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{
"id": "mp-764817",
"created_at": "2022-09-04T14:39:33.892393Z",
"structure_string": "Li4 Mg22 W24 O96\n1.0\n10.791981 0.000000 0.000000\n0.000000 10.513398 0.000000\n0.000000 0.160851 17.847396\nLi Mg W O\n4 22 24 96\ndirect\n0.500000 0.381098 0.708528 Li\n0.000000 0.622695 0.293262 Li\n0.500000 0.877910 0.708785 Li\n0.000000 0.949400 0.750865 Li\n0.500000 0.050530 0.250507 Mg\n0.171632 0.129222 0.471442 Mg\n0.828368 0.129222 0.471442 Mg\n0.676478 0.120168 0.968505 Mg\n0.323522 0.120168 0.968505 Mg\n0.000000 0.211847 0.749741 Mg\n0.500000 0.300359 0.248798 Mg\n0.171455 0.377982 0.028204 Mg\n0.828545 0.377982 0.028204 Mg\n0.676810 0.370258 0.531713 Mg\n0.323190 0.370258 0.531713 Mg\n0.500000 0.550279 0.250391 Mg\n0.173580 0.628554 0.471888 Mg\n0.826420 0.628554 0.471888 Mg\n0.323157 0.620384 0.968487 Mg\n0.676843 0.620384 0.968487 Mg\n0.000000 0.683284 0.751983 Mg\n0.500000 0.801005 0.249236 Mg\n0.827160 0.880116 0.028038 Mg\n0.172840 0.880116 0.028038 Mg\n0.677233 0.871823 0.530735 Mg\n0.322767 0.871823 0.530735 Mg\n0.000000 0.110496 0.943590 W\n0.723199 0.110036 0.657856 W\n0.276801 0.110036 0.657856 W\n0.226980 0.137863 0.156691 W\n0.773020 0.137863 0.156691 W\n0.500000 0.140197 0.443622 W\n0.000000 0.360469 0.555066 W\n0.274558 0.362813 0.842999 W\n0.725442 0.362813 0.842999 W\n0.225823 0.391930 0.343711 W\n0.774177 0.391930 0.343711 W\n0.500000 0.389914 0.056779 W\n0.000000 0.611774 0.946346 W\n0.718970 0.611778 0.657086 W\n0.281030 0.611778 0.657086 W\n0.227103 0.639207 0.156575 W\n0.772897 0.639207 0.156575 W\n0.500000 0.640419 0.442997 W\n0.000000 0.858526 0.556723 W\n0.271653 0.861311 0.841722 W\n0.728347 0.861311 0.841722 W\n0.223860 0.889646 0.342301 W\n0.776140 0.889646 0.342301 W\n0.500000 0.890015 0.056787 W\n0.142664 0.024381 0.379976 O\n0.857336 0.024381 0.379976 O\n0.500000 0.031911 0.995534 O\n0.735621 0.038325 0.072569 O\n0.264379 0.038325 0.072569 O\n0.633019 0.041001 0.465036 O\n0.366981 0.041001 0.465036 O\n0.137266 0.038670 0.214570 O\n0.862734 0.038670 0.214570 O\n0.869966 0.079330 0.705337 O\n0.130034 0.079330 0.705337 O\n0.000000 0.076366 0.845456 O\n0.500000 0.176038 0.343232 O\n0.625669 0.176157 0.206171 O\n0.374331 0.176157 0.206171 O\n0.134461 0.208145 0.966359 O\n0.865539 0.208145 0.966359 O\n0.238865 0.205866 0.571231 O\n0.761135 0.205866 0.571231 O\n0.629914 0.215992 0.709022 O\n0.370086 0.215992 0.709022 O\n0.000000 0.218879 0.493190 O\n0.639377 0.228600 0.880194 O\n0.360623 0.228600 0.880194 O\n0.142672 0.273909 0.121456 O\n0.857328 0.273909 0.121456 O\n0.500000 0.281787 0.503882 O\n0.632957 0.291262 0.035772 O\n0.367043 0.291262 0.035772 O\n0.737346 0.291170 0.427742 O\n0.262654 0.291170 0.427742 O\n0.135066 0.293157 0.288423 O\n0.864934 0.293157 0.288423 O\n0.000000 0.312881 0.650242 O\n0.134957 0.311930 0.798008 O\n0.865043 0.311930 0.798008 O\n0.500000 0.426844 0.156940 O\n0.626338 0.425932 0.293550 O\n0.373662 0.425932 0.293550 O\n0.136699 0.458338 0.534316 O\n0.863301 0.458338 0.534316 O\n0.634012 0.457636 0.780674 O\n0.365988 0.457636 0.780674 O\n0.235569 0.462946 0.927840 O\n0.764431 0.462946 0.927840 O\n0.000000 0.465900 0.006483 O\n0.635065 0.470686 0.622489 O\n0.364935 0.470686 0.622489 O\n0.138530 0.530235 0.376657 O\n0.861470 0.530235 0.376657 O\n0.500000 0.532511 0.995786 O\n0.737060 0.537820 0.073961 O\n0.262940 0.537820 0.073961 O\n0.633621 0.541062 0.463629 O\n0.366379 0.541062 0.463629 O\n0.131751 0.547154 0.216491 O\n0.868249 0.547154 0.216491 O\n0.135641 0.580597 0.702487 O\n0.864359 0.580597 0.702487 O\n0.000000 0.577836 0.849278 O\n0.500000 0.676325 0.342670 O\n0.625849 0.676492 0.206044 O\n0.374151 0.676492 0.206044 O\n0.135213 0.710146 0.967631 O\n0.864787 0.710146 0.967631 O\n0.240643 0.707637 0.570460 O\n0.759357 0.707637 0.570460 O\n0.628875 0.719764 0.709692 O\n0.371125 0.719764 0.709692 O\n0.000000 0.717535 0.494225 O\n0.642326 0.727537 0.878842 O\n0.357674 0.727537 0.878842 O\n0.144510 0.775417 0.121503 O\n0.855490 0.775417 0.121503 O\n0.500000 0.781372 0.503688 O\n0.632757 0.790601 0.035686 O\n0.367243 0.790601 0.035686 O\n0.735732 0.791167 0.426631 O\n0.264268 0.791167 0.426631 O\n0.129511 0.784210 0.291223 O\n0.870489 0.784210 0.291223 O\n0.000000 0.817012 0.653859 O\n0.127981 0.816837 0.795244 O\n0.872019 0.816837 0.795244 O\n0.500000 0.925947 0.156964 O\n0.627273 0.924926 0.293130 O\n0.372727 0.924926 0.293130 O\n0.135125 0.957694 0.535511 O\n0.864875 0.957694 0.535511 O\n0.635093 0.957331 0.781615 O\n0.364907 0.957331 0.781615 O\n0.764266 0.961688 0.926419 O\n0.235734 0.961688 0.926419 O\n0.000000 0.966163 0.004809 O\n0.637617 0.970903 0.623155 O\n0.362383 0.970903 0.623155 O\n",
"nsites": 146,
"nelements": 4,
"elements": [
"Li",
"Mg",
"W",
"O"
],
"chemical_system": "Li-Mg-O-W",
"density": 5.33887065735543,
"density_atomic": 0.0720997432567459,
"volume": 2024.972536727303,
"volume_molar": 8.352513459798692,
"formula_full": "Li4 Mg22 W24 O96",
"formula_reduced": "Li2Mg11(WO4)12",
"formula_anonymous": "A2B11C12D48",
"energy": -1186.04443424,
"energy_per_atom": -8.123592015342467,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1013.58043424,
"band_gap": 3.4156,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.088000Z",
"spacegroup": 6
},
{
"id": "mp-1246010",
"created_at": "2022-09-04T14:39:09.289935Z",
"structure_string": "Li8 Ag4 N4\n1.0\n5.296757 0.000000 0.000000\n0.000000 7.586814 0.000000\n0.000000 0.000000 4.782959\nLi Ag N\n8 4 4\ndirect\n0.126137 0.773875 0.921553 Li\n0.873863 0.226125 0.421553 Li\n0.373863 0.773875 0.421553 Li\n0.626137 0.226125 0.921553 Li\n0.740803 0.956871 0.092646 Li\n0.259197 0.043129 0.592646 Li\n0.759197 0.956871 0.592646 Li\n0.240803 0.043129 0.092646 Li\n0.903415 0.599943 0.414553 Ag\n0.096585 0.400057 0.914553 Ag\n0.596585 0.599943 0.914553 Ag\n0.403415 0.400057 0.414553 Ag\n0.471133 0.858010 0.821248 N\n0.528867 0.141990 0.321248 N\n0.028867 0.858010 0.321248 N\n0.971133 0.141990 0.821248 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Ag",
"N"
],
"chemical_system": "Ag-Li-N",
"density": 4.691425854397009,
"density_atomic": 0.08324417210483,
"volume": 192.20564749987642,
"volume_molar": 7.234309150694988,
"formula_full": "Li8 Ag4 N4",
"formula_reduced": "Li2AgN",
"formula_anonymous": "ABC2",
"energy": -61.65068361,
"energy_per_atom": -3.853167725625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -60.20668361,
"band_gap": 0.0415999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0007648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.085000Z",
"spacegroup": 29
},
{
"id": "mp-1225968",
"created_at": "2022-09-04T14:39:34.170195Z",
"structure_string": "Mn4 H120 C24 Se20 N24\n1.0\n0.000000 -0.000000 -8.832382\n0.000000 -12.832935 0.000000\n-20.525192 0.000000 0.000000\nMn H C Se N\n4 120 24 20 24\ndirect\n0.750000 0.750000 0.080699 Mn\n0.750000 0.250000 0.419301 Mn\n0.250000 0.250000 0.919301 Mn\n0.250000 0.750000 0.580699 Mn\n0.933067 0.673808 0.938682 H\n0.933067 0.326192 0.561318 H\n0.566933 0.826192 0.938682 H\n0.566933 0.173808 0.561318 H\n0.066933 0.326192 0.061318 H\n0.066933 0.673808 0.438682 H\n0.433067 0.173808 0.061318 H\n0.433067 0.826192 0.438682 H\n0.535898 0.667474 0.167885 H\n0.535898 0.332526 0.332115 H\n0.964102 0.832526 0.167885 H\n0.964102 0.167474 0.332115 H\n0.464102 0.332526 0.832115 H\n0.464102 0.667474 0.667885 H\n0.035898 0.167474 0.832115 H\n0.035898 0.832526 0.667885 H\n0.933059 0.569547 0.087989 H\n0.933059 0.430453 0.412011 H\n0.566941 0.930453 0.087989 H\n0.566941 0.069547 0.412011 H\n0.066941 0.430453 0.912011 H\n0.066941 0.569547 0.587989 H\n0.433059 0.069547 0.912011 H\n0.433059 0.930453 0.587989 H\n0.860540 0.852897 0.970077 H\n0.860540 0.147103 0.529923 H\n0.639460 0.647103 0.970077 H\n0.639460 0.352897 0.529923 H\n0.139460 0.147103 0.029923 H\n0.139460 0.852897 0.470077 H\n0.360540 0.352897 0.029923 H\n0.360540 0.647103 0.470077 H\n0.813580 0.549344 0.028837 H\n0.813580 0.450656 0.471163 H\n0.686420 0.950656 0.028837 H\n0.686420 0.049344 0.471163 H\n0.186420 0.450656 0.971163 H\n0.186420 0.549344 0.528837 H\n0.313580 0.049344 0.971163 H\n0.313580 0.950656 0.528837 H\n0.617259 0.492490 0.101440 H\n0.617259 0.507510 0.398560 H\n0.882741 0.007510 0.101440 H\n0.882741 0.992490 0.398560 H\n0.382741 0.507510 0.898560 H\n0.382741 0.492490 0.601440 H\n0.117259 0.992490 0.898560 H\n0.117259 0.007510 0.601440 H\n0.482602 0.778236 0.251705 H\n0.482602 0.221764 0.248295 H\n0.017398 0.721764 0.251705 H\n0.017398 0.278236 0.248295 H\n0.517398 0.221764 0.748295 H\n0.517398 0.778236 0.751705 H\n0.982602 0.278236 0.748295 H\n0.982602 0.721764 0.751705 H\n0.518015 0.887882 0.201430 H\n0.518015 0.112118 0.298570 H\n0.981985 0.612118 0.201430 H\n0.981985 0.387882 0.298570 H\n0.481985 0.112118 0.798570 H\n0.481985 0.887882 0.701430 H\n0.018015 0.387882 0.798570 H\n0.018015 0.612118 0.701430 H\n0.072188 0.771649 0.924001 H\n0.072188 0.228351 0.575999 H\n0.427812 0.728351 0.924001 H\n0.427812 0.271649 0.575999 H\n0.927812 0.228351 0.075999 H\n0.927812 0.771649 0.424001 H\n0.572188 0.271649 0.075999 H\n0.572188 0.728351 0.424001 H\n0.672702 0.815752 0.233818 H\n0.672702 0.184248 0.266182 H\n0.827298 0.684248 0.233818 H\n0.827298 0.315752 0.266182 H\n0.327298 0.184248 0.766182 H\n0.327298 0.815752 0.733818 H\n0.172702 0.315752 0.766182 H\n0.172702 0.684248 0.733818 H\n0.739901 0.517857 0.168141 H\n0.739901 0.482143 0.331859 H\n0.760099 0.982143 0.168141 H\n0.760099 0.017857 0.331859 H\n0.260099 0.482143 0.831859 H\n0.260099 0.517857 0.668141 H\n0.239901 0.017857 0.831859 H\n0.239901 0.982143 0.668141 H\n0.460783 0.763685 0.128263 H\n0.460783 0.236315 0.371737 H\n0.039217 0.736315 0.128263 H\n0.039217 0.263685 0.371737 H\n0.539217 0.236315 0.871737 H\n0.539217 0.763685 0.628263 H\n0.960783 0.263685 0.871737 H\n0.960783 0.736315 0.628263 H\n0.992228 0.854174 0.025459 H\n0.992228 0.145826 0.474541 H\n0.507772 0.645826 0.025459 H\n0.507772 0.354174 0.474541 H\n0.007772 0.145826 0.974541 H\n0.007772 0.854174 0.525459 H\n0.492228 0.354174 0.974541 H\n0.492228 0.645826 0.525459 H\n0.086593 0.687725 0.993695 H\n0.086593 0.312275 0.506305 H\n0.413407 0.812275 0.993695 H\n0.413407 0.187725 0.506305 H\n0.913407 0.312275 0.006305 H\n0.913407 0.687725 0.493695 H\n0.586593 0.187725 0.006305 H\n0.586593 0.812275 0.493695 H\n0.785150 0.417229 0.111731 H\n0.785150 0.582771 0.388269 H\n0.714850 0.082771 0.111731 H\n0.714850 0.917229 0.388269 H\n0.214850 0.582771 0.888269 H\n0.214850 0.417229 0.611731 H\n0.285150 0.917229 0.888269 H\n0.285150 0.082771 0.611731 H\n0.736690 0.495954 0.116418 C\n0.736690 0.504046 0.383582 C\n0.763310 0.004046 0.116418 C\n0.763310 0.995954 0.383582 C\n0.263310 0.504046 0.883582 C\n0.263310 0.495954 0.616418 C\n0.236690 0.995954 0.883582 C\n0.236690 0.004046 0.616418 C\n0.557740 0.809267 0.213677 C\n0.557740 0.190733 0.286323 C\n0.942260 0.690733 0.213677 C\n0.942260 0.309267 0.286323 C\n0.442260 0.190733 0.786323 C\n0.442260 0.809267 0.713677 C\n0.057740 0.309267 0.786323 C\n0.057740 0.690733 0.713677 C\n0.007781 0.730974 0.962181 C\n0.007781 0.269026 0.537819 C\n0.492219 0.769026 0.962181 C\n0.492219 0.230974 0.537819 C\n0.992219 0.269026 0.037819 C\n0.992219 0.730974 0.462181 C\n0.507781 0.230974 0.037819 C\n0.507781 0.769026 0.462181 C\n0.282789 0.571529 0.336016 Se\n0.282789 0.428471 0.163984 Se\n0.217211 0.928471 0.336016 Se\n0.217211 0.071529 0.163984 Se\n0.717211 0.428471 0.663983 Se\n0.717211 0.571529 0.836017 Se\n0.782789 0.071529 0.663983 Se\n0.782789 0.928471 0.836017 Se\n0.240291 0.442588 0.415572 Se\n0.240291 0.557412 0.084428 Se\n0.259709 0.057412 0.415572 Se\n0.259709 0.942588 0.084428 Se\n0.759709 0.557412 0.584428 Se\n0.759709 0.442588 0.915572 Se\n0.740291 0.942588 0.584428 Se\n0.740291 0.057412 0.915572 Se\n0.432900 0.500000 0.250000 Se\n0.067100 0.000000 0.250000 Se\n0.567100 0.500000 0.750000 Se\n0.932900 0.000000 0.750000 Se\n0.818904 0.573345 0.076734 N\n0.818904 0.426655 0.423266 N\n0.681096 0.926655 0.076734 N\n0.681096 0.073345 0.423266 N\n0.181096 0.426655 0.923266 N\n0.181096 0.573345 0.576734 N\n0.318904 0.073345 0.923266 N\n0.318904 0.926655 0.576734 N\n0.918486 0.804948 0.001665 N\n0.918486 0.195052 0.498335 N\n0.581514 0.695052 0.001665 N\n0.581514 0.304948 0.498335 N\n0.081514 0.195052 0.998335 N\n0.081514 0.804948 0.501665 N\n0.418486 0.304948 0.998335 N\n0.418486 0.695052 0.501665 N\n0.555928 0.743289 0.154441 N\n0.555928 0.256711 0.345559 N\n0.944072 0.756711 0.154441 N\n0.944072 0.243289 0.345559 N\n0.444072 0.256711 0.845559 N\n0.444072 0.743289 0.654441 N\n0.055928 0.243289 0.845559 N\n0.055928 0.756711 0.654441 N\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-Mn-N-Se",
"density": 1.8160600412037715,
"density_atomic": 0.08252968012019261,
"volume": 2326.435770990262,
"volume_molar": 7.296939417709626,
"formula_full": "Mn4 H120 C24 Se20 N24",
"formula_reduced": "MnH30C6Se5N6",
"formula_anonymous": "AB5C6D6E30",
"energy": -991.43551441,
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"updated_at": "2021-11-28T01:34:29.222000Z",
"spacegroup": 52
},
{
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"nelements": 2,
"elements": [
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],
"chemical_system": "Al-O",
"density": 3.2213242437082585,
"density_atomic": 0.09513056607688145,
"volume": 1051.1868490216198,
"volume_molar": 6.330395169869063,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
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"updated_at": "2021-11-28T01:34:41.860000Z",
"spacegroup": 1
},
{
"id": "mp-30313",
"created_at": "2022-09-04T14:40:18.773841Z",
"structure_string": "Tb8 Se8 O28\n1.0\n10.708743 0.000000 0.000000\n0.000000 10.708743 0.000000\n0.000000 0.000000 5.285858\nTb Se O\n8 8 28\ndirect\n0.121777 0.878223 0.750000 Tb\n0.378223 0.378223 0.250000 Tb\n0.621777 0.621777 0.250000 Tb\n0.878223 0.121777 0.750000 Tb\n0.378223 0.621777 0.750000 Tb\n0.121777 0.121777 0.250000 Tb\n0.878223 0.878223 0.250000 Tb\n0.621777 0.378223 0.750000 Tb\n0.622275 0.122275 0.213958 Se\n0.377725 0.877725 0.213958 Se\n0.377725 0.122275 0.713958 Se\n0.622275 0.877725 0.713958 Se\n0.122275 0.622275 0.286042 Se\n0.122275 0.377725 0.786042 Se\n0.877725 0.622275 0.786042 Se\n0.877725 0.377725 0.286042 Se\n0.752769 0.930305 0.878098 O\n0.247231 0.069695 0.878098 O\n0.569695 0.252769 0.378098 O\n0.430305 0.747231 0.378098 O\n0.930305 0.752769 0.621902 O\n0.252769 0.569695 0.121902 O\n0.747231 0.430305 0.121902 O\n0.069695 0.247231 0.621902 O\n0.747231 0.569695 0.621902 O\n0.252769 0.430305 0.621902 O\n0.930305 0.247231 0.121902 O\n0.069695 0.752769 0.121902 O\n0.569695 0.747231 0.878098 O\n0.247231 0.930305 0.378098 O\n0.752769 0.069695 0.378098 O\n0.430305 0.252769 0.878098 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.814185 0.314185 0.559762 O\n0.814185 0.685815 0.059762 O\n0.185815 0.314185 0.059762 O\n0.185815 0.685815 0.559762 O\n0.685815 0.814185 0.440238 O\n0.314185 0.185815 0.440238 O\n0.314185 0.814185 0.940238 O\n0.685815 0.185815 0.940238 O\n",
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"formula_full": "Tb8 Se8 O28",
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}
]
}