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{
"id": "mp-754868",
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"structure_string": "Li8 Fe4 O8\n1.0\n-3.129725 -0.011842 0.006964\n-0.032523 -5.553139 5.187129\n0.009858 5.693866 5.328129\nLi Fe O\n8 4 8\ndirect\n0.999810 0.648814 0.983400 Li\n0.501188 0.401393 0.233627 Li\n0.500188 0.899915 0.735000 Li\n0.001614 0.153244 0.485275 Li\n0.500294 0.601185 0.766598 Li\n0.999866 0.350089 0.015003 Li\n0.998889 0.848605 0.516373 Li\n0.498479 0.096753 0.264729 Li\n0.000238 0.500425 0.499768 Fe\n0.499826 0.749565 0.250219 Fe\n0.500136 0.249784 0.750365 Fe\n0.999938 0.000233 0.999639 Fe\n0.005763 0.451254 0.792387 O\n0.504818 0.202119 0.042302 O\n0.501359 0.698322 0.542400 O\n0.000766 0.948668 0.291833 O\n0.494364 0.798745 0.957616 O\n0.998715 0.551675 0.207599 O\n0.995207 0.047883 0.707701 O\n0.499336 0.301331 0.458168 O\n",
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{
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"formula_full": "Na1 Ce1 S2",
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},
{
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"structure_string": "Sr2 Hg1 Ge1\n1.0\n0.000000 3.939872 3.939872\n3.939872 0.000000 3.939872\n3.939872 3.939872 0.000000\nSr Hg Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ge-Hg-Sr",
"density": 6.088441826213512,
"density_atomic": 0.03270270359150001,
"volume": 122.31404626251354,
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"formula_full": "Sr2 Hg1 Ge1",
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"spacegroup": 225
},
{
"id": "mp-1233010",
"created_at": "2022-09-04T14:48:29.207198Z",
"structure_string": "Rb2 Li1 Nd2 W4 O16\n1.0\n7.056816 0.083200 3.605016\n-1.707668 6.847587 3.605016\n0.121114 0.156925 7.616771\nRb Li Nd W O\n2 1 2 4 16\ndirect\n0.793602 0.206398 0.750000 Rb\n0.210299 0.789701 0.250000 Rb\n0.506465 0.493535 0.750000 Li\n0.221791 0.778209 0.750000 Nd\n0.771767 0.228233 0.250000 Nd\n0.694028 0.711095 0.798722 W\n0.704869 0.694603 0.290551 W\n0.305397 0.295131 0.209449 W\n0.288905 0.305972 0.701278 W\n0.585816 0.378364 0.473027 O\n0.231318 0.039982 0.809021 O\n0.059002 0.364609 0.865273 O\n0.364513 0.064040 0.366932 O\n0.756486 0.643500 0.546764 O\n0.356500 0.243514 0.953236 O\n0.635391 0.940998 0.634727 O\n0.414060 0.622254 0.539176 O\n0.041547 0.236490 0.311309 O\n0.763510 0.958453 0.188691 O\n0.377746 0.585940 0.960824 O\n0.935960 0.635487 0.133068 O\n0.250555 0.367847 0.439575 O\n0.632153 0.749445 0.060425 O\n0.960018 0.768682 0.690979 O\n0.621636 0.414184 0.026973 O\n",
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"formula_full": "Rb2 Li1 Nd2 W4 O16",
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"energy": -208.20962289,
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"spacegroup": 5
},
{
"id": "mp-1522211",
"created_at": "2022-09-04T14:48:29.645891Z",
"structure_string": "Na1 Pr1 Mn1 W1 O6\n1.0\n-0.000000 -4.032044 -4.032044\n4.032044 0.000000 -4.032044\n4.032044 -4.032044 0.000000\nNa Pr Mn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n-0.000000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.739722 0.260278 0.260278 O\n0.260278 0.739722 0.739722 O\n0.739722 0.260278 0.739722 O\n0.260278 0.739722 0.260278 O\n0.739722 0.739722 0.260278 O\n0.260278 0.260278 0.739722 O\n",
"nsites": 10,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Na-O-Pr-W",
"density": 6.316233533516602,
"density_atomic": 0.07627710755234514,
"volume": 131.10093343717188,
"volume_molar": 7.895082749260396,
"formula_full": "Na1 Pr1 Mn1 W1 O6",
"formula_reduced": "NaPrMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.84405059,
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"updated_at": "2021-11-28T01:39:52.585000Z",
"spacegroup": 216
},
{
"id": "mp-1172462",
"created_at": "2022-09-04T14:48:30.481406Z",
"structure_string": "Cr8 Si12 O48\n1.0\n-5.806157 5.806157 5.806157\n5.806157 -5.806157 5.806157\n5.806157 5.806157 -5.806157\nCr Si O\n8 12 48\ndirect\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.584976 0.899011 0.392303 O\n0.392303 0.584976 0.899011 O\n0.307327 0.314034 0.915024 O\n0.493292 0.600989 0.185966 O\n0.314034 0.899011 0.006708 O\n0.107697 0.006708 0.192673 O\n0.392303 0.307327 0.493292 O\n0.899011 0.392303 0.584976 O\n0.185966 0.192673 0.584976 O\n0.493292 0.392303 0.307327 O\n0.899011 0.006708 0.314034 O\n0.600989 0.915024 0.107697 O\n0.915024 0.107697 0.600989 O\n0.307327 0.493292 0.392303 O\n0.584976 0.185966 0.192673 O\n0.192673 0.584976 0.185966 O\n0.006708 0.314034 0.899011 O\n0.915024 0.307327 0.314034 O\n0.006708 0.192673 0.107697 O\n0.814034 0.807327 0.415024 O\n0.185966 0.493292 0.600989 O\n0.600989 0.185966 0.493292 O\n0.192673 0.107697 0.006708 O\n0.107697 0.600989 0.915024 O\n0.415024 0.100989 0.607697 O\n0.607697 0.415024 0.100989 O\n0.692673 0.685966 0.084976 O\n0.506708 0.399011 0.814034 O\n0.685966 0.100989 0.993292 O\n0.892303 0.993292 0.807327 O\n0.607697 0.692673 0.506708 O\n0.100989 0.607697 0.415024 O\n0.892303 0.399011 0.084976 O\n0.807327 0.892303 0.993292 O\n0.399011 0.814034 0.506708 O\n0.685966 0.084976 0.692673 O\n0.814034 0.506708 0.399011 O\n0.993292 0.807327 0.892303 O\n0.084976 0.692673 0.685966 O\n0.993292 0.685966 0.100989 O\n0.807327 0.415024 0.814034 O\n0.415024 0.814034 0.807327 O\n0.692673 0.506708 0.607697 O\n0.084976 0.892303 0.399011 O\n0.399011 0.084976 0.892303 O\n0.100989 0.993292 0.685966 O\n0.506708 0.607697 0.692673 O\n0.314034 0.915024 0.307327 O\n",
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"formula_full": "Cr8 Si12 O48",
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"energy": -520.86918778,
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{
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"created_at": "2022-09-04T14:48:30.041238Z",
"structure_string": "Cr4 P8 O24\n1.0\n-1.646608 0.000634 4.737321\n5.123321 4.642857 0.011928\n-8.605204 9.290790 -4.760498\nCr P O\n4 8 24\ndirect\n0.693673 0.887223 0.943679 Cr\n0.806428 0.112878 0.556328 Cr\n0.193655 0.887288 0.443581 Cr\n0.306385 0.112737 0.056433 Cr\n0.162894 0.376342 0.401360 P\n0.662922 0.376336 0.901408 P\n0.573420 0.197152 0.311818 P\n0.073398 0.197105 0.811830 P\n0.926572 0.802839 0.188180 P\n0.426593 0.802883 0.688171 P\n0.337101 0.623656 0.098640 P\n0.837072 0.623659 0.598589 P\n0.131405 0.206484 0.473429 O\n0.631479 0.206534 0.973463 O\n0.554674 0.053009 0.396705 O\n0.054667 0.053039 0.896713 O\n0.945324 0.946984 0.103292 O\n0.445318 0.946950 0.603288 O\n0.368578 0.793513 0.026571 O\n0.868515 0.793458 0.526535 O\n0.255038 0.586023 0.441665 O\n0.755020 0.585987 0.941713 O\n0.520527 0.116594 0.207023 O\n0.020526 0.116599 0.707036 O\n0.979465 0.883396 0.292974 O\n0.479466 0.883388 0.792965 O\n0.244954 0.413977 0.058332 O\n0.744970 0.414007 0.558286 O\n0.872951 0.351934 0.329482 O\n0.372954 0.351876 0.829510 O\n0.367493 0.341061 0.324029 O\n0.867499 0.341026 0.824063 O\n0.132496 0.658928 0.175968 O\n0.632491 0.658963 0.675935 O\n0.627041 0.648058 0.170517 O\n0.127037 0.648112 0.670488 O\n",
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{
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"structure_string": "Nb6 N4 Cl14 O10\n1.0\n4.518741 8.563436 0.000000\n-4.518741 8.563436 0.000000\n0.000000 4.120065 10.592800\nNb N Cl O\n6 4 14 10\ndirect\n0.217949 0.791971 0.521361 Nb\n0.208029 0.782051 0.978639 Nb\n0.782051 0.208029 0.478639 Nb\n0.791971 0.217949 0.021361 Nb\n0.467906 0.532094 0.250000 Nb\n0.532094 0.467906 0.750000 Nb\n0.753577 0.842540 0.854833 N\n0.157460 0.246423 0.645167 N\n0.246423 0.157460 0.145167 N\n0.842540 0.753577 0.354833 N\n0.061209 0.643666 0.635478 Cl\n0.356334 0.938791 0.864522 Cl\n0.938791 0.356334 0.364522 Cl\n0.643666 0.061209 0.135478 Cl\n0.359996 0.944022 0.464236 Cl\n0.055978 0.640004 0.035764 Cl\n0.640004 0.055978 0.535764 Cl\n0.944022 0.359996 0.964236 Cl\n0.281429 0.423332 0.331492 Cl\n0.576668 0.718571 0.168508 Cl\n0.718571 0.576668 0.668508 Cl\n0.423332 0.281429 0.831492 Cl\n0.090530 0.909470 0.750000 Cl\n0.909470 0.090530 0.250000 Cl\n0.290588 0.711340 0.377696 O\n0.288660 0.709412 0.122304 O\n0.709412 0.288660 0.622304 O\n0.711340 0.290588 0.877696 O\n0.396563 0.606201 0.625166 O\n0.393799 0.603437 0.874834 O\n0.603437 0.393799 0.374834 O\n0.606201 0.396563 0.125166 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"band_gap": 0.0163000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9501011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.461000Z",
"spacegroup": 1
}
]
}