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"structure_string": "Ca8 Si4 O16\n1.0\n7.091320 0.000000 0.000000\n0.000000 6.251313 0.000000\n0.000000 5.387101 8.178489\nCa Si O\n8 4 16\ndirect\n0.892341 0.181974 0.648132 Ca\n0.392341 0.818026 0.851868 Ca\n0.064611 0.463463 0.195011 Ca\n0.607659 0.181974 0.148132 Ca\n0.564611 0.536537 0.304989 Ca\n0.107659 0.818026 0.351868 Ca\n0.435389 0.463463 0.695011 Ca\n0.935389 0.536537 0.804989 Ca\n0.712336 0.841456 0.498237 Si\n0.212336 0.158544 0.001763 Si\n0.787664 0.841456 0.998237 Si\n0.287664 0.158544 0.501763 Si\n0.124691 0.376025 0.458731 O\n0.790743 0.136871 0.373366 O\n0.534438 0.784089 0.413547 O\n0.656623 0.767506 0.683655 O\n0.156623 0.232494 0.816345 O\n0.034438 0.215911 0.086453 O\n0.375309 0.376025 0.958731 O\n0.290743 0.863129 0.126634 O\n0.709257 0.136871 0.873366 O\n0.624691 0.623975 0.041269 O\n0.965562 0.784089 0.913547 O\n0.843377 0.767506 0.183655 O\n0.343377 0.232494 0.316345 O\n0.465562 0.215911 0.586453 O\n0.209257 0.863129 0.626634 O\n0.875309 0.623975 0.541269 O\n",
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"elements": [
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"density": 3.1555090817961946,
"density_atomic": 0.0772301057461484,
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"volume_molar": 7.797659606727051,
"formula_full": "Ca8 Si4 O16",
"formula_reduced": "Ca2SiO4",
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"updated_at": "2021-11-28T01:35:02.352000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:40:22.540748Z",
"structure_string": "Ta3 Zn1 Fe3 O12 F2\n1.0\n3.165864 0.000000 0.000000\n0.000000 4.768377 0.077138\n0.000000 0.296728 19.135755\nTa Zn Fe O F\n3 1 3 12 2\ndirect\n0.500000 0.458856 0.128277 Ta\n0.500000 0.652940 0.395384 Ta\n0.500000 0.477867 0.883407 Ta\n0.000000 0.959623 0.249195 Zn\n0.000000 0.964710 0.009136 Fe\n0.500000 0.581753 0.646873 Fe\n0.000000 0.065362 0.744261 Fe\n0.500000 0.232138 0.702037 O\n0.500000 0.184137 0.199467 O\n0.500000 0.765769 0.043763 O\n0.500000 0.283318 0.387520 O\n0.500000 0.785550 0.299789 O\n0.500000 0.186133 0.948154 O\n0.000000 0.272669 0.074428 O\n0.000000 0.659710 0.163783 O\n0.000000 0.326702 0.826524 O\n0.000000 0.761278 0.441851 O\n0.000000 0.749842 0.680859 O\n0.000000 0.683835 0.920548 O\n0.500000 0.831916 0.803485 F\n0.500000 0.529895 0.554759 F\n",
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"elements": [
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],
"chemical_system": "F-Fe-O-Ta-Zn",
"density": 5.782976381398361,
"density_atomic": 0.07271429695409351,
"volume": 288.80152706774936,
"volume_molar": 8.281921179547318,
"formula_full": "Ta3 Zn1 Fe3 O12 F2",
"formula_reduced": "Ta3ZnFe3(O6F)2",
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"updated_at": "2021-11-28T01:34:51.402000Z",
"spacegroup": 6
},
{
"id": "mp-7035",
"created_at": "2022-09-04T14:40:22.599389Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n4.528976 3.403516 0.000000\n-4.528976 3.403516 0.000000\n0.000000 2.880347 6.605460\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.668262 0.331738 0.250000 Ca\n0.331738 0.668262 0.750000 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.321805 0.678195 0.250000 As\n0.678195 0.321805 0.750000 As\n0.619456 0.739128 0.078284 O\n0.260872 0.380544 0.421716 O\n0.897959 0.328076 0.880348 O\n0.671924 0.102041 0.619652 O\n0.102041 0.671924 0.119652 O\n0.328076 0.897959 0.380348 O\n0.380544 0.260872 0.921716 O\n0.739128 0.619456 0.578284 O\n0.918289 0.081711 0.250000 F\n0.081711 0.918289 0.750000 F\n",
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],
"chemical_system": "As-Ca-F-Mg-O",
"density": 3.6254244202868278,
"density_atomic": 0.07857042533208433,
"volume": 203.63896380062462,
"volume_molar": 7.6646406514244125,
"formula_full": "Ca2 Mg2 As2 O8 F2",
"formula_reduced": "CaMgAsO4F",
"formula_anonymous": "ABCDE4",
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"band_gap": 4.1238,
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"updated_at": "2021-11-28T01:34:52.702000Z",
"spacegroup": 15
}
]
}