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{
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{
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{
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{
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{
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"structure_string": "K2 Na14 V16 O40\n1.0\n5.614015 14.663466 0.000000\n-5.614015 14.663466 0.000000\n0.000000 0.042989 5.463661\nK Na V O\n2 14 16 40\ndirect\n0.932592 0.202452 0.502183 K\n0.202452 0.932592 0.002183 K\n0.931980 0.710668 0.000919 Na\n0.433615 0.709654 0.501668 Na\n0.432283 0.210480 0.001386 Na\n0.566363 0.289567 0.000511 Na\n0.568904 0.789768 0.499570 Na\n0.067357 0.786991 0.001442 Na\n0.068722 0.290768 0.500444 Na\n0.709654 0.433615 0.001668 Na\n0.710668 0.931980 0.500919 Na\n0.210480 0.432283 0.501386 Na\n0.786991 0.067357 0.501442 Na\n0.789768 0.568904 0.999570 Na\n0.289567 0.566363 0.500511 Na\n0.290768 0.068722 0.000444 Na\n0.003819 0.252262 0.993197 V\n0.002037 0.747124 0.489724 V\n0.504960 0.747762 0.991850 V\n0.501579 0.248454 0.489965 V\n0.747762 0.504960 0.491850 V\n0.747124 0.002037 0.989724 V\n0.252262 0.003819 0.493197 V\n0.248454 0.501579 0.989965 V\n0.903961 0.090188 0.033736 V\n0.910202 0.590271 0.542540 V\n0.412932 0.585798 0.043512 V\n0.412946 0.089023 0.543674 V\n0.585798 0.412932 0.543512 V\n0.590271 0.910202 0.042540 V\n0.090188 0.903961 0.533736 V\n0.089023 0.412946 0.043674 V\n0.870702 0.889531 0.216513 O\n0.870340 0.393265 0.721583 O\n0.371496 0.389178 0.217744 O\n0.375313 0.888689 0.717967 O\n0.614064 0.628240 0.746324 O\n0.612052 0.126592 0.248270 O\n0.117674 0.130879 0.755582 O\n0.112111 0.625325 0.247018 O\n0.889531 0.870702 0.716513 O\n0.888689 0.375313 0.217967 O\n0.389178 0.371496 0.717744 O\n0.393265 0.870340 0.221583 O\n0.628240 0.614064 0.246324 O\n0.625325 0.112111 0.747018 O\n0.130879 0.117674 0.255582 O\n0.126592 0.612052 0.748270 O\n0.906090 0.201843 0.992664 O\n0.900667 0.707900 0.475700 O\n0.414027 0.695936 0.977690 O\n0.401097 0.208213 0.476241 O\n0.600042 0.291848 0.474964 O\n0.601962 0.791119 0.975061 O\n0.105634 0.782509 0.470076 O\n0.100381 0.294156 0.976906 O\n0.695936 0.414027 0.477690 O\n0.707900 0.900667 0.975700 O\n0.201843 0.906090 0.492664 O\n0.208213 0.401097 0.976241 O\n0.782509 0.105634 0.970076 O\n0.791119 0.601962 0.475061 O\n0.291848 0.600042 0.974964 O\n0.294156 0.100381 0.476906 O\n0.942038 0.043438 0.363839 O\n0.940605 0.560045 0.883269 O\n0.436799 0.560799 0.385778 O\n0.441711 0.058853 0.884255 O\n0.560799 0.436799 0.885778 O\n0.560045 0.940605 0.383269 O\n0.043438 0.942038 0.863839 O\n0.058853 0.441711 0.384255 O\n",
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{
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{
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},
{
"id": "mp-1233266",
"created_at": "2022-09-04T14:40:57.949760Z",
"structure_string": "Mg1 Mn8 O13 F3\n1.0\n5.050551 0.416916 -5.241537\n0.350770 5.772891 -0.150005\n4.513632 0.148115 4.754834\nMg Mn O F\n1 8 13 3\ndirect\n0.609144 0.389074 0.389191 Mg\n0.319059 0.312056 0.088181 Mn\n0.130565 0.813883 0.358022 Mn\n0.846196 0.132580 0.104887 Mn\n0.374106 0.131718 0.647899 Mn\n0.134143 0.848850 0.865639 Mn\n0.619363 0.874915 0.373318 Mn\n0.607091 0.634701 0.885478 Mn\n0.926682 0.417596 0.658292 Mn\n0.122450 0.055488 0.104753 O\n0.167702 0.606257 0.074408 O\n0.575927 0.645211 0.174700 O\n0.100661 0.671335 0.627796 O\n0.363935 0.909308 0.435525 O\n0.110706 0.140972 0.686697 O\n0.581228 0.142418 0.176054 O\n0.392978 0.886621 0.849599 O\n0.623194 0.101062 0.580655 O\n0.869001 0.881665 0.307308 O\n0.414491 0.367997 0.831423 O\n0.680000 0.614875 0.594338 O\n0.824495 0.400755 0.920801 O\n0.330759 0.374573 0.408204 F\n0.891119 0.354473 0.362732 F\n0.865008 0.874948 0.884099 F\n",
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"formula_full": "Mg1 Mn8 O13 F3",
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{
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"structure_string": "Zn2 Cr2 Si2 O10\n1.0\n3.586119 0.019896 -4.067935\n3.300126 -6.263082 0.005765\n0.094794 0.049321 -8.132494\nZn Cr Si O\n2 2 2 10\ndirect\n0.401584 0.239704 0.729738 Zn\n0.602736 0.727974 0.258304 Zn\n0.497752 0.486902 0.997264 Cr\n0.499932 0.986328 0.994587 Cr\n0.542413 0.229722 0.320331 Si\n0.453943 0.741616 0.672111 Si\n0.519157 0.039667 0.225280 O\n0.662613 0.387201 0.147174 O\n0.479887 0.932035 0.764397 O\n0.329620 0.587113 0.849174 O\n0.891617 0.606176 0.340421 O\n0.121942 0.835171 0.680196 O\n0.106581 0.361990 0.652989 O\n0.877865 0.134383 0.309491 O\n0.490194 0.737426 0.075489 O\n0.508896 0.233721 0.915070 O\n",
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"elements": [
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"chemical_system": "Cr-O-Si-Zn",
"density": 4.157738651435335,
"density_atomic": 0.08883322155502628,
"volume": 180.11279699103406,
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"formula_full": "Zn2 Cr2 Si2 O10",
"formula_reduced": "ZnCrSiO5",
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"energy_uncorrected": -109.34195611,
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"updated_at": "2021-11-28T01:34:57.556000Z",
"spacegroup": 2
},
{
"id": "mp-1182818",
"created_at": "2022-09-04T14:40:56.358791Z",
"structure_string": "Bi8 W4 O24\n1.0\n15.670267 0.000000 0.000000\n0.000000 10.464794 0.000000\n0.000000 0.000000 3.690154\nBi W O\n8 4 24\ndirect\n0.896067 0.366205 0.010512 Bi\n0.103933 0.866205 0.989488 Bi\n0.603933 0.866205 0.010512 Bi\n0.176114 0.461034 0.976659 Bi\n0.396067 0.366205 0.989488 Bi\n0.676114 0.461034 0.023341 Bi\n0.323886 0.961034 0.976659 Bi\n0.823886 0.961034 0.023341 Bi\n0.945309 0.674714 0.516429 W\n0.445309 0.674714 0.483571 W\n0.554691 0.174714 0.516429 W\n0.054691 0.174714 0.483571 W\n0.606943 0.342571 0.529598 O\n0.531371 0.107363 0.014970 O\n0.766810 0.318557 0.033770 O\n0.106943 0.342571 0.470402 O\n0.233189 0.818557 0.966230 O\n0.249760 0.053032 0.472137 O\n0.393057 0.842571 0.470402 O\n0.750240 0.553032 0.527863 O\n0.570063 0.745702 0.506739 O\n0.656306 0.029522 0.530854 O\n0.070063 0.745702 0.493261 O\n0.468629 0.607363 0.985030 O\n0.156306 0.029522 0.469146 O\n0.250240 0.553032 0.472137 O\n0.893057 0.842571 0.529598 O\n0.343694 0.529522 0.469146 O\n0.031371 0.107363 0.985030 O\n0.266811 0.318557 0.966230 O\n0.843694 0.529522 0.530854 O\n0.968629 0.607363 0.014970 O\n0.749760 0.053032 0.527863 O\n0.929937 0.245702 0.506739 O\n0.733190 0.818557 0.033770 O\n0.429937 0.245702 0.493261 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Bi-O-W",
"density": 7.659258733839578,
"density_atomic": 0.0594909535400014,
"volume": 605.1340221970689,
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"formula_full": "Bi8 W4 O24",
"formula_reduced": "Bi2WO6",
"formula_anonymous": "AB2C6",
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"energy_uncorrected": -217.5657279,
"band_gap": 0.5579999999999998,
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"updated_at": "2021-11-28T01:35:00.659000Z",
"spacegroup": 29
}
]
}