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{
"id": "mp-531523",
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{
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"created_at": "2022-09-04T14:39:32.103149Z",
"structure_string": "K12 Cu20 O16\n1.0\n7.324208 0.000000 0.000000\n0.000000 9.547263 0.000000\n0.000000 4.091925 13.463313\nK Cu O\n12 20 16\ndirect\n0.418154 0.673105 0.395763 K\n0.918154 0.326895 0.104237 K\n0.581846 0.326895 0.604237 K\n0.081846 0.673105 0.895763 K\n0.725811 0.732366 0.081916 K\n0.225811 0.267634 0.418084 K\n0.274189 0.267634 0.918084 K\n0.774189 0.732366 0.581916 K\n0.837931 0.099082 0.908459 K\n0.162069 0.900918 0.091541 K\n0.337931 0.900918 0.591541 K\n0.662069 0.099082 0.408459 K\n0.050093 0.304685 0.628156 Cu\n0.550093 0.695315 0.871844 Cu\n0.949907 0.695315 0.371844 Cu\n0.449907 0.304685 0.128156 Cu\n0.305871 0.550971 0.114651 Cu\n0.805871 0.449029 0.385349 Cu\n0.694129 0.449029 0.885349 Cu\n0.334443 0.062705 0.255838 Cu\n0.834443 0.937295 0.244162 Cu\n0.665557 0.937295 0.744162 Cu\n0.165557 0.062705 0.755838 Cu\n0.551779 0.434778 0.265979 Cu\n0.051779 0.565222 0.234021 Cu\n0.448221 0.565222 0.734021 Cu\n0.948221 0.434778 0.765979 Cu\n0.586595 0.063118 0.116188 Cu\n0.086595 0.936882 0.383812 Cu\n0.413405 0.936882 0.883812 Cu\n0.913405 0.063118 0.616188 Cu\n0.194129 0.550971 0.614651 Cu\n0.567396 0.387141 0.402192 O\n0.453563 0.516363 0.871139 O\n0.046437 0.516363 0.371139 O\n0.953563 0.483637 0.628861 O\n0.546437 0.483637 0.128861 O\n0.152362 0.130904 0.617258 O\n0.652362 0.869096 0.882742 O\n0.847638 0.869096 0.382742 O\n0.347638 0.130904 0.117258 O\n0.678770 0.003079 0.608431 O\n0.178770 0.996921 0.891569 O\n0.321230 0.996921 0.391569 O\n0.067396 0.612859 0.097808 O\n0.432604 0.612859 0.597808 O\n0.932604 0.387141 0.902192 O\n0.821230 0.003079 0.108431 O\n",
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},
{
"id": "mp-1227883",
"created_at": "2022-09-04T14:39:31.865939Z",
"structure_string": "Ba2 Na2 P2 O8\n1.0\n2.848655 -4.934016 0.000000\n2.848655 4.934016 0.000000\n0.000000 0.000000 7.313319\nBa Na P O\n2 2 2 8\ndirect\n0.666667 0.333333 0.512502 Ba\n0.333333 0.666667 0.152957 Ba\n0.666667 0.333333 0.992952 Na\n0.000000 0.000000 0.810634 Na\n0.000000 0.000000 0.285160 P\n0.333333 0.666667 0.720592 P\n0.851646 0.148354 0.207582 O\n0.851646 0.703291 0.207582 O\n0.296709 0.148354 0.207582 O\n0.480749 0.519251 0.799154 O\n0.480749 0.961498 0.799154 O\n0.038502 0.519251 0.799154 O\n0.000000 0.000000 0.495266 O\n0.333333 0.666667 0.509702 O\n",
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],
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"formula_full": "Ba2 Na2 P2 O8",
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{
"id": "mp-867517",
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"structure_string": "V8 Sn16 H96 C32 O36\n1.0\n12.849004 0.000000 0.000000\n0.000000 13.565765 0.000000\n0.000000 0.000000 13.716361\nV Sn H C O\n8 16 96 32 36\ndirect\n0.476454 0.748332 0.369871 V\n0.523546 0.748332 0.630129 V\n0.976454 0.751668 0.130129 V\n0.023546 0.751668 0.869871 V\n0.523546 0.251668 0.630129 V\n0.476454 0.251668 0.369871 V\n0.023546 0.248332 0.869871 V\n0.976454 0.248332 0.130129 V\n0.130084 0.500000 0.214869 Sn\n0.869916 0.500000 0.785131 Sn\n0.630084 0.000000 0.285131 Sn\n0.369916 0.000000 0.714869 Sn\n0.377814 0.500000 0.301833 Sn\n0.622186 0.500000 0.698167 Sn\n0.877814 0.000000 0.198167 Sn\n0.122186 0.000000 0.801833 Sn\n0.207842 0.743860 0.269326 Sn\n0.792158 0.743860 0.730674 Sn\n0.707842 0.756140 0.230674 Sn\n0.292158 0.756140 0.769326 Sn\n0.792158 0.256140 0.730674 Sn\n0.207842 0.256140 0.269326 Sn\n0.292158 0.243860 0.769326 Sn\n0.707842 0.243860 0.230674 Sn\n0.229639 0.500000 0.042460 H\n0.770361 0.500000 0.957540 H\n0.729639 0.000000 0.457540 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{
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{
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"id": "mp-1237531",
"created_at": "2022-09-04T14:39:38.794421Z",
"structure_string": "Pr8 P12 H20 W4 O36\n1.0\n8.675915 0.000000 0.000000\n0.000000 9.328457 0.000000\n0.000000 5.186392 12.690318\nPr P H W O\n8 12 20 4 36\ndirect\n0.802335 0.919033 0.459689 Pr\n0.197665 0.080967 0.540311 Pr\n0.302335 0.080967 0.040311 Pr\n0.697665 0.919033 0.959689 Pr\n0.940887 0.685680 0.246145 Pr\n0.059113 0.314320 0.753855 Pr\n0.440887 0.314320 0.253855 Pr\n0.559113 0.685680 0.746145 Pr\n0.729623 0.559600 0.053762 P\n0.270377 0.440400 0.946238 P\n0.229623 0.440400 0.446238 P\n0.770377 0.559600 0.553762 P\n0.413648 0.941147 0.326860 P\n0.586352 0.058853 0.673140 P\n0.913648 0.058853 0.173140 P\n0.086352 0.941147 0.826860 P\n0.284533 0.733678 0.078598 P\n0.715467 0.266322 0.921402 P\n0.784533 0.266322 0.421402 P\n0.215467 0.733678 0.578598 P\n0.592603 0.741589 0.227975 H\n0.407397 0.258411 0.772025 H\n0.092603 0.258411 0.272025 H\n0.907397 0.741589 0.727975 H\n0.873971 0.498917 0.027365 H\n0.126029 0.501083 0.972635 H\n0.373971 0.501083 0.472635 H\n0.626029 0.498917 0.527365 H\n0.302004 0.832303 0.325473 H\n0.697996 0.167697 0.674527 H\n0.802004 0.167697 0.174527 H\n0.197996 0.832303 0.825473 H\n0.205921 0.735270 0.988802 H\n0.794079 0.264730 0.011198 H\n0.705921 0.264730 0.511198 H\n0.294079 0.735270 0.488802 H\n0.500460 0.498779 0.322222 H\n0.499540 0.501221 0.677778 H\n0.000460 0.501221 0.177778 H\n0.999540 0.498779 0.822222 H\n0.631248 0.623164 0.358754 W\n0.368752 0.376836 0.641246 W\n0.131248 0.376836 0.141246 W\n0.868752 0.623164 0.858754 W\n0.806734 0.439881 0.354794 O\n0.193266 0.560119 0.645206 O\n0.306734 0.560119 0.145206 O\n0.693266 0.439881 0.854794 O\n0.560789 0.844474 0.379325 O\n0.439211 0.155526 0.620675 O\n0.060789 0.155526 0.120675 O\n0.939211 0.844474 0.879325 O\n0.640513 0.422039 0.125352 O\n0.359487 0.577961 0.874648 O\n0.140513 0.577961 0.374648 O\n0.859487 0.422039 0.625352 O\n0.847385 0.664570 0.446300 O\n0.152615 0.335430 0.553700 O\n0.347385 0.335430 0.053700 O\n0.652615 0.664570 0.946300 O\n0.181827 0.818760 0.132215 O\n0.818173 0.181240 0.867785 O\n0.681827 0.181240 0.367785 O\n0.318173 0.818760 0.632215 O\n0.430241 0.837410 0.038516 O\n0.569759 0.162590 0.961484 O\n0.930241 0.162590 0.461484 O\n0.069759 0.837410 0.538516 O\n0.857428 0.964125 0.108930 O\n0.142572 0.035875 0.891070 O\n0.357428 0.035875 0.391070 O\n0.642572 0.964125 0.608930 O\n0.937141 0.946356 0.289072 O\n0.062859 0.053644 0.710928 O\n0.437141 0.053644 0.210928 O\n0.562859 0.946356 0.789072 O\n0.782023 0.679364 0.099949 O\n0.217977 0.320636 0.900051 O\n0.282023 0.320636 0.400051 O\n0.717977 0.679364 0.599949 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Pr",
"P",
"H",
"W",
"O"
],
"chemical_system": "H-O-P-Pr-W",
"density": 4.576210433100137,
"density_atomic": 0.07789191469570818,
"volume": 1027.0642378291411,
"volume_molar": 7.731406762211505,
"formula_full": "Pr8 P12 H20 W4 O36",
"formula_reduced": "Pr2P3H5WO9",
"formula_anonymous": "AB2C3D5E9",
"energy": -557.8129152399999,
"energy_per_atom": -6.9726614405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.74891524,
"band_gap": 1.5134,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0128778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.598000Z",
"spacegroup": 14
}
]
}