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{
"id": "mp-24507",
"created_at": "2022-09-04T14:47:08.645447Z",
"structure_string": "Na24 Zn12 P16 H24 O76\n1.0\n12.081437 0.000000 0.000000\n0.000000 12.081437 0.000000\n0.000000 0.000000 12.081437\nNa Zn P H O\n24 12 16 24 76\ndirect\n0.327552 0.506040 0.248102 Na\n0.248102 0.327552 0.506040 Na\n0.506040 0.248102 0.327552 Na\n0.993960 0.751898 0.827552 Na\n0.748102 0.172448 0.493960 Na\n0.493960 0.748102 0.172448 Na\n0.251898 0.672448 0.006040 Na\n0.751898 0.827552 0.993960 Na\n0.006040 0.251898 0.672448 Na\n0.827552 0.993960 0.751898 Na\n0.672448 0.006040 0.251898 Na\n0.172448 0.493960 0.748102 Na\n0.423712 0.009791 0.740412 Na\n0.740412 0.423712 0.009791 Na\n0.009791 0.740412 0.423712 Na\n0.490209 0.259588 0.923712 Na\n0.240412 0.076288 0.990209 Na\n0.990209 0.240412 0.076288 Na\n0.759588 0.576288 0.509791 Na\n0.259588 0.923712 0.490209 Na\n0.509791 0.759588 0.576288 Na\n0.923712 0.490209 0.259588 Na\n0.576288 0.509791 0.759588 Na\n0.076288 0.990209 0.240412 Na\n0.375032 0.002399 0.242528 Zn\n0.242528 0.375032 0.002399 Zn\n0.002399 0.242528 0.375032 Zn\n0.497601 0.757472 0.875032 Zn\n0.742528 0.124968 0.997601 Zn\n0.997601 0.742528 0.124968 Zn\n0.257472 0.624968 0.502399 Zn\n0.757472 0.875032 0.497601 Zn\n0.502399 0.257472 0.624968 Zn\n0.875032 0.497601 0.757472 Zn\n0.624968 0.502399 0.257472 Zn\n0.124968 0.997601 0.742528 Zn\n0.518261 0.981739 0.018261 P\n0.018261 0.518261 0.981739 P\n0.981739 0.018261 0.518261 P\n0.481739 0.481739 0.481739 P\n0.531023 0.031023 0.468977 P\n0.468977 0.531023 0.031023 P\n0.031023 0.468977 0.531023 P\n0.968977 0.968977 0.968977 P\n0.218585 0.781415 0.281415 P\n0.281415 0.218585 0.781415 P\n0.781415 0.281415 0.218585 P\n0.718585 0.718585 0.718585 P\n0.231195 0.231195 0.231195 P\n0.268805 0.768805 0.731195 P\n0.731195 0.268805 0.768805 P\n0.768805 0.731195 0.268805 P\n0.548452 0.176248 0.115965 H\n0.115965 0.548452 0.176248 H\n0.176248 0.115965 0.548452 H\n0.323752 0.884035 0.048452 H\n0.615965 0.951548 0.823752 H\n0.823752 0.615965 0.951548 H\n0.384035 0.451548 0.676248 H\n0.884035 0.048452 0.323752 H\n0.676248 0.384035 0.451548 H\n0.048452 0.323752 0.884035 H\n0.451548 0.676248 0.384035 H\n0.951548 0.823752 0.615965 H\n0.424103 0.204840 0.133260 H\n0.133260 0.424103 0.204840 H\n0.204840 0.133260 0.424103 H\n0.295160 0.866740 0.924103 H\n0.633260 0.075897 0.795160 H\n0.795160 0.633260 0.075897 H\n0.366740 0.575897 0.704840 H\n0.866740 0.924103 0.295160 H\n0.704840 0.366740 0.575897 H\n0.924103 0.295160 0.866740 H\n0.575897 0.704840 0.366740 H\n0.075897 0.795160 0.633260 H\n0.445798 0.054202 0.945798 O\n0.945798 0.445798 0.054202 O\n0.054202 0.945798 0.445798 O\n0.554202 0.554202 0.554202 O\n0.458158 0.958158 0.541842 O\n0.541842 0.458158 0.958158 O\n0.958158 0.541842 0.458158 O\n0.041842 0.041842 0.041842 O\n0.291291 0.708709 0.208709 O\n0.208709 0.291291 0.708709 O\n0.708709 0.208709 0.291291 O\n0.791291 0.791291 0.791291 O\n0.304070 0.304070 0.304070 O\n0.195930 0.695930 0.804070 O\n0.804070 0.195930 0.695930 O\n0.695930 0.804070 0.195930 O\n0.451392 0.928521 0.116492 O\n0.116492 0.451392 0.928521 O\n0.928521 0.116492 0.451392 O\n0.571479 0.883508 0.951392 O\n0.616492 0.048608 0.071479 O\n0.071479 0.616492 0.048608 O\n0.383508 0.548608 0.428521 O\n0.883508 0.951392 0.571479 O\n0.428521 0.383508 0.548608 O\n0.951392 0.571479 0.883508 O\n0.548608 0.428521 0.383508 O\n0.048608 0.071479 0.616492 O\n0.299055 0.135260 0.174710 O\n0.174710 0.299055 0.135260 O\n0.135260 0.174710 0.299055 O\n0.364740 0.825290 0.799055 O\n0.674710 0.200945 0.864740 O\n0.864740 0.674710 0.200945 O\n0.325290 0.700945 0.635260 O\n0.825290 0.799055 0.364740 O\n0.635260 0.325290 0.700945 O\n0.799055 0.364740 0.825290 O\n0.700945 0.635260 0.325290 O\n0.200945 0.864740 0.674710 O\n0.256331 0.905608 0.286844 O\n0.286844 0.256331 0.905608 O\n0.905608 0.286844 0.256331 O\n0.594392 0.713156 0.756331 O\n0.786844 0.243669 0.094392 O\n0.094392 0.786844 0.243669 O\n0.213156 0.743669 0.405608 O\n0.713156 0.756331 0.594392 O\n0.405608 0.213156 0.743669 O\n0.756331 0.594392 0.713156 O\n0.743669 0.405608 0.213156 O\n0.243669 0.094392 0.786844 O\n0.484435 0.050343 0.348992 O\n0.348992 0.484435 0.050343 O\n0.050343 0.348992 0.484435 O\n0.449657 0.651008 0.984435 O\n0.848992 0.015565 0.949657 O\n0.949657 0.848992 0.015565 O\n0.151008 0.515565 0.550343 O\n0.651008 0.984435 0.449657 O\n0.550343 0.151008 0.515565 O\n0.984435 0.449657 0.651008 O\n0.515565 0.550343 0.151008 O\n0.015565 0.949657 0.848992 O\n0.498076 0.240004 0.126763 O\n0.126763 0.498076 0.240004 O\n0.240004 0.126763 0.498076 O\n0.259996 0.873237 0.998076 O\n0.626763 0.001924 0.759996 O\n0.759996 0.626763 0.001924 O\n0.373237 0.501924 0.740004 O\n0.873237 0.998076 0.259996 O\n0.740004 0.373237 0.501924 O\n0.998076 0.259996 0.873237 O\n0.501924 0.740004 0.373237 O\n0.001924 0.759996 0.626763 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Na",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Zn",
"density": 2.8931391519944913,
"density_atomic": 0.08619613789571835,
"volume": 1763.4200755478435,
"volume_molar": 6.986555206551939,
"formula_full": "Na24 Zn12 P16 H24 O76",
"formula_reduced": "Na6Zn3P4H6O19",
"formula_anonymous": "A3B4C6D6E19",
"energy": -926.05355328,
"energy_per_atom": -6.092457587368421,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -873.8415532799999,
"band_gap": 3.978,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.885000Z",
"spacegroup": 198
},
{
"id": "mp-1202110",
"created_at": "2022-09-04T14:40:04.108212Z",
"structure_string": "Zn12 H48 C36 O52\n1.0\n11.676951 0.000000 0.000000\n0.000000 10.205054 0.000000\n-11.272004 0.000000 15.291198\nZn H C O\n12 48 36 52\ndirect\n0.374548 0.927335 0.131179 Zn\n0.625452 0.427335 0.368821 Zn\n0.625452 0.072665 0.868821 Zn\n0.374548 0.572665 0.631179 Zn\n0.563416 0.118913 0.305500 Zn\n0.436584 0.618913 0.194500 Zn\n0.436584 0.881087 0.694500 Zn\n0.563416 0.381087 0.805500 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.513854 0.761129 0.369109 H\n0.486146 0.261129 0.130891 H\n0.486146 0.238871 0.630891 H\n0.513854 0.738871 0.869109 H\n0.783989 0.049993 0.262479 H\n0.216011 0.549993 0.237521 H\n0.216011 0.950007 0.737521 H\n0.783989 0.450007 0.762479 H\n0.487520 0.616056 0.048135 H\n0.512480 0.116056 0.451865 H\n0.512480 0.383944 0.951865 H\n0.487520 0.883944 0.548135 H\n0.246063 0.208496 0.224458 H\n0.753937 0.708496 0.275542 H\n0.753937 0.791504 0.775542 H\n0.246063 0.291504 0.724458 H\n0.236522 0.164031 0.928415 H\n0.763478 0.664031 0.571585 H\n0.763478 0.835969 0.071585 H\n0.236522 0.335969 0.428415 H\n0.020282 0.708263 0.020806 H\n0.979718 0.208263 0.479194 H\n0.979718 0.291737 0.979194 H\n0.020282 0.791737 0.520806 H\n0.962815 0.558519 0.121910 H\n0.037185 0.058519 0.378090 H\n0.037185 0.441481 0.878090 H\n0.962815 0.941481 0.621910 H\n0.928382 0.387082 0.101185 H\n0.071618 0.887082 0.398815 H\n0.071618 0.612918 0.898815 H\n0.928382 0.112918 0.601185 H\n0.791472 0.505206 0.034320 H\n0.208528 0.005206 0.465680 H\n0.208528 0.494794 0.965680 H\n0.791472 0.994794 0.534320 H\n0.838411 0.381381 0.260330 H\n0.161589 0.881381 0.239670 H\n0.161589 0.618619 0.739670 H\n0.838411 0.118619 0.760330 H\n0.806675 0.280490 0.172172 H\n0.193325 0.780490 0.327828 H\n0.193325 0.719510 0.827828 H\n0.806675 0.219510 0.672172 H\n0.980038 0.336135 0.253115 H\n0.019962 0.836135 0.246885 H\n0.019962 0.663865 0.746885 H\n0.980038 0.163865 0.753115 H\n0.838515 0.483877 0.161461 C\n0.161485 0.983877 0.338539 C\n0.161485 0.516123 0.838539 C\n0.838515 0.016123 0.661461 C\n0.883202 0.481118 0.101246 C\n0.116798 0.981118 0.398754 C\n0.116798 0.518882 0.898754 C\n0.883202 0.018882 0.601246 C\n0.867179 0.363853 0.215786 C\n0.132821 0.863853 0.284214 C\n0.132821 0.636147 0.784214 C\n0.867179 0.136147 0.715786 C\n0.504194 0.839737 0.325850 C\n0.495806 0.339737 0.174150 C\n0.495806 0.160263 0.674150 C\n0.504194 0.660263 0.825850 C\n0.678134 0.024250 0.202607 C\n0.321866 0.524250 0.297393 C\n0.321866 0.975750 0.797393 C\n0.678134 0.475750 0.702607 C\n0.474408 0.721500 0.054440 C\n0.525592 0.221500 0.445560 C\n0.525592 0.278500 0.945560 C\n0.474408 0.778500 0.554440 C\n0.228958 0.135013 0.176570 C\n0.771042 0.635013 0.323430 C\n0.771042 0.864987 0.823430 C\n0.228958 0.364987 0.676570 C\n0.226744 0.098393 0.970765 C\n0.773256 0.598393 0.529235 C\n0.773256 0.901607 0.029235 C\n0.226744 0.401607 0.470765 C\n0.135440 0.729113 0.064399 C\n0.864560 0.229113 0.435601 C\n0.864560 0.270887 0.935601 C\n0.135440 0.770887 0.564399 C\n0.780657 0.581717 0.165064 O\n0.219343 0.081717 0.334936 O\n0.219343 0.418283 0.834936 O\n0.780657 0.918283 0.665064 O\n0.444318 0.808701 0.245673 O\n0.555682 0.308701 0.254327 O\n0.555682 0.191299 0.754327 O\n0.444318 0.691299 0.745673 O\n0.552114 0.950541 0.360208 O\n0.447886 0.450541 0.139792 O\n0.447886 0.049459 0.639792 O\n0.552114 0.549459 0.860208 O\n0.578111 0.016836 0.211882 O\n0.421889 0.516836 0.288118 O\n0.421889 0.983164 0.788118 O\n0.578111 0.483164 0.711882 O\n0.667827 0.005317 0.133844 O\n0.332173 0.505317 0.366156 O\n0.332173 0.994683 0.866156 O\n0.667827 0.494683 0.633844 O\n0.454135 0.751935 0.112084 O\n0.545865 0.251935 0.387916 O\n0.545865 0.248065 0.887916 O\n0.454135 0.748065 0.612084 O\n0.480151 0.798737 0.005199 O\n0.519849 0.298737 0.494801 O\n0.519849 0.201263 0.994801 O\n0.480151 0.701263 0.505199 O\n0.342245 0.083220 0.192060 O\n0.657755 0.583220 0.307940 O\n0.657755 0.916780 0.807940 O\n0.342245 0.416780 0.692060 O\n0.102610 0.110717 0.113421 O\n0.897390 0.610717 0.386579 O\n0.897390 0.889283 0.886579 O\n0.102610 0.389283 0.613421 O\n0.337012 0.027130 0.024101 O\n0.662988 0.527130 0.475899 O\n0.662988 0.972870 0.975899 O\n0.337012 0.472870 0.524101 O\n0.112596 0.101570 0.963150 O\n0.887404 0.601570 0.536850 O\n0.887404 0.898430 0.036850 O\n0.112596 0.398430 0.463150 O\n0.169792 0.849690 0.066793 O\n0.830208 0.349690 0.433207 O\n0.830208 0.150310 0.933207 O\n0.169792 0.650310 0.566793 O\n0.217132 0.634176 0.105648 O\n0.782868 0.134176 0.394352 O\n0.782868 0.365824 0.894352 O\n0.217132 0.865824 0.605648 O\n",
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"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9115885594185558,
"density_atomic": 0.08122232903146832,
"volume": 1822.1590265240943,
"volume_molar": 7.4143906384004525,
"formula_full": "Zn12 H48 C36 O52",
"formula_reduced": "Zn3H12C9O13",
"formula_anonymous": "A3B9C12D13",
"energy": -925.43092681,
"energy_per_atom": -6.252911667635135,
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"band_gap": 3.7954,
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"total_magnetization": 0.2376508,
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"updated_at": "2021-11-28T01:34:46.968000Z",
"spacegroup": 14
},
{
"id": "mp-604970",
"created_at": "2022-09-04T14:39:30.799656Z",
"structure_string": "Ga4 Si16 H120 C40 Cl4\n1.0\n14.425846 0.000000 0.000000\n0.000000 9.303169 0.000000\n0.000000 0.172819 15.879465\nGa Si H C Cl\n4 16 120 40 4\ndirect\n0.911616 0.104302 0.044716 Ga\n0.411616 0.395698 0.455284 Ga\n0.088384 0.895698 0.955284 Ga\n0.588384 0.604302 0.544716 Ga\n0.662895 0.373798 0.742743 Si\n0.800484 0.331754 0.530275 Si\n0.717842 0.493588 0.618531 Si\n0.782158 0.993588 0.118531 Si\n0.199516 0.668246 0.469725 Si\n0.337105 0.626202 0.257257 Si\n0.184931 0.308100 0.343495 Si\n0.162895 0.126202 0.757257 Si\n0.699516 0.831754 0.030275 Si\n0.684931 0.191900 0.156505 Si\n0.300484 0.168246 0.969725 Si\n0.815069 0.691900 0.656505 Si\n0.282158 0.506412 0.381469 Si\n0.217842 0.006412 0.881469 Si\n0.315069 0.808100 0.843495 Si\n0.837105 0.873798 0.242743 Si\n0.407663 0.622477 0.921161 H\n0.735909 0.613177 0.947601 H\n0.694016 0.331911 0.021286 H\n0.307452 0.095936 0.671351 H\n0.550815 0.865313 0.584485 H\n0.005816 0.321538 0.988355 H\n0.532243 0.239580 0.676254 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"elements": [
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"updated_at": "2021-11-28T01:38:21.626000Z",
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},
{
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{
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