n",
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],
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"formula_full": "Na4 Ca4 Al4 Si8 O28",
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"spacegroup": 19
},
{
"id": "mp-581326",
"created_at": "2022-09-04T14:44:05.283853Z",
"structure_string": "Si4 Mo4 P12 O44\n1.0\n13.804322 -4.317640 0.000000\n13.804322 4.317640 0.000000\n12.453874 0.000000 7.355429\nSi Mo P O\n4 4 12 44\ndirect\n0.960754 0.960754 0.960754 Si\n0.460754 0.460754 0.460754 Si\n0.539246 0.539246 0.539246 Si\n0.039246 0.039246 0.039246 Si\n0.840508 0.840508 0.840508 Mo\n0.659492 0.659492 0.659492 Mo\n0.159492 0.159492 0.159492 Mo\n0.340508 0.340508 0.340508 Mo\n0.219464 0.511387 0.911213 P\n0.011387 0.719464 0.411213 P\n0.511387 0.911213 0.219464 P\n0.280536 0.588787 0.988613 P\n0.988613 0.280536 0.588787 P\n0.588787 0.988613 0.280536 P\n0.911213 0.219464 0.511387 P\n0.719464 0.411213 0.011387 P\n0.088787 0.780536 0.488613 P\n0.780536 0.488613 0.088787 P\n0.488613 0.088787 0.780536 P\n0.411213 0.011387 0.719464 P\n0.527038 0.438927 0.152471 O\n0.960399 0.281027 0.331107 O\n0.652471 0.938927 0.027038 O\n0.039601 0.718973 0.668893 O\n0.357979 0.592021 0.708119 O\n0.347529 0.061073 0.972962 O\n0.972962 0.347529 0.061073 O\n0.472962 0.561073 0.847529 O\n0.281027 0.331107 0.960399 O\n0.527888 0.972112 0.750000 O\n0.791881 0.907979 0.142021 O\n0.472112 0.027888 0.250000 O\n0.438927 0.152471 0.527038 O\n0.152471 0.527038 0.438927 O\n0.642021 0.407979 0.291881 O\n0.027038 0.652471 0.938927 O\n0.092021 0.857979 0.208119 O\n0.407979 0.291881 0.642021 O\n0.460399 0.831107 0.781027 O\n0.539601 0.168893 0.218973 O\n0.331107 0.960399 0.281027 O\n0.250000 0.472112 0.027888 O\n0.857979 0.208119 0.092021 O\n0.718973 0.668893 0.039601 O\n0.561073 0.847529 0.472962 O\n0.781027 0.460399 0.831107 O\n0.938927 0.027038 0.652471 O\n0.972112 0.750000 0.527888 O\n0.291881 0.642021 0.407979 O\n0.668893 0.039601 0.718973 O\n0.218973 0.539601 0.168893 O\n0.750000 0.527888 0.972112 O\n0.168893 0.218973 0.539601 O\n0.027888 0.250000 0.472112 O\n0.000000 0.000000 0.000000 O\n0.831107 0.781027 0.460399 O\n0.708119 0.357979 0.592021 O\n0.208119 0.092021 0.857979 O\n0.592021 0.708119 0.357979 O\n0.142021 0.791881 0.907979 O\n0.907979 0.142021 0.791881 O\n0.500000 0.500000 0.500000 O\n0.061073 0.972962 0.347529 O\n0.847529 0.472962 0.561073 O\n",
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{
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{
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{
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"id": "mp-1229061",
"created_at": "2022-09-04T14:46:20.319628Z",
"structure_string": "Ba8 Pb4 S12 O48\n1.0\n5.544275 0.000000 0.000000\n0.000000 8.870336 0.000000\n0.000000 0.107403 21.614497\nBa Pb S O\n8 4 12 48\ndirect\n0.000000 0.185646 0.614217 Ba\n0.000000 0.185507 0.280166 Ba\n0.500000 0.318707 0.781090 Ba\n0.500000 0.317992 0.447331 Ba\n0.500000 0.316650 0.113736 Ba\n0.500000 0.815597 0.719908 Ba\n0.500000 0.815352 0.386044 Ba\n0.500000 0.816774 0.052200 Ba\n0.000000 0.694558 0.890054 Pb\n0.000000 0.688932 0.555273 Pb\n0.000000 0.689184 0.221836 Pb\n0.000000 0.193570 0.945777 Pb\n0.500000 0.935664 0.895239 S\n0.500000 0.931170 0.562204 S\n0.500000 0.930819 0.228576 S\n0.500000 0.435590 0.937888 S\n0.500000 0.441779 0.603795 S\n0.500000 0.441818 0.270370 S\n0.000000 0.061512 0.772423 S\n0.000000 0.061915 0.437555 S\n0.000000 0.062800 0.102842 S\n0.000000 0.563898 0.729692 S\n0.000000 0.563783 0.396129 S\n0.000000 0.562026 0.061768 S\n0.500000 0.085953 0.866242 O\n0.500000 0.084105 0.535002 O\n0.500000 0.083866 0.201538 O\n0.500000 0.585590 0.966762 O\n0.500000 0.588978 0.634684 O\n0.500000 0.588959 0.301350 O\n0.000000 0.908665 0.800050 O\n0.000000 0.910624 0.466550 O\n0.000000 0.911179 0.131843 O\n0.000000 0.411637 0.702237 O\n0.000000 0.411688 0.368619 O\n0.000000 0.409557 0.034079 O\n0.278417 0.919276 0.935840 O\n0.279528 0.912564 0.602690 O\n0.279468 0.912053 0.269045 O\n0.721502 0.419796 0.897386 O\n0.720198 0.428391 0.563098 O\n0.720269 0.428625 0.229728 O\n0.781771 0.080636 0.731766 O\n0.781328 0.079188 0.396878 O\n0.781242 0.080354 0.062276 O\n0.218653 0.582459 0.769994 O\n0.218502 0.582333 0.436498 O\n0.218426 0.580753 0.102023 O\n0.218229 0.080636 0.731766 O\n0.218672 0.079188 0.396878 O\n0.218758 0.080354 0.062276 O\n0.781347 0.582459 0.769994 O\n0.781498 0.582333 0.436498 O\n0.781574 0.580753 0.102023 O\n0.721583 0.919276 0.935840 O\n0.720472 0.912564 0.602690 O\n0.720532 0.912053 0.269045 O\n0.278498 0.419796 0.897386 O\n0.279802 0.428391 0.563098 O\n0.279731 0.428625 0.229728 O\n0.500000 0.810151 0.849840 O\n0.500000 0.809578 0.515235 O\n0.500000 0.809364 0.181545 O\n0.500000 0.309619 0.983637 O\n0.500000 0.313073 0.648580 O\n0.500000 0.313068 0.315142 O\n0.000000 0.183282 0.820041 O\n0.000000 0.185635 0.483989 O\n0.000000 0.185858 0.149714 O\n0.000000 0.685535 0.681352 O\n0.000000 0.685625 0.347870 O\n0.000000 0.684317 0.013540 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ba",
"Pb",
"S",
"O"
],
"chemical_system": "Ba-O-Pb-S",
"density": 4.811643269635074,
"density_atomic": 0.06773334580017971,
"volume": 1062.9919303323263,
"volume_molar": 8.890954210007477,
"formula_full": "Ba8 Pb4 S12 O48",
"formula_reduced": "Ba2Pb(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -492.87166493,
"energy_per_atom": -6.845439790694445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.89566493,
"band_gap": 4.2393,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.592000Z",
"spacegroup": 6
}
]
}