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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": "Li6 Sb2\n1.0\n2.345014 -4.061684 0.000000\n2.345014 4.061684 0.000000\n0.000000 0.000000 8.347243\nLi Sb\n6 2\ndirect\n0.333333 0.666667 0.912279 Li\n0.666667 0.333333 0.412279 Li\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.587721 Li\n0.666667 0.333333 0.087721 Li\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n",
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{
"id": "mp-795582",
"created_at": "2022-09-04T14:40:31.233903Z",
"structure_string": "Nb8 Re2 O8\n1.0\n5.128059 0.000000 0.000000\n1.347473 5.306571 0.000000\n1.562845 0.487783 8.655784\nNb Re O\n8 2 8\ndirect\n0.390146 0.864005 0.640248 Nb\n0.155747 0.177434 0.206815 Nb\n0.785699 0.303291 0.957975 Nb\n0.214301 0.696709 0.042025 Nb\n0.923587 0.259332 0.626226 Nb\n0.076413 0.740668 0.373774 Nb\n0.844253 0.822566 0.793185 Nb\n0.609854 0.135995 0.359752 Nb\n0.667984 0.686659 0.192055 Re\n0.332016 0.313341 0.807945 Re\n0.195036 0.089187 0.985051 O\n0.804964 0.910813 0.014949 O\n0.786736 0.940021 0.551069 O\n0.213264 0.059979 0.448931 O\n0.365947 0.468164 0.241866 O\n0.634053 0.531836 0.758134 O\n0.168623 0.575151 0.629971 O\n0.831377 0.424849 0.370029 O\n",
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{
"id": "mp-795584",
"created_at": "2022-09-04T14:43:22.283345Z",
"structure_string": "Rb4 Al4 S8 O80\n1.0\n11.358271 0.000000 0.000000\n0.000000 11.358271 0.000000\n0.000000 0.000000 11.358271\nRb Al S O\n4 4 8 80\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.196065 0.803935 0.303935 S\n0.803935 0.303935 0.196065 S\n0.303935 0.196065 0.803935 S\n0.696065 0.696065 0.696065 S\n0.803935 0.196065 0.696065 S\n0.196065 0.696065 0.803935 S\n0.696065 0.803935 0.196065 S\n0.303935 0.303935 0.303935 S\n0.274511 0.725489 0.225489 O\n0.725489 0.225489 0.274511 O\n0.225489 0.274511 0.725489 O\n0.774511 0.774511 0.774511 O\n0.725489 0.274511 0.774511 O\n0.274511 0.774511 0.725489 O\n0.774511 0.725489 0.274511 O\n0.225489 0.225489 0.225489 O\n0.075441 0.804747 0.255376 O\n0.924559 0.304747 0.244624 O\n0.424559 0.195253 0.755376 O\n0.575441 0.695253 0.744624 O\n0.255376 0.075441 0.804747 O\n0.244624 0.924559 0.304747 O\n0.755376 0.424559 0.195253 O\n0.744624 0.575441 0.695253 O\n0.804747 0.255376 0.075441 O\n0.304747 0.244624 0.924559 O\n0.195253 0.755376 0.424559 O\n0.695253 0.744624 0.575441 O\n0.924559 0.195253 0.744624 O\n0.075441 0.695253 0.755376 O\n0.575441 0.804747 0.244624 O\n0.424559 0.304747 0.255376 O\n0.744624 0.924559 0.195253 O\n0.755376 0.075441 0.695253 O\n0.244624 0.575441 0.804747 O\n0.255376 0.424559 0.304747 O\n0.195253 0.744624 0.924559 O\n0.695253 0.755376 0.075441 O\n0.804747 0.244624 0.575441 O\n0.304747 0.255376 0.424559 O\n0.218562 0.550093 0.156664 O\n0.781438 0.050093 0.343336 O\n0.281438 0.449907 0.656664 O\n0.718562 0.949907 0.843336 O\n0.156664 0.218562 0.550093 O\n0.343336 0.781438 0.050093 O\n0.656664 0.281438 0.449907 O\n0.843336 0.718562 0.949907 O\n0.550093 0.156664 0.218562 O\n0.050093 0.343336 0.781438 O\n0.449907 0.656664 0.281438 O\n0.949907 0.843336 0.718562 O\n0.781438 0.449907 0.843336 O\n0.218562 0.949907 0.656664 O\n0.718562 0.550093 0.343336 O\n0.281438 0.050093 0.156664 O\n0.843336 0.781438 0.449907 O\n0.656664 0.218562 0.949907 O\n0.343336 0.718562 0.550093 O\n0.156664 0.281438 0.050093 O\n0.449907 0.843336 0.781438 O\n0.949907 0.656664 0.218562 O\n0.550093 0.343336 0.718562 O\n0.050093 0.156664 0.281438 O\n0.337952 0.511038 0.025131 O\n0.662048 0.011038 0.474869 O\n0.162048 0.488962 0.525131 O\n0.837952 0.988962 0.974869 O\n0.025131 0.337952 0.511038 O\n0.474869 0.662048 0.011038 O\n0.525131 0.162048 0.488962 O\n0.974869 0.837952 0.988962 O\n0.511038 0.025131 0.337952 O\n0.011038 0.474869 0.662048 O\n0.488962 0.525131 0.162048 O\n0.988962 0.974869 0.837952 O\n0.662048 0.488962 0.974869 O\n0.337952 0.988962 0.525131 O\n0.837952 0.511038 0.474869 O\n0.162048 0.011038 0.025131 O\n0.974869 0.662048 0.488962 O\n0.525131 0.337952 0.988962 O\n0.474869 0.837952 0.511038 O\n0.025131 0.162048 0.011038 O\n0.488962 0.974869 0.662048 O\n0.988962 0.525131 0.337952 O\n0.511038 0.474869 0.837952 O\n0.011038 0.025131 0.162048 O\n",
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{
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{
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},
{
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"created_at": "2022-09-04T14:46:19.892255Z",
"structure_string": "Ca2 Cr1 O8\n1.0\n3.826366 4.253361 0.000000\n-3.826366 4.253361 0.000000\n0.000000 0.953969 4.763896\nCa Cr O\n2 1 8\ndirect\n0.439106 0.945638 0.919049 Ca\n0.945638 0.439106 0.919049 Ca\n0.837589 0.837589 0.312362 Cr\n0.748295 0.107175 0.171476 O\n0.107175 0.748296 0.171476 O\n0.812476 0.812476 0.662844 O\n0.658345 0.658345 0.222932 O\n0.199146 0.199146 0.287452 O\n0.539459 0.364026 0.780290 O\n0.364026 0.539459 0.780290 O\n0.168145 0.168145 0.568278 O\n",
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"elements": [
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],
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"density": 2.785847886344808,
"density_atomic": 0.07093844496808566,
"volume": 155.06401366633798,
"volume_molar": 8.489248337356829,
"formula_full": "Ca2 Cr1 O8",
"formula_reduced": "Ca2CrO8",
"formula_anonymous": "AB2C8",
"energy": -71.00842311000001,
"energy_per_atom": -6.455311191818183,
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{
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"created_at": "2022-09-04T14:48:00.236392Z",
"structure_string": "Rb2 Be4 Pt3\n1.0\n0.000000 5.092318 6.449121\n3.278163 0.000000 6.449121\n3.278163 5.092318 0.000000\nRb Be Pt\n2 4 3\ndirect\n0.348684 0.348684 0.651316 Rb\n0.651316 0.651316 0.348684 Rb\n0.077971 0.723624 0.276376 Be\n0.922029 0.276376 0.723624 Be\n0.276376 0.922029 0.077971 Be\n0.723624 0.077971 0.922029 Be\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n",
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],
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"density": 6.10980386872789,
"density_atomic": 0.041799003483173336,
"volume": 215.3161379462803,
"volume_molar": 14.407378784578635,
"formula_full": "Rb2 Be4 Pt3",
"formula_reduced": "Rb2Be4Pt3",
"formula_anonymous": "A2B3C4",
"energy": -33.8675422,
"energy_per_atom": -3.7630602444444445,
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},
{
"id": "mp-795689",
"created_at": "2022-09-04T14:40:17.978810Z",
"structure_string": "Pb2 W2 O8\n1.0\n5.133550 0.000000 0.000000\n-0.635635 5.937338 0.000000\n-2.248958 -2.968669 5.876858\nPb W O\n2 2 8\ndirect\n0.387508 0.137086 0.729293 Pb\n0.616801 0.866379 0.270707 Pb\n0.846982 0.596097 0.810453 W\n0.158642 0.408073 0.187676 W\n0.728751 0.551097 0.603739 O\n0.996867 0.675515 0.068626 O\n0.006404 0.327023 0.928730 O\n0.171823 0.848584 0.603942 O\n0.566198 0.744734 0.929645 O\n0.275765 0.452526 0.396058 O\n0.833614 0.155678 0.394292 O\n0.436469 0.257216 0.069177 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-Pb-W",
"density": 8.436680657675113,
"density_atomic": 0.06699254543173577,
"volume": 179.1244073898907,
"volume_molar": 8.989269957112551,
"formula_full": "Pb2 W2 O8",
"formula_reduced": "PbWO4",
"formula_anonymous": "ABC4",
"energy": -32.41786388,
"energy_per_atom": -2.7014886566666667,
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"updated_at": "2021-11-28T01:35:01.962000Z",
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]
}