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{
"id": "mp-1196509",
"created_at": "2022-09-04T14:39:12.933111Z",
"structure_string": "Cr4 P12 H64 C12 N4 O48\n1.0\n9.419616 0.000000 0.000000\n0.000000 16.412412 0.000000\n-4.491890 0.000000 8.963035\nCr P H C N O\n4 12 64 12 4 48\ndirect\n0.033869 0.290879 0.164776 Cr\n0.966131 0.790879 0.335224 Cr\n0.966131 0.709121 0.835224 Cr\n0.033869 0.209121 0.664776 Cr\n0.040123 0.121927 0.376601 P\n0.959877 0.621927 0.123399 P\n0.959877 0.878073 0.623399 P\n0.040123 0.378073 0.876601 P\n0.668939 0.217237 0.993542 P\n0.331061 0.717237 0.506458 P\n0.331061 0.782763 0.006458 P\n0.668939 0.282763 0.493542 P\n0.448656 0.035842 0.219326 P\n0.551344 0.535842 0.280674 P\n0.551344 0.964158 0.780674 P\n0.448656 0.464158 0.719326 P\n0.906367 0.074854 0.121982 H\n0.093633 0.574854 0.378018 H\n0.093633 0.925146 0.878018 H\n0.906367 0.425146 0.621982 H\n0.909543 0.998857 0.250040 H\n0.090457 0.498857 0.249960 H\n0.090457 0.001143 0.749960 H\n0.909543 0.501143 0.750040 H\n0.551843 0.174991 0.149882 H\n0.448157 0.674991 0.350118 H\n0.448157 0.825009 0.850118 H\n0.551843 0.325009 0.649882 H\n0.753580 0.201318 0.263084 H\n0.246420 0.701318 0.236916 H\n0.246420 0.798682 0.736916 H\n0.753580 0.298682 0.763084 H\n0.709072 0.975999 0.298240 H\n0.290928 0.475999 0.201760 H\n0.290928 0.024001 0.701760 H\n0.709072 0.524001 0.798240 H\n0.727660 0.068780 0.394942 H\n0.272340 0.568780 0.105058 H\n0.272340 0.931220 0.605058 H\n0.727660 0.431220 0.894942 H\n0.283830 0.177282 0.167178 H\n0.716170 0.677282 0.332822 H\n0.716170 0.822718 0.832822 H\n0.283830 0.322718 0.667178 H\n0.205666 0.224747 0.009541 H\n0.794334 0.724747 0.490459 H\n0.794334 0.775253 0.990459 H\n0.205666 0.275253 0.509541 H\n0.352402 0.334142 0.328110 H\n0.647598 0.834142 0.171890 H\n0.647598 0.665858 0.671890 H\n0.352402 0.165858 0.828110 H\n0.900878 0.343231 0.367957 H\n0.099122 0.843231 0.132043 H\n0.099122 0.656769 0.632043 H\n0.900878 0.156769 0.867957 H\n0.274516 0.388888 0.408257 H\n0.725484 0.888888 0.091743 H\n0.725484 0.611112 0.591743 H\n0.274516 0.111112 0.908257 H\n0.817944 0.401154 0.231796 H\n0.182056 0.901154 0.268204 H\n0.182056 0.598846 0.768204 H\n0.817944 0.098846 0.731796 H\n0.263749 0.084078 0.368785 H\n0.736251 0.584078 0.131215 H\n0.736251 0.915922 0.631215 H\n0.263749 0.415922 0.868785 H\n0.525956 0.335605 0.922836 H\n0.474044 0.835605 0.577164 H\n0.474044 0.664395 0.077164 H\n0.525956 0.164395 0.422836 H\n0.653983 0.049621 0.076244 H\n0.346017 0.549621 0.423756 H\n0.346017 0.950379 0.923756 H\n0.653983 0.450379 0.576244 H\n0.431419 0.902217 0.230562 H\n0.568581 0.402217 0.269438 H\n0.568581 0.097783 0.769438 H\n0.431419 0.597783 0.730562 H\n0.888738 0.063681 0.221418 C\n0.111262 0.563681 0.278582 C\n0.111262 0.936319 0.778582 C\n0.888738 0.436319 0.721418 C\n0.672687 0.169275 0.160964 C\n0.327313 0.669275 0.339036 C\n0.327313 0.830725 0.839036 C\n0.672687 0.330725 0.660964 C\n0.666107 0.039003 0.285994 C\n0.333893 0.539003 0.214006 C\n0.333893 0.960997 0.714006 C\n0.666107 0.460997 0.785994 C\n0.715618 0.080267 0.178965 N\n0.284382 0.580267 0.321035 N\n0.284382 0.919733 0.821035 N\n0.715618 0.419733 0.678965 N\n0.060979 0.205875 0.325766 O\n0.939021 0.705875 0.174234 O\n0.939021 0.794125 0.674234 O\n0.060979 0.294125 0.825766 O\n0.249473 0.347991 0.328257 O\n0.750527 0.847991 0.171743 O\n0.750527 0.652009 0.671743 O\n0.249473 0.152009 0.828257 O\n0.217667 0.224096 0.111541 O\n0.782333 0.724096 0.388459 O\n0.782333 0.775904 0.888459 O\n0.217667 0.275904 0.611541 O\n0.919558 0.374856 0.293862 O\n0.080442 0.874856 0.206138 O\n0.080442 0.625144 0.706138 O\n0.919558 0.125144 0.793862 O\n0.999667 0.380722 0.006904 O\n0.000333 0.880722 0.493096 O\n0.000333 0.619278 0.993096 O\n0.999667 0.119278 0.506904 O\n0.836465 0.220964 0.006105 O\n0.163535 0.720964 0.493895 O\n0.163535 0.779036 0.993895 O\n0.836465 0.279036 0.506105 O\n0.419608 0.953146 0.284282 O\n0.580392 0.453146 0.215718 O\n0.580392 0.046854 0.715718 O\n0.419608 0.546854 0.784282 O\n0.371186 0.036652 0.049790 O\n0.628814 0.536652 0.450210 O\n0.628814 0.963348 0.950210 O\n0.371186 0.463348 0.549790 O\n0.400633 0.104780 0.294632 O\n0.599367 0.604780 0.205368 O\n0.599367 0.895220 0.705368 O\n0.400633 0.395220 0.794632 O\n0.192537 0.066981 0.413624 O\n0.807463 0.566981 0.086376 O\n0.807463 0.933019 0.586376 O\n0.192537 0.433019 0.913624 O\n0.609683 0.304788 0.010889 O\n0.390317 0.804788 0.489111 O\n0.390317 0.695212 0.989111 O\n0.609683 0.195212 0.510889 O\n0.549093 0.171465 0.858009 O\n0.450907 0.671465 0.641991 O\n0.450907 0.828535 0.141991 O\n0.549093 0.328535 0.358009 O\n",
"nsites": 144,
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"elements": [
"Cr",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-O-P",
"density": 1.9321256026144933,
"density_atomic": 0.10392063470496522,
"volume": 1385.6728301248513,
"volume_molar": 5.794942243277377,
"formula_full": "Cr4 P12 H64 C12 N4 O48",
"formula_reduced": "CrP3H16C3NO12",
"formula_anonymous": "ABC3D3E12F16",
"energy": -889.2580915200001,
"energy_per_atom": -6.175403413333334,
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"energy_uncorrected": -846.84209152,
"band_gap": 2.7993,
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"updated_at": "2021-11-28T01:34:29.742000Z",
"spacegroup": 14
},
{
"id": "mp-1196037",
"created_at": "2022-09-04T14:40:14.499367Z",
"structure_string": "Zn1 H20 Pd1 C4 N4 O12\n1.0\n7.295736 0.000000 0.000000\n0.000000 7.617635 0.000000\n-3.647868 -3.808817 7.547841\nZn H Pd C N O\n1 20 1 4 4 12\ndirect\n0.000000 0.500000 0.000000 Zn\n0.709394 0.364165 0.178972 H\n0.469578 0.814808 0.178972 H\n0.530422 0.635835 0.821028 H\n0.290606 0.185192 0.821028 H\n0.664958 0.297966 0.313930 H\n0.648972 0.015964 0.313930 H\n0.351028 0.702034 0.686070 H\n0.335042 0.984036 0.686070 H\n0.485061 0.369061 0.183021 H\n0.697960 0.813960 0.183021 H\n0.302040 0.630939 0.816979 H\n0.514939 0.186040 0.816979 H\n0.944934 0.090061 0.892205 H\n0.947271 0.802144 0.892205 H\n0.052729 0.909939 0.107795 H\n0.055066 0.197856 0.107795 H\n0.702658 0.811550 0.622170 H\n0.919512 0.810620 0.622170 H\n0.080488 0.188450 0.377830 H\n0.297343 0.189380 0.377830 H\n0.500000 0.000000 0.000000 Pd\n0.710136 0.317088 0.636140 C\n0.926004 0.319052 0.636140 C\n0.073996 0.682912 0.363860 C\n0.289864 0.680948 0.363860 C\n0.600399 0.291098 0.189534 N\n0.589136 0.898436 0.189534 N\n0.410864 0.708902 0.810466 N\n0.399601 0.101564 0.810466 N\n0.706421 0.391205 0.787634 O\n0.081213 0.396429 0.787634 O\n0.918787 0.608795 0.212366 O\n0.293579 0.603571 0.212366 O\n0.558963 0.243286 0.487783 O\n0.928820 0.244497 0.487783 O\n0.071180 0.756714 0.512217 O\n0.441037 0.755503 0.512217 O\n0.000000 0.218383 0.000000 O\n0.000000 0.781617 0.000000 O\n0.851176 0.851176 0.702352 O\n0.148824 0.148824 0.297648 O\n",
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"elements": [
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],
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"formula_full": "Zn1 H20 Pd1 C4 N4 O12",
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},
{
"id": "mp-1209405",
"created_at": "2022-09-04T14:47:36.374378Z",
"structure_string": "Sr4 H24 C24 S8 N8 O28\n1.0\n0.112938 0.000000 6.965355\n7.706803 0.000000 -0.635283\n0.000000 23.657266 0.000000\nSr H C S N O\n4 24 24 8 8 28\ndirect\n0.206767 0.313881 0.303575 Sr\n0.793233 0.686119 0.696425 Sr\n0.293233 0.686119 0.803575 Sr\n0.706767 0.313881 0.196425 Sr\n0.376965 0.612800 0.208930 H\n0.623035 0.387200 0.791070 H\n0.123035 0.387200 0.708930 H\n0.876965 0.612800 0.291070 H\n0.477821 0.632651 0.269437 H\n0.522179 0.367349 0.730563 H\n0.022179 0.367349 0.769437 H\n0.977821 0.632651 0.230563 H\n0.006963 0.575243 0.383133 H\n0.993037 0.424757 0.616867 H\n0.493037 0.424757 0.883133 H\n0.506963 0.575243 0.116867 H\n0.202273 0.098031 0.829487 H\n0.797727 0.901969 0.170513 H\n0.297727 0.901969 0.329487 H\n0.702273 0.098031 0.670513 H\n0.424894 0.082087 0.835594 H\n0.575106 0.917913 0.164406 H\n0.075106 0.917913 0.335594 H\n0.924894 0.082087 0.664406 H\n0.223959 0.609323 0.398986 H\n0.776041 0.390677 0.601014 H\n0.276041 0.390677 0.898986 H\n0.723959 0.609323 0.101014 H\n0.430611 0.259543 0.464796 C\n0.569389 0.740457 0.535204 C\n0.069389 0.740457 0.964796 C\n0.930611 0.259543 0.035204 C\n0.187808 0.225918 0.167112 C\n0.812192 0.774082 0.832888 C\n0.312192 0.774082 0.667112 C\n0.687808 0.225918 0.332888 C\n0.082140 0.738248 0.067567 C\n0.917860 0.261752 0.932433 C\n0.417860 0.261752 0.567567 C\n0.582140 0.738248 0.432433 C\n0.100733 0.228899 0.005904 C\n0.899267 0.771101 0.994096 C\n0.399267 0.771101 0.505904 C\n0.600733 0.228899 0.494096 C\n0.139320 0.725181 0.128851 C\n0.860680 0.274819 0.871149 C\n0.360680 0.274819 0.628851 C\n0.639320 0.725181 0.371149 C\n0.118389 0.230270 0.107486 C\n0.881611 0.769730 0.892514 C\n0.381611 0.769730 0.607486 C\n0.618389 0.230270 0.392514 C\n0.251699 0.291941 0.513412 S\n0.748301 0.708059 0.486588 S\n0.248301 0.708059 0.013412 S\n0.751699 0.291941 0.986588 S\n0.282278 0.199302 0.053547 S\n0.717722 0.800698 0.946453 S\n0.217722 0.800698 0.553547 S\n0.782278 0.199302 0.446453 S\n0.441024 0.261080 0.407502 N\n0.558976 0.738920 0.592498 N\n0.058976 0.738920 0.907502 N\n0.941024 0.261080 0.092498 N\n0.594233 0.232170 0.551268 N\n0.405767 0.767830 0.448732 N\n0.905767 0.767830 0.051268 N\n0.094233 0.232170 0.948732 N\n0.186676 0.307345 0.638751 O\n0.813324 0.692655 0.361249 O\n0.313324 0.692655 0.138751 O\n0.686676 0.307345 0.861249 O\n0.364246 0.205058 0.174247 O\n0.635754 0.794942 0.825753 O\n0.135754 0.794942 0.674247 O\n0.864246 0.205058 0.325753 O\n0.009298 0.745980 0.164974 O\n0.990702 0.254020 0.835026 O\n0.490702 0.254020 0.664974 O\n0.509298 0.745980 0.335026 O\n0.129535 0.517919 0.385883 O\n0.870465 0.482081 0.614117 O\n0.370465 0.482081 0.885883 O\n0.629535 0.517919 0.114117 O\n0.305909 0.019265 0.823653 O\n0.694091 0.980735 0.176347 O\n0.194091 0.980735 0.323653 O\n0.805909 0.019265 0.676347 O\n0.428720 0.546529 0.240823 O\n0.571280 0.453471 0.759177 O\n0.071280 0.453471 0.740823 O\n0.928720 0.546529 0.259177 O\n0.063661 0.246525 0.205521 O\n0.936339 0.753475 0.794479 O\n0.436339 0.753475 0.705521 O\n0.563661 0.246525 0.294479 O\n",
"nsites": 96,
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"chemical_system": "C-H-N-O-S-Sr",
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"density_atomic": 0.07549341849021661,
"volume": 1271.6340300901977,
"volume_molar": 7.977040754592966,
"formula_full": "Sr4 H24 C24 S8 N8 O28",
"formula_reduced": "SrH6C6S2N2O7",
"formula_anonymous": "AB2C2D6E6F7",
"energy": -654.46708636,
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"updated_at": "2021-11-28T01:38:20.835000Z",
"spacegroup": 14
},
{
"id": "mp-782655",
"created_at": "2022-09-04T14:40:39.410893Z",
"structure_string": "Li2 Fe2 P2 H24 O20\n1.0\n6.095626 0.000000 0.000000\n0.000000 6.943411 0.000000\n0.000000 0.000000 10.797843\nLi Fe P H O\n2 2 2 24 20\ndirect\n0.462010 0.500000 0.938937 Li\n0.537990 0.000000 0.438937 Li\n0.387270 0.500000 0.644459 Fe\n0.612730 0.000000 0.144459 Fe\n0.013298 0.500000 0.264329 P\n0.986702 0.000000 0.764329 P\n0.738090 0.500000 0.471768 H\n0.839165 0.500000 0.611291 H\n0.987770 0.618237 0.767796 H\n0.224946 0.711077 0.454579 H\n0.826611 0.663851 0.074034 H\n0.630141 0.684711 0.299970 H\n0.377457 0.751116 0.289830 H\n0.622543 0.748884 0.789830 H\n0.369859 0.815289 0.799970 H\n0.173389 0.836149 0.574034 H\n0.775054 0.788923 0.954579 H\n0.012230 0.881763 0.267796 H\n0.160835 0.000000 0.111291 H\n0.261910 0.000000 0.971768 H\n0.012230 0.118237 0.267796 H\n0.775054 0.211077 0.954579 H\n0.173389 0.163851 0.574034 H\n0.369859 0.184711 0.799970 H\n0.622543 0.251116 0.789830 H\n0.377457 0.248884 0.289830 H\n0.630141 0.315289 0.299970 H\n0.826611 0.336149 0.074034 H\n0.224946 0.288923 0.454579 H\n0.987770 0.381763 0.767796 H\n0.006449 0.500000 0.121709 O\n0.772587 0.500000 0.316948 O\n0.046194 0.500000 0.724161 O\n0.700737 0.500000 0.561907 O\n0.130401 0.683538 0.314965 O\n0.467567 0.696136 0.794675 O\n0.292432 0.752472 0.535882 O\n0.707568 0.747528 0.035882 O\n0.532433 0.803864 0.294675 O\n0.869599 0.816462 0.814965 O\n0.993551 0.000000 0.621709 O\n0.227413 0.000000 0.816948 O\n0.299263 0.000000 0.061907 O\n0.953806 0.000000 0.224161 O\n0.869599 0.183538 0.814965 O\n0.532433 0.196136 0.294675 O\n0.707568 0.252472 0.035882 O\n0.292432 0.247528 0.535882 O\n0.467567 0.303864 0.794675 O\n0.130401 0.316462 0.314965 O\n",
"nsites": 50,
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"elements": [
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"formula_full": "Li2 Fe2 P2 H24 O20",
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},
{
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"structure_string": "Cr8 As4 C40 Cl4 O40\n1.0\n11.611080 0.000000 0.000000\n0.000000 7.101971 0.000000\n0.000000 6.661279 20.622568\nCr As C Cl O\n8 4 40 4 40\ndirect\n0.644558 0.134359 0.285693 Cr\n0.744475 0.757359 0.980089 Cr\n0.244475 0.242641 0.519911 Cr\n0.255525 0.242641 0.019911 Cr\n0.755525 0.757359 0.480089 Cr\n0.855442 0.134359 0.785693 Cr\n0.144558 0.865641 0.214307 Cr\n0.355442 0.865641 0.714307 Cr\n0.265630 0.999018 0.123266 As\n0.765630 0.000982 0.376734 As\n0.734370 0.000982 0.876734 As\n0.234370 0.999018 0.623266 As\n0.462673 0.789221 0.658388 C\n0.751227 0.554460 0.938443 C\n0.757818 0.953919 0.525378 C\n0.572000 0.879554 0.306222 C\n0.250476 0.950283 0.769508 C\n0.742182 0.953919 0.025378 C\n0.537327 0.210779 0.341612 C\n0.958494 0.241900 0.714547 C\n0.277035 0.615083 0.734289 C\n0.909034 0.771571 0.974398 C\n0.928000 0.879554 0.806222 C\n0.249524 0.950283 0.269508 C\n0.742417 0.556159 0.562132 C\n0.257818 0.046081 0.974622 C\n0.757583 0.556159 0.062132 C\n0.242417 0.443841 0.937868 C\n0.920489 0.739939 0.485040 C\n0.748773 0.554460 0.438443 C\n0.750476 0.049717 0.730492 C\n0.037327 0.789221 0.158388 C\n0.722965 0.384917 0.265711 C\n0.222965 0.615083 0.234289 C\n0.041506 0.758100 0.285453 C\n0.428000 0.120446 0.693778 C\n0.777035 0.384917 0.765711 C\n0.251227 0.445540 0.561557 C\n0.579511 0.739939 0.985040 C\n0.079511 0.260061 0.514960 C\n0.458494 0.758100 0.785453 C\n0.541506 0.241900 0.214547 C\n0.072000 0.120446 0.193778 C\n0.749524 0.049717 0.230492 C\n0.420489 0.260061 0.014960 C\n0.257583 0.443841 0.437868 C\n0.962673 0.210779 0.841612 C\n0.090966 0.228429 0.025602 C\n0.590966 0.771571 0.474398 C\n0.242182 0.046081 0.474622 C\n0.248773 0.445540 0.061557 C\n0.409034 0.228429 0.525602 C\n0.059772 0.859357 0.642153 Cl\n0.440228 0.859357 0.142153 Cl\n0.940228 0.140643 0.357847 Cl\n0.559772 0.140643 0.857847 Cl\n0.759043 0.430954 0.913874 O\n0.741457 0.066982 0.054024 O\n0.811850 0.994387 0.198063 O\n0.265270 0.565141 0.388026 O\n0.969941 0.723725 0.818515 O\n0.241457 0.933018 0.445976 O\n0.469941 0.276275 0.681485 O\n0.471572 0.253998 0.375237 O\n0.240957 0.569046 0.086126 O\n0.971572 0.746002 0.124763 O\n0.758543 0.066982 0.554024 O\n0.480045 0.726855 0.988678 O\n0.530059 0.723725 0.318515 O\n0.688150 0.994387 0.698063 O\n0.230422 0.463493 0.746684 O\n0.479543 0.309987 0.171385 O\n0.740957 0.430954 0.413874 O\n0.269578 0.463493 0.246684 O\n0.030059 0.276275 0.181485 O\n0.258543 0.933018 0.945976 O\n0.979543 0.690013 0.328615 O\n0.490904 0.772844 0.471997 O\n0.234730 0.565141 0.888026 O\n0.734730 0.434859 0.611974 O\n0.519955 0.273145 0.011322 O\n0.259043 0.569046 0.586126 O\n0.028428 0.253998 0.875237 O\n0.765270 0.434859 0.111974 O\n0.730422 0.536507 0.753316 O\n0.520457 0.690013 0.828615 O\n0.188150 0.005613 0.801937 O\n0.990904 0.227156 0.028003 O\n0.019955 0.726855 0.488678 O\n0.528428 0.746002 0.624763 O\n0.311850 0.005613 0.301937 O\n0.769578 0.536507 0.253316 O\n0.980045 0.273145 0.511322 O\n0.009096 0.772844 0.971997 O\n0.020457 0.309987 0.671385 O\n0.509096 0.227156 0.528003 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
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"As",
"C",
"Cl",
"O"
],
"chemical_system": "As-C-Cl-Cr-O",
"density": 1.9313138187774805,
"density_atomic": 0.056451693747971064,
"volume": 1700.5689931748122,
"volume_molar": 10.667776926031454,
"formula_full": "Cr8 As4 C40 Cl4 O40",
"formula_reduced": "Cr2AsC10ClO10",
"formula_anonymous": "ABC2D10E10",
"energy": -746.84154358,
"energy_per_atom": -7.779599412291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -700.91354358,
"band_gap": 1.3894000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0106075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.080000Z",
"spacegroup": 14
},
{
"id": "mp-1095586",
"created_at": "2022-09-04T14:39:08.412457Z",
"structure_string": "Li2 Ga2 H8\n1.0\n3.232627 -3.498538 0.000000\n3.232627 3.498538 0.000000\n0.000000 0.000000 6.134912\nLi Ga H\n2 2 8\ndirect\n0.576637 0.423363 0.750000 Li\n0.423363 0.576637 0.250000 Li\n0.179704 0.820296 0.750000 Ga\n0.820296 0.179704 0.250000 Ga\n0.327148 0.672852 0.546899 H\n0.672852 0.327148 0.453101 H\n0.327148 0.672852 0.953101 H\n0.672852 0.327148 0.046899 H\n0.849494 0.748655 0.750000 H\n0.748655 0.849494 0.250000 H\n0.150506 0.251345 0.250000 H\n0.251345 0.150506 0.750000 H\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Ga",
"H"
],
"chemical_system": "Ga-H-Li",
"density": 1.9312979730079598,
"density_atomic": 0.08647702119895184,
"volume": 138.76518679329172,
"volume_molar": 6.963862395474131,
"formula_full": "Li2 Ga2 H8",
"formula_reduced": "LiGaH4",
"formula_anonymous": "ABC4",
"energy": -39.53150096,
"energy_per_atom": -3.294291746666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.09950096,
"band_gap": 4.7496,
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"is_magnetic": false,
"total_magnetization": 0.0001653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.261000Z",
"spacegroup": 63
}
]
}