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{
"id": "mp-699460",
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"structure_string": "K2 Li2 H8 S4 N4 O12\n1.0\n8.568784 0.000000 0.000000\n0.000000 5.302374 0.000000\n0.000000 2.306591 8.702632\nK Li H S N O\n2 2 8 4 4 12\ndirect\n0.500014 0.202394 0.464585 K\n0.000014 0.797606 0.535415 K\n0.807318 0.093036 0.843395 Li\n0.307318 0.906964 0.156605 Li\n0.158661 0.458699 0.858461 H\n0.658661 0.541301 0.141539 H\n0.291896 0.487178 0.714966 H\n0.791896 0.512822 0.285034 H\n0.022808 0.626934 0.047681 H\n0.522808 0.373066 0.952319 H\n0.953011 0.318758 0.079006 H\n0.453011 0.681242 0.920994 H\n0.191301 0.086958 0.794087 S\n0.691301 0.913042 0.205913 S\n0.132631 0.358134 0.253437 S\n0.632631 0.641866 0.746563 S\n0.185440 0.410331 0.757230 N\n0.685440 0.589669 0.242770 N\n0.050764 0.431986 0.079155 N\n0.550764 0.568014 0.920845 N\n0.257434 0.030107 0.656637 O\n0.757434 0.969893 0.343363 O\n0.028209 0.999045 0.822835 O\n0.528209 0.000955 0.177165 O\n0.289455 0.981941 0.931386 O\n0.789455 0.018059 0.068614 O\n0.020656 0.400228 0.368310 O\n0.520656 0.599772 0.631690 O\n0.269636 0.530762 0.236949 O\n0.769636 0.469238 0.763051 O\n0.176965 0.081302 0.280715 O\n0.676965 0.918698 0.719285 O\n",
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{
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},
{
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"structure_string": "P2 H60 W24 C18 N6 O80\n1.0\n9.277456 5.356342 8.280208\n-9.277456 5.356342 8.280208\n0.000000 -10.712683 8.280208\nP H W C N O\n2 60 24 18 6 80\ndirect\n0.723370 0.723370 0.723370 P\n0.276630 0.276630 0.276630 P\n0.681041 0.820777 0.313114 H\n0.820777 0.313114 0.681041 H\n0.313114 0.681041 0.820777 H\n0.318959 0.179223 0.686886 H\n0.179223 0.686886 0.318959 H\n0.686886 0.318959 0.179223 H\n0.820513 0.903101 0.238850 H\n0.903101 0.238850 0.820513 H\n0.238850 0.820513 0.903101 H\n0.179487 0.096899 0.761150 H\n0.096899 0.761150 0.179487 H\n0.761150 0.179487 0.096899 H\n0.787883 0.866593 0.119675 H\n0.866593 0.119675 0.787883 H\n0.119675 0.787883 0.866593 H\n0.212117 0.133407 0.880325 H\n0.133407 0.880325 0.212117 H\n0.880325 0.212117 0.133407 H\n0.706697 0.950017 0.188812 H\n0.950017 0.188812 0.706697 H\n0.188812 0.706697 0.950017 H\n0.293303 0.049983 0.811188 H\n0.049983 0.811188 0.293303 H\n0.811188 0.293303 0.049983 H\n0.579188 0.719414 0.231420 H\n0.719414 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{
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"structure_string": "Na8 Li4 Ca4 V4 P8 O36\n1.0\n6.907395 0.000000 0.000000\n0.000000 10.586776 0.000000\n0.000000 0.000000 10.646148\nNa Li Ca V P O\n8 4 4 4 8 36\ndirect\n0.491574 0.144959 0.729222 Na\n0.007690 0.154035 0.740977 Na\n0.507690 0.654035 0.759023 Na\n0.991574 0.644959 0.770778 Na\n0.007690 0.345965 0.240977 Na\n0.491574 0.355041 0.229222 Na\n0.507690 0.845965 0.259023 Na\n0.991574 0.855041 0.270778 Na\n0.967180 0.997602 0.531579 Li\n0.467180 0.497602 0.968421 Li\n0.967180 0.502398 0.031579 Li\n0.467180 0.002398 0.468421 Li\n0.751160 0.439215 0.568969 Ca\n0.251160 0.939215 0.931031 Ca\n0.751160 0.060785 0.068969 Ca\n0.251160 0.560785 0.431031 Ca\n0.743779 0.792320 0.531928 V\n0.243779 0.292320 0.968072 V\n0.743779 0.707680 0.031928 V\n0.243779 0.207680 0.468072 V\n0.247391 0.855836 0.592973 P\n0.253150 0.416299 0.683610 P\n0.753150 0.916299 0.816390 P\n0.747391 0.355836 0.907027 P\n0.247391 0.644164 0.092973 P\n0.253150 0.083701 0.183610 P\n0.753150 0.583701 0.316390 P\n0.747391 0.144164 0.407027 P\n0.429704 0.816613 0.512853 O\n0.064803 0.812957 0.516612 O\n0.243360 0.005197 0.595204 O\n0.751441 0.647614 0.616657 O\n0.429859 0.484054 0.626747 O\n0.071624 0.483330 0.632529 O\n0.249745 0.274321 0.647218 O\n0.762334 0.929712 0.669290 O\n0.252550 0.800452 0.726534 O\n0.752550 0.300452 0.773466 O\n0.262334 0.429712 0.830710 O\n0.749745 0.774321 0.852782 O\n0.571624 0.983330 0.867471 O\n0.929859 0.984054 0.873253 O\n0.251441 0.147614 0.883343 O\n0.743360 0.505197 0.904796 O\n0.929704 0.316613 0.987147 O\n0.564803 0.312957 0.983388 O\n0.429704 0.683387 0.012853 O\n0.064803 0.687043 0.016612 O\n0.243360 0.494803 0.095204 O\n0.751441 0.852386 0.116657 O\n0.429859 0.015946 0.126747 O\n0.071624 0.016670 0.132529 O\n0.249745 0.225679 0.147218 O\n0.762334 0.570288 0.169290 O\n0.252550 0.699548 0.226534 O\n0.752550 0.199548 0.273466 O\n0.262334 0.070288 0.330710 O\n0.749745 0.725679 0.352782 O\n0.929859 0.515946 0.373253 O\n0.571624 0.516670 0.367471 O\n0.251441 0.352386 0.383343 O\n0.743360 0.994803 0.404796 O\n0.929704 0.183387 0.487147 O\n0.564803 0.187043 0.483388 O\n",
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{
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"structure_string": "Li6 Al6 P6 H4 O28 F2\n1.0\n5.088463 0.000000 0.000000\n-2.067700 6.830937 0.000000\n-0.804815 -0.404268 14.184772\nLi Al P H O F\n6 6 6 4 28 2\ndirect\n0.417736 0.680945 0.967831 Li\n0.090274 0.351616 0.635736 Li\n0.749207 0.009309 0.298069 Li\n0.235443 0.979562 0.708075 Li\n0.908333 0.660077 0.367727 Li\n0.555661 0.312185 0.041775 Li\n0.334661 0.333969 0.835810 Al\n0.001596 0.003397 0.500859 Al\n0.655959 0.666735 0.168170 Al\n0.674061 0.672155 0.666505 Al\n0.327046 0.333916 0.333917 Al\n0.998985 0.003780 0.999532 Al\n0.732021 0.058686 0.794349 P\n0.935107 0.611837 0.870842 P\n0.398741 0.726192 0.462086 P\n0.601427 0.277560 0.539357 P\n0.053848 0.393238 0.126180 P\n0.260606 0.945749 0.203809 P\n0.902703 0.250406 0.406035 H\n0.424352 0.083780 0.929182 H\n0.098584 0.754135 0.595366 H\n0.746881 0.417448 0.259783 H\n0.058612 0.340451 0.231686 O\n0.030568 0.154249 0.764512 O\n0.108992 0.467973 0.885673 O\n0.698220 0.814414 0.432598 O\n0.731555 0.002986 0.899962 O\n0.771231 0.131950 0.555880 O\n0.351583 0.491069 0.095591 O\n0.082393 0.786217 0.939201 O\n0.583500 0.881113 0.728551 O\n0.397690 0.670383 0.567785 O\n0.434910 0.801876 0.218635 O\n0.974747 0.836631 0.606235 O\n0.754173 0.455459 0.604706 O\n0.246143 0.549483 0.396115 O\n0.025766 0.167735 0.393613 O\n0.554415 0.199116 0.779048 O\n0.626475 0.500417 0.272569 O\n0.410425 0.119601 0.271920 O\n0.907037 0.215319 0.060367 O\n0.635383 0.520785 0.900532 O\n0.229505 0.872041 0.445743 O\n0.301675 0.167295 0.939679 O\n0.301518 0.192302 0.568314 O\n0.254989 0.006856 0.100846 O\n0.872426 0.531587 0.110985 O\n0.961733 0.851361 0.233826 O\n0.931831 0.671878 0.767278 O\n0.603020 0.331144 0.433533 O\n0.384850 0.492761 0.726602 F\n0.708069 0.827539 0.059686 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-Li-O-P",
"density": 2.961700559464466,
"density_atomic": 0.1054663905713517,
"volume": 493.0480669557017,
"volume_molar": 5.710009347409885,
"formula_full": "Li6 Al6 P6 H4 O28 F2",
"formula_reduced": "Li3Al3P3H2O14F",
"formula_anonymous": "AB2C3D3E3F14",
"energy": -370.89361811,
"energy_per_atom": -7.132569579038461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.73361811,
"band_gap": 5.7714,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.105000Z",
"spacegroup": 1
},
{
"id": "mp-1223622",
"created_at": "2022-09-04T14:47:02.223913Z",
"structure_string": "K1 Al1 Co3 Si3 H2 O12\n1.0\n-5.371252 0.000000 0.000000\n2.680831 4.657896 0.000000\n-0.851843 -1.560698 -10.420862\nK Al Co Si H O\n1 1 3 3 2 12\ndirect\n0.999736 0.006385 0.019515 K\n0.666347 0.409741 0.230227 Al\n0.337133 0.165558 0.494965 Co\n0.663748 0.828985 0.495732 Co\n0.000828 0.503303 0.496193 Co\n0.334110 0.741947 0.224734 Si\n0.331763 0.588819 0.767936 Si\n0.665638 0.253439 0.767852 Si\n0.999866 0.112558 0.307973 H\n0.003975 0.891232 0.694484 H\n0.000021 0.137610 0.400787 O\n0.004547 0.870063 0.601841 O\n0.011898 0.501893 0.169978 O\n0.999031 0.464329 0.826748 O\n0.664200 0.464937 0.399287 O\n0.336060 0.795950 0.384814 O\n0.329182 0.539369 0.613486 O\n0.665247 0.197939 0.613414 O\n0.553939 0.622184 0.168597 O\n0.433732 0.044022 0.168791 O\n0.477345 0.418562 0.825162 O\n0.521653 0.941174 0.827484 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"K",
"Al",
"Co",
"Si",
"H",
"O"
],
"chemical_system": "Al-Co-H-K-O-Si",
"density": 3.3192379086191894,
"density_atomic": 0.08438275882549913,
"volume": 260.716766152376,
"volume_molar": 7.136695746643691,
"formula_full": "K1 Al1 Co3 Si3 H2 O12",
"formula_reduced": "KAlCo3Si3(HO6)2",
"formula_anonymous": "ABC2D3E3F12",
"energy": -162.23304757999998,
"energy_per_atom": -7.374229435454544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.07504758,
"band_gap": 2.6524,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0006919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.420000Z",
"spacegroup": 1
}
]
}