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{
"id": "mp-679928",
"created_at": "2022-09-04T14:39:32.978069Z",
"structure_string": "Rb12 Pr8 N36 O108\n1.0\n13.915949 0.000000 0.000000\n0.000000 13.915949 0.000000\n0.000000 0.000000 13.915949\nRb Pr N O\n12 8 36 108\ndirect\n0.304334 0.945666 0.125000 Rb\n0.625000 0.195666 0.054334 Rb\n0.554334 0.875000 0.804334 Rb\n0.695666 0.445666 0.375000 Rb\n0.445666 0.375000 0.695666 Rb\n0.375000 0.695666 0.445666 Rb\n0.804334 0.554334 0.875000 Rb\n0.125000 0.304334 0.945666 Rb\n0.195666 0.054334 0.625000 Rb\n0.054334 0.625000 0.195666 Rb\n0.875000 0.804334 0.554334 Rb\n0.945666 0.125000 0.304334 Rb\n0.555403 0.055403 0.444597 Pr\n0.055403 0.444597 0.555403 Pr\n0.944597 0.944597 0.944597 Pr\n0.305403 0.305403 0.305403 Pr\n0.194597 0.694597 0.805403 Pr\n0.805403 0.194597 0.694597 Pr\n0.444597 0.555403 0.055403 Pr\n0.694597 0.805403 0.194597 Pr\n0.861421 0.095778 0.076040 N\n0.095778 0.076040 0.861421 N\n0.076040 0.861421 0.095778 N\n0.154222 0.388579 0.173960 N\n0.173960 0.154222 0.388579 N\n0.326040 0.845778 0.888579 N\n0.875000 0.983675 0.733675 N\n0.016325 0.233675 0.625000 N\n0.845778 0.888579 0.326040 N\n0.483675 0.766325 0.125000 N\n0.625000 0.016325 0.233675 N\n0.423960 0.138579 0.595778 N\n0.345778 0.611421 0.673960 N\n0.576040 0.638579 0.904222 N\n0.233675 0.625000 0.016325 N\n0.733675 0.875000 0.983675 N\n0.904222 0.576040 0.638579 N\n0.611421 0.673960 0.345778 N\n0.654222 0.111421 0.826040 N\n0.983675 0.733675 0.875000 N\n0.125000 0.483675 0.766325 N\n0.111421 0.826040 0.654222 N\n0.375000 0.516325 0.266325 N\n0.516325 0.266325 0.375000 N\n0.766325 0.125000 0.483675 N\n0.404222 0.923960 0.361421 N\n0.638579 0.904222 0.576040 N\n0.388579 0.173960 0.154222 N\n0.138579 0.595778 0.423960 N\n0.673960 0.345778 0.611421 N\n0.266325 0.375000 0.516325 N\n0.595778 0.423960 0.138579 N\n0.826040 0.654222 0.111421 N\n0.361421 0.404222 0.923960 N\n0.888579 0.326040 0.845778 N\n0.923960 0.361421 0.404222 N\n0.173305 0.658338 0.369496 O\n0.672197 0.074009 0.744033 O\n0.658338 0.369496 0.173305 O\n0.096832 0.400656 0.744476 O\n0.255524 0.596832 0.099344 O\n0.119496 0.091662 0.423305 O\n0.700763 0.125000 0.549237 O\n0.172197 0.425991 0.255967 O\n0.849344 0.153168 0.505524 O\n0.422197 0.005967 0.324009 O\n0.841662 0.630504 0.673305 O\n0.869496 0.326695 0.341662 O\n0.650656 0.846832 0.005524 O\n0.574009 0.755967 0.327803 O\n0.950763 0.299237 0.625000 O\n0.935793 0.047057 0.099992 O\n0.005524 0.650656 0.846832 O\n0.599344 0.244476 0.403168 O\n0.922197 0.494033 0.675991 O\n0.755967 0.327803 0.574009 O\n0.158338 0.130504 0.826695 O\n0.425991 0.255967 0.172197 O\n0.400656 0.744476 0.096832 O\n0.900656 0.755524 0.903168 O\n0.125000 0.549237 0.700763 O\n0.130504 0.826695 0.158338 O\n0.423305 0.119496 0.091662 O\n0.435793 0.452943 0.900008 O\n0.299237 0.625000 0.950763 O\n0.875000 0.049237 0.799237 O\n0.630504 0.673305 0.841662 O\n0.744033 0.672197 0.074009 O\n0.049237 0.799237 0.875000 O\n0.994476 0.150656 0.653168 O\n0.255967 0.172197 0.425991 O\n0.923305 0.380504 0.908338 O\n0.824009 0.077803 0.994033 O\n0.814207 0.349992 0.797057 O\n0.175991 0.577803 0.505967 O\n0.599992 0.564207 0.952943 O\n0.826695 0.158338 0.130504 O\n0.846832 0.005524 0.650656 O\n0.952943 0.599992 0.564207 O\n0.047057 0.099992 0.935793 O\n0.547057 0.400008 0.064207 O\n0.403168 0.599344 0.244476 O\n0.505524 0.849344 0.153168 O\n0.653168 0.994476 0.150656 O\n0.369496 0.173305 0.658338 O\n0.564207 0.952943 0.599992 O\n0.349344 0.346832 0.494476 O\n0.650008 0.297057 0.685793 O\n0.494476 0.349344 0.346832 O\n0.452943 0.900008 0.435793 O\n0.346832 0.494476 0.349344 O\n0.619496 0.408338 0.576695 O\n0.349992 0.797057 0.814207 O\n0.185793 0.849992 0.702943 O\n0.327803 0.574009 0.755967 O\n0.341662 0.869496 0.326695 O\n0.994033 0.824009 0.077803 O\n0.744476 0.096832 0.400656 O\n0.685793 0.650008 0.297057 O\n0.326695 0.341662 0.869496 O\n0.408338 0.576695 0.619496 O\n0.297057 0.685793 0.650008 O\n0.150656 0.653168 0.994476 O\n0.900008 0.435793 0.452943 O\n0.494033 0.675991 0.922197 O\n0.675991 0.922197 0.494033 O\n0.324009 0.422197 0.005967 O\n0.702943 0.185793 0.849992 O\n0.074009 0.744033 0.672197 O\n0.150008 0.202943 0.314207 O\n0.755524 0.903168 0.900656 O\n0.400008 0.064207 0.547057 O\n0.880504 0.591662 0.076695 O\n0.314207 0.150008 0.202943 O\n0.244033 0.827803 0.925991 O\n0.673305 0.841662 0.630504 O\n0.153168 0.505524 0.849344 O\n0.591662 0.076695 0.880504 O\n0.577803 0.505967 0.175991 O\n0.849992 0.702943 0.185793 O\n0.827803 0.925991 0.244033 O\n0.925991 0.244033 0.827803 O\n0.091662 0.423305 0.119496 O\n0.505967 0.175991 0.577803 O\n0.064207 0.547057 0.400008 O\n0.200763 0.375000 0.450763 O\n0.005967 0.324009 0.422197 O\n0.380504 0.908338 0.923305 O\n0.799237 0.875000 0.049237 O\n0.099344 0.255524 0.596832 O\n0.576695 0.619496 0.408338 O\n0.797057 0.814207 0.349992 O\n0.077803 0.994033 0.824009 O\n0.549237 0.700763 0.125000 O\n0.903168 0.900656 0.755524 O\n0.244476 0.403168 0.599344 O\n0.625000 0.950763 0.299237 O\n0.076695 0.880504 0.591662 O\n0.908338 0.923305 0.380504 O\n0.375000 0.450763 0.200763 O\n0.202943 0.314207 0.150008 O\n0.450763 0.200763 0.375000 O\n0.596832 0.099344 0.255524 O\n0.099992 0.935793 0.047057 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rb",
"Pr",
"N",
"O"
],
"chemical_system": "N-O-Pr-Rb",
"density": 2.701999601796652,
"density_atomic": 0.06085627457078446,
"volume": 2694.8741301810182,
"volume_molar": 9.89567764782479,
"formula_full": "Rb12 Pr8 N36 O108",
"formula_reduced": "Rb3Pr2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1125.64490358,
"energy_per_atom": -6.863688436463414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1051.44890358,
"band_gap": 3.4083,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.216000Z",
"spacegroup": 212
},
{
"id": "mp-1096979",
"created_at": "2022-09-04T14:42:19.038942Z",
"structure_string": "Na24 V24 Zn24 O96\n1.0\n0.000000 0.000000 -8.280319\n-9.332732 -16.164382 0.000000\n-9.332565 16.164286 0.000000\nNa V Zn O\n24 24 24 96\ndirect\n0.569008 0.184208 0.330728 Na\n0.568996 0.669269 0.853485 Na\n0.569016 0.146516 0.815779 Na\n0.069008 0.815792 0.669272 Na\n0.068996 0.330731 0.146515 Na\n0.069016 0.853484 0.184221 Na\n0.577229 0.001206 0.521326 Na\n0.577224 0.478683 0.479887 Na\n0.577203 0.520114 0.998791 Na\n0.077229 0.998794 0.478674 Na\n0.077224 0.521317 0.520113 Na\n0.077203 0.479886 0.001209 Na\n0.578989 0.807841 0.141883 Na\n0.578981 0.858119 0.665966 Na\n0.579028 0.334036 0.192165 Na\n0.078989 0.192159 0.858117 Na\n0.078981 0.141881 0.334034 Na\n0.079028 0.665964 0.807835 Na\n0.090049 0.000001 0.999998 Na\n0.590049 0.999999 0.000002 Na\n0.060653 0.333381 0.666679 Na\n0.560653 0.666619 0.333321 Na\n0.556700 0.333357 0.666681 Na\n0.056700 0.666643 0.333319 Na\n0.805440 0.003463 0.331322 V\n0.805403 0.668667 0.672150 V\n0.805326 0.327866 0.996534 V\n0.305440 0.996537 0.668678 V\n0.305403 0.331333 0.327850 V\n0.305326 0.672134 0.003466 V\n0.352333 0.161100 0.510660 V\n0.352298 0.489315 0.650419 V\n0.352280 0.349592 0.838899 V\n0.852333 0.838900 0.489340 V\n0.852298 0.510685 0.349581 V\n0.852280 0.650408 0.161101 V\n0.374849 0.985830 0.160697 V\n0.374869 0.839316 0.825138 V\n0.374871 0.174874 0.014185 V\n0.874849 0.014170 0.839303 V\n0.874869 0.160684 0.174862 V\n0.874871 0.825126 0.985815 V\n0.850908 0.174568 0.679423 V\n0.850855 0.320617 0.495125 V\n0.850850 0.504869 0.825465 V\n0.350908 0.825432 0.320577 V\n0.350855 0.679383 0.504875 V\n0.350850 0.495131 0.174535 V\n0.781474 0.987143 0.155454 Zn\n0.781488 0.844537 0.831689 Zn\n0.781475 0.168311 0.012843 Zn\n0.281474 0.012857 0.844546 Zn\n0.281488 0.155463 0.168311 Zn\n0.281475 0.831689 0.987157 Zn\n0.365341 0.335202 0.999631 Zn\n0.365374 0.000345 0.335566 Zn\n0.365375 0.664431 0.664805 Zn\n0.865341 0.664798 0.000369 Zn\n0.865374 0.999655 0.664434 Zn\n0.865375 0.335569 0.335195 Zn\n0.759953 0.826954 0.318657 Zn\n0.759926 0.681351 0.508317 Zn\n0.759907 0.491684 0.173039 Zn\n0.259953 0.173046 0.681343 Zn\n0.259926 0.318649 0.491683 Zn\n0.259907 0.508316 0.826961 Zn\n0.762949 0.163082 0.505237 Zn\n0.762923 0.494772 0.657840 Zn\n0.762895 0.342182 0.836946 Zn\n0.262949 0.836918 0.494763 Zn\n0.262923 0.505228 0.342160 Zn\n0.262895 0.657818 0.163054 Zn\n0.274273 0.951275 0.066077 O\n0.274298 0.933928 0.885205 O\n0.274299 0.114796 0.048728 O\n0.774273 0.048725 0.933923 O\n0.774298 0.066072 0.114795 O\n0.774299 0.885204 0.951272 O\n0.063593 0.140093 0.201125 O\n0.063589 0.798857 0.938956 O\n0.063572 0.061041 0.859909 O\n0.563593 0.859907 0.798875 O\n0.563589 0.201143 0.061044 O\n0.563572 0.938959 0.140091 O\n0.872317 0.900882 0.288875 O\n0.872322 0.711131 0.612009 O\n0.872300 0.387989 0.099126 O\n0.372317 0.099118 0.711125 O\n0.372322 0.288869 0.387991 O\n0.372300 0.612011 0.900874 O\n0.889534 0.064873 0.430224 O\n0.889543 0.569776 0.634646 O\n0.889509 0.365370 0.935143 O\n0.389534 0.935127 0.569776 O\n0.389543 0.430224 0.365354 O\n0.389509 0.634630 0.064857 O\n0.403548 0.092481 0.209579 O\n0.403567 0.790421 0.882913 O\n0.403553 0.117105 0.907524 O\n0.903548 0.907519 0.790421 O\n0.903567 0.209579 0.117087 O\n0.903553 0.882895 0.092476 O\n0.305139 0.616904 0.548166 O\n0.305125 0.451841 0.068754 O\n0.305194 0.931213 0.383071 O\n0.805139 0.383096 0.451834 O\n0.805125 0.548159 0.931246 O\n0.805194 0.068787 0.616929 O\n0.343444 0.268893 0.556186 O\n0.343386 0.443795 0.712693 O\n0.343411 0.287320 0.731104 O\n0.843444 0.731107 0.443814 O\n0.843386 0.556205 0.287307 O\n0.843411 0.712680 0.268896 O\n0.847956 0.222675 0.619495 O\n0.847938 0.380514 0.603140 O\n0.847874 0.396844 0.777343 O\n0.347956 0.777325 0.380505 O\n0.347938 0.619486 0.396860 O\n0.347874 0.603156 0.222657 O\n0.267835 0.960215 0.226140 O\n0.267850 0.773866 0.734091 O\n0.267832 0.265919 0.039789 O\n0.767835 0.039785 0.773860 O\n0.767850 0.226134 0.265909 O\n0.767832 0.734082 0.960211 O\n0.714811 0.223143 0.761920 O\n0.714780 0.238079 0.461197 O\n0.714774 0.538800 0.776874 O\n0.214811 0.776857 0.238080 O\n0.214780 0.761921 0.538803 O\n0.214774 0.461200 0.223126 O\n0.798655 0.710079 0.116132 O\n0.798678 0.883886 0.593988 O\n0.798677 0.406033 0.289898 O\n0.298655 0.289921 0.883868 O\n0.298678 0.116114 0.406012 O\n0.298677 0.593967 0.710102 O\n0.364226 0.775677 0.044521 O\n0.364259 0.955491 0.731173 O\n0.364256 0.268836 0.224320 O\n0.864226 0.224323 0.955479 O\n0.864259 0.044509 0.268827 O\n0.864256 0.731164 0.775680 O\n0.038440 0.273556 0.460663 O\n0.038417 0.539312 0.812856 O\n0.038478 0.187171 0.726476 O\n0.538440 0.726444 0.539337 O\n0.538417 0.460688 0.187144 O\n0.538478 0.812829 0.273524 O\n0.599445 0.006528 0.337128 O\n0.599475 0.662854 0.669395 O\n0.599461 0.330617 0.993477 O\n0.099445 0.993472 0.662872 O\n0.099475 0.337146 0.330605 O\n0.099461 0.669383 0.006523 O\n0.223863 0.438654 0.564677 O\n0.223846 0.435336 0.873986 O\n0.223934 0.126025 0.561327 O\n0.723863 0.561346 0.435323 O\n0.723846 0.564664 0.126014 O\n0.723934 0.873975 0.438673 O\n0.044801 0.870272 0.478803 O\n0.044747 0.521226 0.391478 O\n0.044738 0.608502 0.129722 O\n0.544801 0.129728 0.521197 O\n0.544747 0.478774 0.608522 O\n0.544738 0.391498 0.870278 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"V",
"Zn",
"O"
],
"chemical_system": "Na-O-V-Zn",
"density": 3.2436860935326743,
"density_atomic": 0.06724647021579708,
"volume": 2498.2723920063036,
"volume_molar": 8.95532619135944,
"formula_full": "Na24 V24 Zn24 O96",
"formula_reduced": "NaVZnO4",
"formula_anonymous": "ABCD4",
"energy": -1125.64793891,
"energy_per_atom": -6.700285350654762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1018.89593891,
"band_gap": 3.3573000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.267000Z",
"spacegroup": 173
},
{
"id": "mp-1177475",
"created_at": "2022-09-04T14:48:07.579344Z",
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{
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{
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N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
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"updated_at": "2021-11-28T01:37:36.616000Z",
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},
{
"id": "mp-581114",
"created_at": "2022-09-04T14:40:39.418167Z",
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"updated_at": "2021-11-28T01:35:05.575000Z",
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}
]
}