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{
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{
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"structure_string": "Na8 Li8 Co8 P8 O32 F8\n1.0\n6.352304 0.000000 0.000000\n0.000000 11.023381 0.000000\n0.000000 0.000000 11.457478\nNa Li Co P O F\n8 8 8 8 32 8\ndirect\n0.007996 0.223290 0.653384 Na\n0.492004 0.723290 0.846616 Na\n0.507996 0.776710 0.346616 Na\n0.992004 0.276710 0.153384 Na\n0.992004 0.776710 0.346616 Na\n0.507996 0.276710 0.153384 Na\n0.492004 0.223290 0.653384 Na\n0.007996 0.723290 0.846616 Na\n0.250000 0.273789 0.409655 Li\n0.250000 0.773789 0.090345 Li\n0.750000 0.726211 0.590345 Li\n0.750000 0.226211 0.909655 Li\n0.250000 0.949300 0.731807 Li\n0.250000 0.449300 0.768193 Li\n0.750000 0.050700 0.268193 Li\n0.750000 0.550700 0.231807 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250000 0.041874 0.257428 P\n0.250000 0.541874 0.242572 P\n0.750000 0.958126 0.742572 P\n0.750000 0.458126 0.757428 P\n0.250000 0.246718 0.921550 P\n0.250000 0.746718 0.578450 P\n0.750000 0.753282 0.078450 P\n0.750000 0.253282 0.421550 P\n0.048128 0.180339 0.964502 O\n0.451872 0.680339 0.535498 O\n0.548128 0.819661 0.035498 O\n0.951872 0.319661 0.464502 O\n0.951872 0.819661 0.035498 O\n0.548128 0.319661 0.464502 O\n0.451872 0.180339 0.964502 O\n0.048128 0.680339 0.535498 O\n0.250000 0.266095 0.790026 O\n0.250000 0.766095 0.709974 O\n0.750000 0.733905 0.209974 O\n0.750000 0.233905 0.290026 O\n0.250000 0.181588 0.258286 O\n0.250000 0.681588 0.241714 O\n0.750000 0.818412 0.741714 O\n0.750000 0.318412 0.758286 O\n0.250000 0.375370 0.983892 O\n0.250000 0.875370 0.516108 O\n0.750000 0.624630 0.016108 O\n0.750000 0.124630 0.483892 O\n0.250000 0.491915 0.371192 O\n0.250000 0.991915 0.128808 O\n0.750000 0.508085 0.628808 O\n0.750000 0.008085 0.871192 O\n0.547412 0.007427 0.680065 O\n0.952588 0.507427 0.819935 O\n0.047412 0.992573 0.319935 O\n0.452588 0.492573 0.180065 O\n0.452588 0.992573 0.319935 O\n0.047412 0.492573 0.180065 O\n0.952588 0.007427 0.680065 O\n0.547412 0.507427 0.819935 O\n0.250000 0.127803 0.526819 F\n0.250000 0.627803 0.973181 F\n0.750000 0.872197 0.473181 F\n0.750000 0.372197 0.026819 F\n0.250000 0.441048 0.606043 F\n0.250000 0.941048 0.893957 F\n0.750000 0.558952 0.393957 F\n0.750000 0.058952 0.106043 F\n",
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{
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"id": "mp-19461",
"created_at": "2022-09-04T14:44:06.833914Z",
"structure_string": "Na10 Nd2 W8 O32\n1.0\n-5.893319 5.893319 5.775621\n5.893319 -5.893319 5.775621\n5.893319 5.893319 -5.775621\nNa Nd W O\n10 2 8 32\ndirect\n0.237998 0.653881 0.826053 Na\n0.661945 0.987998 0.084117 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.588055 0.762002 0.415883 Na\n0.012002 0.096119 0.673947 Na\n0.422172 0.338055 0.326053 Na\n0.346119 0.172172 0.584117 Na\n0.903881 0.577828 0.915883 Na\n0.827828 0.411945 0.173947 Na\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.889120 0.667241 0.587035 W\n0.917241 0.830207 0.278121 W\n0.552085 0.639120 0.721879 W\n0.080207 0.302085 0.412965 W\n0.360880 0.082759 0.912965 W\n0.332759 0.919793 0.221879 W\n0.697915 0.110880 0.778121 W\n0.169793 0.447915 0.087035 W\n0.380978 0.502367 0.176169 O\n0.752367 0.076198 0.621389 O\n0.454809 0.130978 0.378611 O\n0.326198 0.204809 0.823831 O\n0.869022 0.247633 0.323831 O\n0.497633 0.673802 0.878611 O\n0.795191 0.619022 0.121389 O\n0.923802 0.545191 0.676169 O\n0.103253 0.504959 0.235471 O\n0.754959 0.019487 0.901706 O\n0.117782 0.853253 0.098294 O\n0.269487 0.867782 0.764529 O\n0.146747 0.245041 0.264529 O\n0.495041 0.730513 0.598294 O\n0.132218 0.896747 0.401706 O\n0.980513 0.882218 0.735471 O\n0.142837 0.542764 0.966153 O\n0.792764 0.326612 0.899928 O\n0.426684 0.892837 0.100072 O\n0.576612 0.176684 0.033847 O\n0.966954 0.643228 0.446282 O\n0.893228 0.946946 0.176275 O\n0.770671 0.716954 0.823725 O\n0.196946 0.520671 0.553718 O\n0.283046 0.106772 0.053718 O\n0.356772 0.803054 0.323725 O\n0.479329 0.033046 0.676275 O\n0.053054 0.229329 0.946282 O\n0.673388 0.573316 0.466153 O\n0.823316 0.857163 0.399928 O\n0.457236 0.423388 0.600072 O\n0.107163 0.207236 0.533847 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"Nd",
"W",
"O"
],
"chemical_system": "Na-Nd-O-W",
"density": 5.176050873041114,
"density_atomic": 0.06480742502583388,
"volume": 802.3771964288272,
"volume_molar": 9.292362345208781,
"formula_full": "Na10 Nd2 W8 O32",
"formula_reduced": "Na5Nd(WO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -409.5492489,
"energy_per_atom": -7.875947094230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.0612489,
"band_gap": 4.7864,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.370000Z",
"spacegroup": 88
}
]
}