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"structure_string": "Ga8 As16 H102 C32 S36 O3\n1.0\n10.222926 0.000404 0.005931\n0.000512 12.891513 0.002519\n0.013752 0.004492 23.888911\nGa As H C S O\n8 16 102 32 36 3\ndirect\n0.000809 0.539197 0.601984 Ga\n0.499078 0.460828 0.102101 Ga\n0.500644 0.960883 0.398036 Ga\n0.998705 0.038800 0.897426 Ga\n0.223673 0.736654 0.644463 Ga\n0.276617 0.264613 0.144690 Ga\n0.723457 0.764790 0.355439 Ga\n0.777089 0.234892 0.855294 Ga\n0.079917 0.573548 0.746270 As\n0.420453 0.426631 0.246475 As\n0.579557 0.926701 0.253633 As\n0.921089 0.073118 0.753547 As\n0.435397 0.934498 0.693277 As\n0.063885 0.064606 0.194007 As\n0.936136 0.564622 0.305996 As\n0.563678 0.434516 0.805758 As\n0.785799 0.347675 0.551040 As\n0.714309 0.652363 0.051151 As\n0.285753 0.152357 0.448984 As\n0.213838 0.847800 0.949151 As\n0.282525 0.594512 0.520892 As\n0.217609 0.405647 0.020681 As\n0.782325 0.905731 0.479402 As\n0.718008 0.094408 0.979466 As\n0.700439 0.396188 0.455251 H\n0.799747 0.603893 0.955154 H\n0.200446 0.103797 0.544819 H\n0.299711 0.896151 0.044831 H\n0.596475 0.077852 0.677565 H\n0.903138 0.921605 0.177600 H\n0.096892 0.421613 0.322442 H\n0.403003 0.578614 0.822228 H\n0.133174 0.559903 0.847628 H\n0.366619 0.440150 0.347712 H\n0.633429 0.940160 0.152344 H\n0.866312 0.059766 0.652444 H\n0.850533 0.609822 0.775288 H\n0.649813 0.389673 0.275459 H\n0.350214 0.889726 0.224561 H\n0.150100 0.110606 0.724386 H\n0.117390 0.730986 0.495794 H\n0.382594 0.268921 0.995728 H\n0.617386 0.768946 0.504296 H\n0.882586 0.231186 0.004288 H\n0.198314 0.448843 0.810028 H\n0.301477 0.551264 0.310147 H\n0.698490 0.051263 0.189862 H\n0.801378 0.948660 0.690233 H\n0.490196 0.007437 0.787889 H\n0.010308 0.991740 0.288634 H\n0.989711 0.491727 0.211385 H\n0.510206 0.508256 0.711334 H\n0.537767 0.347664 0.556269 H\n0.962283 0.652366 0.056197 H\n0.037746 0.152349 0.443799 H\n0.462364 0.847907 0.943539 H\n0.958182 0.714324 0.795874 H\n0.541711 0.285876 0.295935 H\n0.458335 0.785957 0.204110 H\n0.041858 0.214362 0.703956 H\n0.436960 0.117975 0.654358 H\n0.062954 0.881939 0.154353 H\n0.937066 0.381930 0.345691 H\n0.563126 0.616834 0.845402 H\n0.162418 0.656063 0.434997 H\n0.337763 0.343708 0.934871 H\n0.662013 0.843600 0.565198 H\n0.837686 0.156440 0.065185 H\n0.488713 0.595886 0.464153 H\n0.011441 0.404024 0.964197 H\n0.988599 0.904089 0.535832 H\n0.511354 0.095990 0.035897 H\n0.533576 0.030590 0.611774 H\n0.966638 0.969881 0.112023 H\n0.033376 0.469822 0.388002 H\n0.466265 0.530102 0.887874 H\n0.903257 0.704658 0.723960 H\n0.596611 0.295446 0.223942 H\n0.403414 0.795477 0.276092 H\n0.096490 0.204668 0.775933 H\n0.329752 0.049080 0.766970 H\n0.170739 0.950488 0.267247 H\n0.829282 0.450437 0.232781 H\n0.670543 0.549474 0.732681 H\n0.472944 0.476018 0.502500 H\n0.027074 0.523923 0.002523 H\n0.972952 0.023990 0.497481 H\n0.527217 0.976232 0.997547 H\n0.762302 0.265373 0.455785 H\n0.738504 0.734988 0.956006 H\n0.262235 0.234651 0.544231 H\n0.237884 0.765241 0.044329 H\n0.605708 0.294457 0.619249 H\n0.894192 0.705487 0.119220 H\n0.105965 0.205470 0.380782 H\n0.391880 0.794571 0.880638 H\n0.272413 0.753949 0.461464 H\n0.227587 0.245990 0.961480 H\n0.772386 0.746047 0.538555 H\n0.727498 0.254191 0.038631 H\n0.873760 0.373673 0.453605 H\n0.626383 0.626476 0.953910 H\n0.373726 0.126346 0.546329 H\n0.126442 0.873589 0.046521 H\n0.604281 0.219154 0.555560 H\n0.895740 0.780908 0.055505 H\n0.104224 0.280852 0.444477 H\n0.395818 0.719271 0.944432 H\n0.352998 0.919426 0.792643 H\n0.146815 0.080186 0.293035 H\n0.853202 0.580185 0.206997 H\n0.646908 0.419954 0.706707 H\n0.379719 0.495292 0.439902 H\n0.120213 0.504775 0.939796 H\n0.879790 0.004785 0.560214 H\n0.620002 0.995218 0.060280 H\n0.025910 0.455718 0.826291 H\n0.473970 0.544335 0.326361 H\n0.526027 0.044325 0.173645 H\n0.973804 0.955565 0.673574 H\n0.360492 0.306388 0.706697 H\n0.138782 0.693706 0.206722 H\n0.860948 0.193542 0.293232 H\n0.274921 0.343997 0.656958 H\n0.224967 0.656056 0.157091 H\n0.775109 0.156161 0.343047 H\n0.397232 0.983209 0.769080 C\n0.103035 0.016144 0.269597 C\n0.896978 0.516092 0.230428 C\n0.602894 0.483788 0.730284 C\n0.113949 0.500344 0.815814 C\n0.385869 0.499827 0.315923 C\n0.614127 0.999814 0.184111 C\n0.885720 0.000058 0.684185 C\n0.779859 0.345432 0.469329 C\n0.720500 0.654778 0.969325 C\n0.279836 0.154591 0.530678 C\n0.220355 0.845324 0.030804 C\n0.198256 0.695985 0.472515 C\n0.301806 0.303890 0.972462 C\n0.698101 0.803934 0.527586 C\n0.801757 0.196280 0.027633 C\n0.422243 0.533178 0.476605 C\n0.077775 0.466823 0.976561 C\n0.922229 0.966878 0.523447 C\n0.577839 0.033248 0.023529 C\n0.929411 0.661845 0.761894 C\n0.570621 0.338260 0.261900 C\n0.429432 0.838323 0.238131 C\n0.070728 0.161935 0.737941 C\n0.613580 0.296983 0.573628 C\n0.886467 0.703061 0.073595 C\n0.113607 0.203022 0.426408 C\n0.386431 0.797121 0.926360 C\n0.508657 0.054543 0.654470 C\n0.991134 0.945276 0.154648 C\n0.008879 0.445258 0.345382 C\n0.490583 0.554198 0.845127 C\n0.942163 0.260251 0.584319 S\n0.557582 0.739958 0.083975 S\n0.442204 0.239680 0.415510 S\n0.059118 0.758960 0.915838 S\n0.034304 0.450128 0.686016 S\n0.465232 0.549976 0.185896 S\n0.534718 0.050051 0.314078 S\n0.966349 0.950061 0.813821 S\n0.243094 0.913952 0.650124 S\n0.254362 0.087280 0.149876 S\n0.745647 0.587377 0.350030 S\n0.753591 0.412738 0.850140 S\n0.150656 0.463537 0.540075 S\n0.349473 0.536374 0.039972 S\n0.650679 0.036443 0.459825 S\n0.849801 0.963891 0.960315 S\n0.787402 0.514957 0.574417 S\n0.712511 0.485020 0.074180 S\n0.287272 0.985033 0.425631 S\n0.212247 0.014816 0.925715 S\n0.558872 0.803691 0.692155 S\n0.936330 0.193842 0.194212 S\n0.063948 0.693696 0.305551 S\n0.435050 0.306350 0.805965 S\n0.258839 0.663982 0.732738 S\n0.241481 0.336355 0.232900 S\n0.758497 0.836261 0.267061 S\n0.742141 0.163928 0.767185 S\n0.019623 0.713061 0.610561 S\n0.480439 0.286846 0.110331 S\n0.519434 0.786877 0.389498 S\n0.980502 0.213157 0.889826 S\n0.390161 0.666709 0.590051 S\n0.110222 0.334203 0.090088 S\n0.889780 0.834206 0.409986 S\n0.610509 0.165879 0.910167 S\n0.341621 0.292889 0.667134 O\n0.158495 0.707452 0.167217 O\n0.841352 0.207589 0.332698 O\n",
"nsites": 197,
"nelements": 6,
"elements": [
"Ga",
"As",
"H",
"C",
"S",
"O"
],
"chemical_system": "As-C-Ga-H-O-S",
"density": 1.8175719110411135,
"density_atomic": 0.06257356913075189,
"volume": 3148.2941238073636,
"volume_molar": 9.624096633222747,
"formula_full": "Ga8 As16 H102 C32 S36 O3",
"formula_reduced": "Ga8As16H102C32(S12O)3",
"formula_anonymous": "A3B8C16D32E36F102",
"energy": -966.6830862,
"energy_per_atom": -4.90702074213198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.5140862,
"band_gap": 2.5981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.385000Z",
"spacegroup": 1
},
{
"id": "mp-1194692",
"created_at": "2022-09-04T14:41:03.071078Z",
"structure_string": "Na8 Zr4 Si24 H24 O72\n1.0\n7.207048 0.000000 0.000000\n0.000000 14.848600 0.000000\n0.000000 0.000000 14.863444\nNa Zr Si H O\n8 4 24 24 72\ndirect\n0.439106 0.750000 0.768952 Na\n0.560894 0.250000 0.231048 Na\n0.439106 0.250000 0.731048 Na\n0.560894 0.750000 0.268952 Na\n0.995495 0.500000 0.750000 Na\n0.004505 0.000000 0.250000 Na\n0.004505 0.500000 0.250000 Na\n0.995495 0.000000 0.750000 Na\n0.495954 0.500000 0.750000 Zr\n0.504046 0.000000 0.250000 Zr\n0.504046 0.500000 0.250000 Zr\n0.495954 0.000000 0.750000 Zr\n0.772709 0.646367 0.613955 Si\n0.227291 0.146367 0.386045 Si\n0.772709 0.353633 0.886045 Si\n0.227291 0.853633 0.113955 Si\n0.227291 0.353633 0.386045 Si\n0.772709 0.853633 0.613955 Si\n0.227291 0.646367 0.113955 Si\n0.772709 0.146367 0.886045 Si\n0.507422 0.642275 0.952642 Si\n0.492578 0.142275 0.047358 Si\n0.507422 0.357725 0.547358 Si\n0.492578 0.857725 0.452642 Si\n0.492578 0.357725 0.047358 Si\n0.507422 0.857725 0.952642 Si\n0.492578 0.642275 0.452642 Si\n0.507422 0.142275 0.547358 Si\n0.218362 0.644507 0.608030 Si\n0.781638 0.144507 0.391970 Si\n0.218362 0.355493 0.891970 Si\n0.781638 0.855493 0.108030 Si\n0.781638 0.355493 0.391970 Si\n0.218362 0.855493 0.608030 Si\n0.781638 0.644507 0.108030 Si\n0.218362 0.144507 0.891970 Si\n0.900510 0.582224 0.925870 H\n0.099490 0.082224 0.074130 H\n0.900510 0.417776 0.574130 H\n0.099490 0.917776 0.425870 H\n0.099490 0.417776 0.074130 H\n0.900510 0.917776 0.925870 H\n0.099490 0.582224 0.425870 H\n0.900510 0.082224 0.574130 H\n0.057402 0.803527 0.834144 H\n0.942598 0.303527 0.165856 H\n0.057402 0.196473 0.665856 H\n0.942598 0.696473 0.334144 H\n0.942598 0.196473 0.165856 H\n0.057402 0.696473 0.834144 H\n0.942598 0.803527 0.334144 H\n0.057402 0.303527 0.665856 H\n0.117268 0.582154 0.923789 H\n0.882732 0.082153 0.076211 H\n0.117268 0.417846 0.576211 H\n0.882732 0.917846 0.423789 H\n0.882732 0.417846 0.076211 H\n0.117268 0.917846 0.923789 H\n0.882732 0.582154 0.423789 H\n0.117268 0.082153 0.576211 H\n0.994912 0.638258 0.596024 O\n0.005088 0.138258 0.403976 O\n0.994912 0.361742 0.903976 O\n0.005088 0.861742 0.096024 O\n0.005088 0.361742 0.403976 O\n0.994912 0.861742 0.596024 O\n0.005088 0.638258 0.096024 O\n0.994912 0.138258 0.903976 O\n0.719905 0.750000 0.645217 O\n0.280095 0.250000 0.354783 O\n0.719905 0.250000 0.854783 O\n0.280095 0.750000 0.145217 O\n0.707409 0.577472 0.690641 O\n0.292591 0.077472 0.309359 O\n0.707409 0.422528 0.809359 O\n0.292591 0.922528 0.190641 O\n0.292591 0.422528 0.309359 O\n0.707409 0.922528 0.690641 O\n0.292591 0.577472 0.190641 O\n0.707409 0.077472 0.809359 O\n0.678083 0.625673 0.515057 O\n0.321917 0.125673 0.484943 O\n0.678083 0.374327 0.984943 O\n0.321917 0.874327 0.015057 O\n0.321917 0.374327 0.484943 O\n0.678083 0.874327 0.515057 O\n0.321917 0.625673 0.015057 O\n0.678083 0.125673 0.984943 O\n0.523266 0.750000 0.928202 O\n0.476734 0.250000 0.071798 O\n0.523266 0.250000 0.571798 O\n0.476734 0.750000 0.428202 O\n0.491992 0.588700 0.859766 O\n0.508008 0.088700 0.140234 O\n0.491992 0.411300 0.640234 O\n0.508008 0.911300 0.359766 O\n0.508008 0.411300 0.140234 O\n0.491992 0.911300 0.859766 O\n0.508008 0.588700 0.359766 O\n0.491992 0.088700 0.640234 O\n0.304312 0.613389 0.509337 O\n0.695688 0.113389 0.490663 O\n0.304312 0.386611 0.990663 O\n0.695688 0.886611 0.009337 O\n0.695688 0.386611 0.490663 O\n0.304312 0.886611 0.509337 O\n0.695688 0.613389 0.009337 O\n0.304312 0.113389 0.990663 O\n0.282123 0.750000 0.624682 O\n0.717877 0.250000 0.375318 O\n0.282123 0.250000 0.875318 O\n0.717877 0.750000 0.124682 O\n0.291244 0.582767 0.689421 O\n0.708756 0.082767 0.310579 O\n0.291244 0.417233 0.810579 O\n0.708756 0.917233 0.189421 O\n0.708756 0.417233 0.310579 O\n0.291244 0.917233 0.689421 O\n0.708756 0.582767 0.189421 O\n0.291244 0.082767 0.810579 O\n0.007596 0.581689 0.884795 O\n0.992404 0.081689 0.115205 O\n0.007596 0.418311 0.615205 O\n0.992404 0.918311 0.384795 O\n0.992404 0.418311 0.115205 O\n0.007596 0.918311 0.884795 O\n0.992404 0.581689 0.384795 O\n0.007596 0.081689 0.615205 O\n0.120657 0.750000 0.809908 O\n0.879343 0.250000 0.190092 O\n0.120657 0.250000 0.690092 O\n0.879343 0.750000 0.309908 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si-Zr",
"density": 2.5044906694418665,
"density_atomic": 0.08298728515744941,
"volume": 1590.6051119705887,
"volume_molar": 7.25670293777458,
"formula_full": "Na8 Zr4 Si24 H24 O72",
"formula_reduced": "Na2ZrSi6(HO3)6",
"formula_anonymous": "AB2C6D6E18",
"energy": -966.53686822,
"energy_per_atom": -7.322249001666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -917.07286822,
"band_gap": 4.9411000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3012082,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.401000Z",
"spacegroup": 57
}
]
}