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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": "Ba2 O12\n1.0\n3.171607 4.718920 0.000000\n-3.171607 4.718920 0.000000\n0.000000 0.371851 8.037776\nBa O\n2 12\ndirect\n0.227032 0.772968 0.750000 Ba\n0.772968 0.227032 0.250000 Ba\n0.789925 0.880127 0.534611 O\n0.119873 0.210075 0.965389 O\n0.210075 0.119873 0.465389 O\n0.880127 0.789925 0.034611 O\n0.661640 0.949497 0.672472 O\n0.050503 0.338360 0.827528 O\n0.338360 0.050503 0.327528 O\n0.949497 0.661640 0.172472 O\n0.605508 0.481843 0.542493 O\n0.518158 0.394492 0.957507 O\n0.394492 0.518158 0.457507 O\n0.481842 0.605508 0.042493 O\n",
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"elements": [
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],
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"density": 3.2206943573576816,
"density_atomic": 0.05818890149960893,
"volume": 240.59570878982979,
"volume_molar": 10.349294461316603,
"formula_full": "Ba2 O12",
"formula_reduced": "BaO6",
"formula_anonymous": "AB6",
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"updated_at": "2021-11-28T01:36:38.503000Z",
"spacegroup": 15
},
{
"id": "mp-1233363",
"created_at": "2022-09-04T14:44:23.463240Z",
"structure_string": "K2 Sm2 Mg1 Mo4 O16\n1.0\n-4.308210 -5.473182 3.499621\n4.278107 -5.446799 -3.486850\n4.146316 5.470909 4.092566\nK Sm Mg Mo O\n2 2 1 4 16\ndirect\n0.359762 0.114041 0.247593 K\n0.544456 0.795386 0.746602 K\n0.017872 0.767902 0.245893 Sm\n0.987130 0.242875 0.747781 Sm\n0.626322 0.378225 0.245850 Mg\n0.998554 0.305707 0.276969 Mo\n0.015567 0.703207 0.715698 Mo\n0.523053 0.721784 0.216531 Mo\n0.480644 0.298694 0.777290 Mo\n0.676426 0.220550 0.025836 O\n0.308879 0.749899 0.930927 O\n0.688904 0.649261 0.467086 O\n0.311668 0.378162 0.563093 O\n0.750514 0.941275 0.365346 O\n0.256854 0.073459 0.625964 O\n0.068496 0.388797 0.130185 O\n0.942892 0.626535 0.865300 O\n0.046340 0.630831 0.467660 O\n0.897744 0.361715 0.492274 O\n0.656818 0.579671 0.026599 O\n0.362940 0.403287 0.999783 O\n0.976706 0.039884 0.187799 O\n0.036866 0.965344 0.813222 O\n0.346408 0.787455 0.304615 O\n0.644970 0.224269 0.680771 O\n",
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"density_atomic": 0.07147913472605902,
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"formula_full": "K2 Sm2 Mg1 Mo4 O16",
"formula_reduced": "K2Sm2Mg(MoO4)4",
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"updated_at": "2021-11-28T01:36:35.781000Z",
"spacegroup": 5
},
{
"id": "mp-776438",
"created_at": "2022-09-04T14:44:23.930483Z",
"structure_string": "Li4 V2 F12\n1.0\n6.394429 0.000000 0.000000\n0.000000 6.394429 0.000000\n0.000000 0.000000 6.055612\nLi V F\n4 2 12\ndirect\n0.000000 0.500000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.000000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.969614 0.698292 0.000000 F\n0.801708 0.530386 0.500000 F\n0.500000 0.500000 0.795702 F\n0.500000 0.500000 0.204298 F\n0.301708 0.969614 0.000000 F\n0.469614 0.801708 0.500000 F\n0.698292 0.030386 0.000000 F\n0.530386 0.198292 0.500000 F\n0.000000 0.000000 0.295702 F\n0.000000 0.000000 0.704298 F\n0.030386 0.301708 0.000000 F\n0.198292 0.469614 0.500000 F\n",
"nsites": 18,
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"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.3983846452042465,
"density_atomic": 0.07269606862646613,
"volume": 247.6062370372367,
"volume_molar": 8.283997847178693,
"formula_full": "Li4 V2 F12",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -104.77125803,
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"updated_at": "2021-11-28T01:36:40.604000Z",
"spacegroup": 128
}
]
}