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{
"id": "mp-1180247",
"created_at": "2022-09-04T14:48:07.362817Z",
"structure_string": "Na2 Cd2 P4 N2 O20\n1.0\n8.571589 4.843350 0.000000\n-8.571589 4.843350 0.000000\n0.000000 1.606357 5.785543\nNa Cd P N O\n2 2 4 2 20\ndirect\n0.467751 0.604410 0.730780 Na\n0.604410 0.467751 0.230780 Na\n0.238507 0.791774 0.501060 Cd\n0.791774 0.238507 0.001060 Cd\n0.414337 0.981587 0.928923 P\n0.981587 0.414337 0.428923 P\n0.815455 0.565519 0.635735 P\n0.565519 0.815455 0.135735 P\n0.061468 0.988152 0.026033 N\n0.988152 0.061468 0.526033 N\n0.840901 0.455706 0.470868 O\n0.455706 0.840901 0.970868 O\n0.976665 0.325726 0.667010 O\n0.325726 0.976665 0.167010 O\n0.304508 0.936799 0.761812 O\n0.936799 0.304508 0.261812 O\n0.147338 0.574627 0.329152 O\n0.574627 0.147338 0.829152 O\n0.783793 0.483053 0.890244 O\n0.483053 0.783793 0.390244 O\n0.975129 0.732982 0.578839 O\n0.732982 0.975129 0.078839 O\n0.568488 0.673164 0.072078 O\n0.673164 0.568488 0.572078 O\n0.131832 0.127116 0.509599 O\n0.127116 0.131832 0.009599 O\n0.255673 0.293147 0.434095 O\n0.293147 0.255673 0.934095 O\n0.190724 0.552069 0.716270 O\n0.552069 0.190724 0.216270 O\n",
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"spacegroup": 9
},
{
"id": "mp-1222655",
"created_at": "2022-09-04T14:48:07.367049Z",
"structure_string": "Li2 In1 Si1\n1.0\n0.000000 3.325573 3.325573\n3.325573 0.000000 3.325573\n3.325573 3.325573 0.000000\nLi In Si\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Si\n",
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"formula_full": "Li2 In1 Si1",
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"updated_at": "2021-11-28T01:38:30.306000Z",
"spacegroup": 216
},
{
"id": "mp-1176421",
"created_at": "2022-09-04T14:48:07.370682Z",
"structure_string": "Mn4 Zn16 O20\n1.0\n1.648866 2.873268 5.342106\n-3.314606 11.520974 -5.351930\n-6.622415 0.004651 0.005817\nMn Zn O\n4 16 20\ndirect\n0.266917 0.769164 0.181397 Mn\n0.868602 0.365544 0.285273 Mn\n0.267762 0.769185 0.681232 Mn\n0.868631 0.365737 0.784775 Mn\n0.136082 0.131613 0.468078 Zn\n0.136107 0.131572 0.968143 Zn\n0.532243 0.534330 0.365982 Zn\n0.532265 0.534316 0.865920 Zn\n0.930102 0.936047 0.264803 Zn\n0.930123 0.936048 0.764787 Zn\n0.665215 0.164545 0.583175 Zn\n0.665195 0.164567 0.083168 Zn\n0.337931 0.331202 0.168923 Zn\n0.337951 0.331212 0.668887 Zn\n0.738954 0.732080 0.068832 Zn\n0.738933 0.732079 0.568798 Zn\n0.469460 0.967700 0.883429 Zn\n0.469417 0.967681 0.383451 Zn\n0.067360 0.565535 0.984108 Zn\n0.067334 0.565546 0.484093 Zn\n0.438296 0.056197 0.581439 O\n0.438319 0.056189 0.081468 O\n0.037047 0.653994 0.182324 O\n0.037070 0.653995 0.682323 O\n0.834723 0.461647 0.478564 O\n0.834783 0.461565 0.978721 O\n0.970468 0.091676 0.696955 O\n0.970438 0.091674 0.196959 O\n0.578744 0.689734 0.300347 O\n0.578817 0.689706 0.800348 O\n0.180964 0.287021 0.402179 O\n0.180948 0.286966 0.902144 O\n0.634565 0.252386 0.281435 O\n0.634613 0.252422 0.781434 O\n0.233455 0.864932 0.874893 O\n0.233379 0.864940 0.374962 O\n0.371144 0.488852 0.098698 O\n0.371055 0.488844 0.598684 O\n0.771506 0.889983 0.998627 O\n0.771484 0.889976 0.498635 O\n",
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"volume": 509.54587487253633,
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"formula_full": "Mn4 Zn16 O20",
"formula_reduced": "MnZn4O5",
"formula_anonymous": "AB4C5",
"energy": -228.60308864,
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"updated_at": "2021-11-28T01:38:29.883000Z",
"spacegroup": 8
},
{
"id": "mp-1111670",
"created_at": "2022-09-04T14:48:07.371235Z",
"structure_string": "K2 Li1 Mn1 F6\n1.0\n5.753710 0.000000 0.000000\n2.876855 4.982859 0.000000\n2.876855 1.660953 4.697885\nK Li Mn F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.241134 0.758866 0.241134 F\n0.758866 0.758866 0.241134 F\n0.758866 0.241134 0.758866 F\n0.758866 0.241134 0.241134 F\n0.241134 0.758866 0.758866 F\n0.241134 0.241134 0.758866 F\n",
"nsites": 10,
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"F"
],
"chemical_system": "F-K-Li-Mn",
"density": 3.13232494509836,
"density_atomic": 0.07424565650417293,
"volume": 134.6880136946187,
"volume_molar": 8.111101771538014,
"formula_full": "K2 Li1 Mn1 F6",
"formula_reduced": "K2LiMnF6",
"formula_anonymous": "ABC2D6",
"energy": -54.53832935999999,
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"updated_at": "2021-11-28T01:38:31.750000Z",
"spacegroup": 225
},
{
"id": "mp-554867",
"created_at": "2022-09-04T14:48:07.371329Z",
"structure_string": "Ta2 O5\n1.0\n3.700412 0.000000 0.000000\n0.000000 3.892094 0.000000\n0.000000 0.000000 6.526749\nTa O\n2 5\ndirect\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.679655 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.320345 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "O-Ta",
"density": 7.806128049155052,
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"volume": 94.00053222379863,
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"formula_full": "Ta2 O5",
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"formula_anonymous": "A2B5",
"energy": -69.57378839,
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"updated_at": "2021-11-28T01:38:25.284000Z",
"spacegroup": 47
},
{
"id": "mp-1218941",
"created_at": "2022-09-04T14:48:07.371640Z",
"structure_string": "Sr10 Li24 Ni1 N15\n1.0\n-3.773335 0.000000 0.000000\n0.000000 0.000000 -3.916811\n-1.886668 -52.010274 0.000000\nSr Li Ni N\n10 24 1 15\ndirect\n0.982409 0.000000 0.035181 Sr\n0.382798 0.000000 0.234404 Sr\n0.782787 0.000000 0.434427 Sr\n0.182751 0.000000 0.634497 Sr\n0.582770 0.000000 0.834460 Sr\n0.417230 0.000000 0.165540 Sr\n0.817249 0.000000 0.365503 Sr\n0.217213 0.000000 0.565573 Sr\n0.617202 0.000000 0.765596 Sr\n0.017591 0.000000 0.964819 Sr\n0.955599 0.000000 0.088802 Li\n0.355690 0.000000 0.288619 Li\n0.755697 0.000000 0.488607 Li\n0.155678 0.000000 0.688645 Li\n0.555693 0.000000 0.888615 Li\n0.444307 0.000000 0.111385 Li\n0.844322 0.000000 0.311355 Li\n0.244303 0.000000 0.511393 Li\n0.644310 0.000000 0.711381 Li\n0.044401 0.000000 0.911198 Li\n0.463979 0.500000 0.072042 Li\n0.863912 0.500000 0.272177 Li\n0.263916 0.500000 0.472168 Li\n0.663902 0.500000 0.672196 Li\n0.063894 0.500000 0.872211 Li\n0.936106 0.500000 0.127789 Li\n0.336098 0.500000 0.327804 Li\n0.736084 0.500000 0.527832 Li\n0.136088 0.500000 0.727823 Li\n0.536021 0.500000 0.927958 Li\n0.899998 0.500000 0.200004 Li\n0.300007 0.500000 0.399985 Li\n0.699993 0.500000 0.600015 Li\n0.100002 0.500000 0.799996 Li\n0.500000 0.500000 0.000000 Ni\n0.935085 0.000000 0.129830 N\n0.335098 0.000000 0.329804 N\n0.735120 0.000000 0.529760 N\n0.135132 0.000000 0.729736 N\n0.535265 0.000000 0.929469 N\n0.464735 0.000000 0.070531 N\n0.864868 0.000000 0.270264 N\n0.264880 0.000000 0.470240 N\n0.664902 0.000000 0.670196 N\n0.064915 0.000000 0.870170 N\n0.000000 0.500000 0.000000 N\n0.399989 0.500000 0.200023 N\n0.800001 0.500000 0.399998 N\n0.199999 0.500000 0.600002 N\n0.600011 0.500000 0.799977 N\n",
"nsites": 50,
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"elements": [
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],
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"volume": 768.6827257705363,
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"formula_full": "Sr10 Li24 Ni1 N15",
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{
"id": "mp-760813",
"created_at": "2022-09-04T14:48:07.372016Z",
"structure_string": "Li4 Mn5 Co1 P6 O24\n1.0\n8.533432 0.000000 0.000000\n3.908373 7.590911 0.000000\n3.863562 2.363069 7.331497\nLi Mn Co P O\n4 5 1 6 24\ndirect\n0.647176 0.850320 0.247834 Li\n0.339704 0.158126 0.758278 Li\n0.150912 0.753101 0.348514 Li\n0.763319 0.346418 0.148102 Li\n0.012151 0.995302 0.991491 Mn\n0.642908 0.649093 0.646511 Mn\n0.502765 0.488340 0.507013 Mn\n0.850133 0.856833 0.853434 Mn\n0.346095 0.342510 0.342625 Mn\n0.150923 0.150616 0.152049 Co\n0.558525 0.251862 0.935653 P\n0.248396 0.940478 0.563250 P\n0.943379 0.556133 0.249412 P\n0.036488 0.462252 0.751541 P\n0.750147 0.043361 0.444156 P\n0.455692 0.753092 0.056013 P\n0.306594 0.095918 0.543251 O\n0.093327 0.526477 0.319819 O\n0.538725 0.306346 0.092554 O\n0.748127 0.084408 0.924874 O\n0.397500 0.195956 0.965745 O\n0.581110 0.406038 0.748074 O\n0.093696 0.916301 0.750044 O\n0.415455 0.750726 0.572358 O\n0.990041 0.613988 0.828815 O\n0.744238 0.578367 0.392605 O\n0.052745 0.267469 0.902292 O\n0.810477 0.991813 0.605997 O\n0.195747 0.970084 0.400585 O\n0.920878 0.754236 0.104170 O\n0.232981 0.440470 0.606503 O\n0.980084 0.400421 0.181989 O\n0.597324 0.239654 0.427721 O\n0.907014 0.066948 0.254698 O\n0.426802 0.601024 0.247061 O\n0.606633 0.816860 0.039122 O\n0.261272 0.910326 0.067261 O\n0.506955 0.691212 0.894771 O\n0.885794 0.506855 0.673207 O\n0.684769 0.893267 0.460610 O\n",
"nsites": 40,
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"formula_full": "Li4 Mn5 Co1 P6 O24",
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{
"id": "mp-554775",
"created_at": "2022-09-04T14:48:07.373901Z",
"structure_string": "Ca4 Cu4 O8\n1.0\n3.202863 0.000000 0.000000\n0.000000 5.460271 0.000000\n0.000000 0.000000 11.135066\nCa Cu O\n4 4 8\ndirect\n0.504628 0.975557 0.862706 Ca\n0.495372 0.475557 0.637294 Ca\n0.504628 0.024443 0.137294 Ca\n0.495372 0.524443 0.362706 Ca\n0.007072 0.484987 0.878117 Cu\n0.992928 0.015013 0.378117 Cu\n0.992928 0.984987 0.621883 Cu\n0.007072 0.515013 0.121883 Cu\n0.999015 0.773299 0.245691 O\n0.015549 0.756494 0.993897 O\n0.000985 0.273299 0.254309 O\n0.999015 0.226701 0.754309 O\n0.000985 0.726701 0.745691 O\n0.984451 0.743506 0.493897 O\n0.015549 0.243506 0.006103 O\n0.984451 0.256494 0.506103 O\n",
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"formula_full": "Ca4 Cu4 O8",
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{
"id": "mp-1221012",
"created_at": "2022-09-04T14:48:07.375058Z",
"structure_string": "Na2 Gd2 Ti4 O12\n1.0\n5.381403 0.000000 0.000000\n0.000000 5.534026 0.000000\n0.000000 0.000000 7.666145\nNa Gd Ti O\n2 2 4 12\ndirect\n0.495521 0.721135 0.500000 Na\n0.995521 0.278865 0.000000 Na\n0.015442 0.188933 0.500000 Gd\n0.515442 0.811067 0.000000 Gd\n0.512158 0.262615 0.752544 Ti\n0.012158 0.737385 0.252544 Ti\n0.512158 0.262615 0.247456 Ti\n0.012158 0.737385 0.747456 Ti\n0.924317 0.771173 0.500000 O\n0.591499 0.270819 0.500000 O\n0.091499 0.729181 0.000000 O\n0.424317 0.228827 0.000000 O\n0.198684 0.452780 0.701565 O\n0.275768 0.966101 0.289066 O\n0.775768 0.033899 0.210934 O\n0.698684 0.547220 0.798435 O\n0.775768 0.033899 0.789066 O\n0.698684 0.547220 0.201565 O\n0.198684 0.452780 0.298435 O\n0.275768 0.966101 0.710934 O\n",
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{
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{
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},
{
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"created_at": "2022-09-04T14:48:07.382070Z",
"structure_string": "Hf6 N6 O3\n1.0\n1.628617 6.851198 0.000000\n-1.628617 6.851198 0.000000\n0.000000 1.483921 8.041024\nHf N O\n6 6 3\ndirect\n0.969742 0.969742 0.808931 Hf\n0.370796 0.370796 0.474647 Hf\n0.303857 0.303857 0.132276 Hf\n0.696143 0.696143 0.867724 Hf\n0.629204 0.629204 0.525353 Hf\n0.030258 0.030258 0.191069 Hf\n0.464842 0.464842 0.656649 N\n0.828229 0.828229 0.964331 N\n0.873380 0.873380 0.285452 N\n0.126620 0.126620 0.714548 N\n0.171771 0.171771 0.035669 N\n0.535158 0.535158 0.343351 N\n0.790171 0.790171 0.617413 O\n0.209829 0.209829 0.382587 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"chemical_system": "Hf-N-O",
"density": 11.13217667600778,
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"volume": 179.44313027129724,
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"formula_full": "Hf6 N6 O3",
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}
]
}