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{
"id": "mp-553927",
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{
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"created_at": "2022-09-04T14:41:13.218828Z",
"structure_string": "Ba6 Na2 Sb2 O12\n1.0\n5.038738 -5.199725 0.000000\n5.038738 5.199725 0.000000\n-0.327117 0.000000 7.233188\nBa Na Sb O\n6 2 2 12\ndirect\n0.250000 0.600511 0.899489 Ba\n0.899489 0.250000 0.600511 Ba\n0.600511 0.899489 0.250000 Ba\n0.399489 0.100511 0.750000 Ba\n0.750000 0.399489 0.100511 Ba\n0.100511 0.750000 0.399489 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.948226 0.080854 0.267164 O\n0.267164 0.948226 0.080854 O\n0.080854 0.267164 0.948226 O\n0.767164 0.580854 0.448226 O\n0.448226 0.767164 0.580854 O\n0.580854 0.448226 0.767164 O\n0.051774 0.919146 0.732836 O\n0.732836 0.051774 0.919146 O\n0.919146 0.732836 0.051774 O\n0.232836 0.419146 0.551774 O\n0.551774 0.232836 0.419146 O\n0.419146 0.551774 0.232836 O\n",
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{
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"structure_string": "Li1 Fe1 F4\n1.0\n3.248885 -3.439238 0.000000\n3.248885 3.439238 0.000000\n0.000000 0.000000 3.093017\nLi Fe F\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.792453 0.792453 0.000000 F\n0.689119 0.310881 0.500000 F\n0.207547 0.207547 0.000000 F\n0.310881 0.689119 0.500000 F\n",
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{
"id": "mp-1245078",
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"structure_string": "Fe32 O48\n1.0\n10.007101 -0.472256 -0.280677\n-0.525348 10.806259 -0.086182\n-0.297115 -0.086343 9.816363\nFe O\n32 48\ndirect\n0.414466 0.724723 0.875512 Fe\n0.565408 0.046801 0.687735 Fe\n0.697054 0.833386 0.819787 Fe\n0.920371 0.162859 0.464474 Fe\n0.487355 0.395892 0.226872 Fe\n0.426912 0.451452 0.518837 Fe\n0.464672 0.962085 0.037066 Fe\n0.631755 0.536343 0.021223 Fe\n0.086730 0.701904 0.484047 Fe\n0.177675 0.513418 0.686977 Fe\n0.877282 0.743347 0.224149 Fe\n0.323158 0.250220 0.719705 Fe\n0.691967 0.328464 0.704100 Fe\n0.167184 0.290220 0.344802 Fe\n0.260530 0.480807 0.981383 Fe\n0.227555 0.953367 0.734977 Fe\n0.918185 0.115795 0.761077 Fe\n0.683917 0.590224 0.702496 Fe\n0.416557 0.745997 0.559168 Fe\n0.171645 0.175458 0.954471 Fe\n0.604307 0.675398 0.325301 Fe\n0.045510 0.519368 0.221228 Fe\n0.288433 0.761621 0.225290 Fe\n0.608609 0.110271 0.328328 Fe\n0.762457 0.007606 0.051103 Fe\n0.986840 0.853895 0.971018 Fe\n0.813879 0.306092 0.169655 Fe\n0.910872 0.448783 0.499398 Fe\n0.143759 0.957015 0.389068 Fe\n0.319916 0.121547 0.201393 Fe\n0.929686 0.527703 0.924592 Fe\n0.789237 0.861951 0.558944 Fe\n0.744025 0.461566 0.582442 O\n0.896808 0.907401 0.135816 O\n0.513748 0.607351 0.609632 O\n0.723446 0.165553 0.750434 O\n0.006963 0.373307 0.341547 O\n0.785156 0.200819 0.329375 O\n0.369386 0.827734 0.726275 O\n0.384059 0.083985 0.715957 O\n0.199614 0.575851 0.137407 O\n0.014369 0.574620 0.609542 O\n0.480123 0.217201 0.260015 O\n0.598630 0.960486 0.904391 O\n0.141719 0.879257 0.884939 O\n0.927079 0.288927 0.599376 O\n0.501633 0.336016 0.658520 O\n0.246763 0.371372 0.598589 O\n0.136982 0.115023 0.759192 O\n0.985731 0.190040 0.930170 O\n0.738131 0.475227 0.854108 O\n0.611578 0.998024 0.172910 O\n0.300670 0.969750 0.292408 O\n0.925929 0.435318 0.087361 O\n0.887854 0.021149 0.580157 O\n0.088259 0.793925 0.302406 O\n0.658225 0.389456 0.132368 O\n0.810000 0.736309 0.699976 O\n0.328109 0.392902 0.347065 O\n0.575012 0.078047 0.502815 O\n0.936406 0.684866 0.024137 O\n0.391516 0.795828 0.048728 O\n0.821627 0.174542 0.047084 O\n0.287313 0.315373 0.897595 O\n0.603188 0.678178 0.876635 O\n0.139843 0.874662 0.561154 O\n0.855774 0.950689 0.870789 O\n0.449062 0.754974 0.366396 O\n0.096641 0.126741 0.406400 O\n0.084520 0.475249 0.858515 O\n0.184172 0.228294 0.158317 O\n0.768537 0.783895 0.387689 O\n0.327622 0.072518 0.015698 O\n0.941498 0.600024 0.349446 O\n0.252810 0.630123 0.528631 O\n0.618401 0.876113 0.641063 O\n0.446880 0.500109 0.069579 O\n0.317865 0.574621 0.824024 O\n0.695846 0.662540 0.159827 O\n0.561313 0.506051 0.373536 O\n",
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{
"id": "mp-1216252",
"created_at": "2022-09-04T14:41:13.244058Z",
"structure_string": "Y2 In3 Pb3\n1.0\n4.802002 0.000000 0.000000\n0.000000 4.813112 0.000000\n0.000000 0.000000 9.513121\nY In Pb\n2 3 3\ndirect\n0.000000 0.000000 0.249307 Y\n0.000000 0.000000 0.750693 Y\n0.500000 0.500000 0.252573 In\n0.500000 0.500000 0.747427 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.000000 0.000000 Pb\n",
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{
"id": "mp-1193816",
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"structure_string": "Hg6 Cl4 O20\n1.0\n2.592672 9.294246 0.000000\n-2.592672 9.294246 0.000000\n0.000000 0.697334 11.464616\nHg Cl O\n6 4 20\ndirect\n0.087513 0.051776 0.984981 Hg\n0.948224 0.912487 0.515019 Hg\n0.912487 0.948224 0.015019 Hg\n0.051776 0.087513 0.484981 Hg\n0.000000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.557490 0.698299 0.228960 Cl\n0.301701 0.442510 0.271040 Cl\n0.442510 0.301701 0.771040 Cl\n0.698299 0.557490 0.728960 Cl\n0.785481 0.846455 0.038090 O\n0.153545 0.214519 0.461910 O\n0.214519 0.153545 0.961910 O\n0.846455 0.785481 0.538090 O\n0.706490 0.693369 0.259387 O\n0.306631 0.293510 0.240613 O\n0.293510 0.306631 0.740613 O\n0.693369 0.706490 0.759387 O\n0.270895 0.976365 0.221143 O\n0.023635 0.729105 0.278857 O\n0.729105 0.023635 0.778857 O\n0.976365 0.270895 0.721143 O\n0.592447 0.556801 0.319411 O\n0.443199 0.407553 0.180589 O\n0.407553 0.443199 0.680589 O\n0.556801 0.592447 0.819411 O\n0.651824 0.572906 0.115789 O\n0.427094 0.348176 0.384211 O\n0.348176 0.427094 0.884211 O\n0.572906 0.651824 0.615789 O\n",
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{
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{
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{
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"elements": [
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"C",
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],
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"density": 3.0461852224563293,
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"formula_full": "Al8 C3 N4",
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{
"id": "mp-976812",
"created_at": "2022-09-04T14:41:13.229709Z",
"structure_string": "Pr4 Zn34\n1.0\n4.560196 -7.898491 0.000000\n4.560196 7.898491 0.000000\n0.000000 0.000000 8.897365\nPr Zn\n4 34\ndirect\n0.000000 0.000000 0.250000 Pr\n0.000000 0.000000 0.750000 Pr\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.162642 0.325284 0.979669 Zn\n0.837358 0.674716 0.479669 Zn\n0.674716 0.837358 0.979669 Zn\n0.162642 0.837358 0.979669 Zn\n0.837358 0.162642 0.479669 Zn\n0.325284 0.162642 0.479669 Zn\n0.837358 0.674716 0.020331 Zn\n0.837358 0.162642 0.020331 Zn\n0.325284 0.162642 0.020331 Zn\n0.674716 0.837358 0.520331 Zn\n0.162642 0.837358 0.520331 Zn\n0.162642 0.325284 0.520331 Zn\n0.329443 0.958904 0.250000 Zn\n0.670557 0.041096 0.750000 Zn\n0.041096 0.370539 0.250000 Zn\n0.629461 0.670557 0.250000 Zn\n0.370539 0.329443 0.750000 Zn\n0.958904 0.629461 0.750000 Zn\n0.370539 0.041096 0.750000 Zn\n0.670557 0.629461 0.750000 Zn\n0.958904 0.329443 0.750000 Zn\n0.041096 0.670557 0.250000 Zn\n0.329443 0.370539 0.250000 Zn\n0.629461 0.958904 0.250000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.333333 0.666667 0.103705 Zn\n0.666667 0.333333 0.603705 Zn\n0.666667 0.333333 0.896295 Zn\n0.333333 0.666667 0.396295 Zn\n",
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"elements": [
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"density": 7.221886122709537,
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"formula_full": "Pr4 Zn34",
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"updated_at": "2021-11-28T01:35:14.310000Z",
"spacegroup": 194
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{
"id": "mp-866080",
"created_at": "2022-09-04T14:41:13.230195Z",
"structure_string": "Mg1 Sc2 Tl1\n1.0\n0.000000 3.580453 3.580453\n3.580453 0.000000 3.580453\n3.580453 3.580453 0.000000\nMg Sc Tl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Tl\n",
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"density": 5.763033057070613,
"density_atomic": 0.0435728597346132,
"volume": 91.80026338327524,
"volume_molar": 13.820852697478932,
"formula_full": "Mg1 Sc2 Tl1",
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"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:17.001000Z",
"spacegroup": 225
},
{
"id": "mp-20716",
"created_at": "2022-09-04T14:41:13.232448Z",
"structure_string": "Pb2 Se2 O6\n1.0\n5.614867 0.000000 0.000000\n0.000000 4.598017 0.000000\n0.000000 1.960169 6.468391\nPb Se O\n2 2 6\ndirect\n0.250000 0.634169 0.695023 Pb\n0.750000 0.365831 0.304977 Pb\n0.750000 0.086599 0.836131 Se\n0.250000 0.913401 0.163869 Se\n0.013687 0.799692 0.336801 O\n0.513687 0.200308 0.663199 O\n0.986313 0.200308 0.663199 O\n0.486313 0.799692 0.336801 O\n0.250000 0.299735 0.119508 O\n0.750000 0.700265 0.880492 O\n",
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"volume": 166.99609289268605,
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"formula_full": "Pb2 Se2 O6",
"formula_reduced": "PbSeO3",
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"updated_at": "2021-11-28T01:35:18.565000Z",
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}
]
}