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{
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{
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"formula_full": "Li6 V6 P16 O58",
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:44:28.376158Z",
"structure_string": "Ba4 Ti4 Fe8 Si8 O40\n1.0\n6.946811 5.372462 0.000000\n-6.946811 5.372462 0.000000\n0.000000 4.379095 11.302720\nBa Ti Fe Si O\n4 4 8 8 40\ndirect\n0.658897 0.658897 0.432236 Ba\n0.162306 0.162306 0.422559 Ba\n0.118852 0.620255 0.560278 Ba\n0.620255 0.118852 0.560278 Ba\n0.319159 0.319159 0.659851 Ti\n0.817681 0.817681 0.661050 Ti\n0.952484 0.468129 0.325467 Ti\n0.468129 0.952484 0.325467 Ti\n0.008924 0.008924 0.984447 Fe\n0.511575 0.511575 0.985198 Fe\n0.384812 0.141799 0.989075 Fe\n0.141799 0.384812 0.989075 Fe\n0.890339 0.637676 0.996022 Fe\n0.637676 0.890339 0.996022 Fe\n0.265347 0.768410 0.003385 Fe\n0.768410 0.265347 0.003385 Fe\n0.111205 0.884686 0.240569 Si\n0.884686 0.111205 0.240569 Si\n0.604956 0.376383 0.236947 Si\n0.376383 0.604956 0.236947 Si\n0.668946 0.397507 0.749915 Si\n0.397507 0.668946 0.749915 Si\n0.170054 0.898505 0.747556 Si\n0.898505 0.170054 0.747556 Si\n0.022370 0.022370 0.254683 O\n0.470702 0.470702 0.253019 O\n0.191932 0.926870 0.094298 O\n0.926870 0.191932 0.094298 O\n0.243906 0.920166 0.313007 O\n0.920166 0.243906 0.313007 O\n0.980535 0.702918 0.296102 O\n0.702918 0.980535 0.296102 O\n0.688144 0.420630 0.091322 O\n0.420630 0.688144 0.091322 O\n0.735412 0.446017 0.302472 O\n0.446017 0.735412 0.302472 O\n0.500028 0.184957 0.300649 O\n0.184957 0.500028 0.300649 O\n0.779378 0.279815 0.732087 O\n0.279815 0.779378 0.732087 O\n0.535946 0.343538 0.682021 O\n0.343538 0.535946 0.682021 O\n0.787524 0.584245 0.690478 O\n0.584245 0.787524 0.690478 O\n0.588801 0.352309 0.895723 O\n0.352309 0.588801 0.895723 O\n0.037030 0.845531 0.678875 O\n0.845531 0.037030 0.678875 O\n0.289331 0.085541 0.686492 O\n0.085541 0.289331 0.686492 O\n0.087770 0.855292 0.894610 O\n0.855292 0.087770 0.894610 O\n0.204604 0.204604 0.913675 O\n0.704112 0.704112 0.919449 O\n0.582002 0.066742 0.072710 O\n0.066742 0.582002 0.072710 O\n0.376115 0.376115 0.506692 O\n0.875902 0.875902 0.507464 O\n0.891528 0.415965 0.479074 O\n0.415965 0.891528 0.479074 O\n0.319976 0.319976 0.065534 O\n0.819168 0.819168 0.070870 O\n0.454164 0.960197 0.919504 O\n0.960197 0.454164 0.919504 O\n",
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},
{
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"structure_string": "Li1 Mg2 Cd1\n1.0\n-5.931944 6.008799 8.387754\n5.931944 -6.008799 8.387754\n5.931944 6.008799 -8.387754\nLi Mg Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.751290 0.000000 0.751290 Mg\n0.248710 0.000000 0.248710 Mg\n0.500000 0.000000 0.500000 Cd\n",
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{
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"created_at": "2022-09-04T14:44:28.392160Z",
"structure_string": "As16 P8 H8 Cl24 F88\n1.0\n24.637029 0.000000 0.000000\n0.000000 8.757191 0.000000\n0.000000 0.000000 12.206649\nAs P H Cl F\n16 8 8 24 88\ndirect\n0.836469 0.250000 0.622700 As\n0.336469 0.250000 0.877300 As\n0.163531 0.750000 0.377300 As\n0.663531 0.750000 0.122700 As\n0.825513 0.250000 0.929679 As\n0.325513 0.250000 0.570321 As\n0.174487 0.750000 0.070321 As\n0.674487 0.750000 0.429679 As\n0.902956 0.750000 0.123550 As\n0.402956 0.750000 0.376450 As\n0.097044 0.250000 0.876450 As\n0.597044 0.250000 0.623550 As\n0.935292 0.750000 0.429477 As\n0.435292 0.750000 0.070523 As\n0.064708 0.250000 0.570523 As\n0.564708 0.250000 0.929477 As\n0.745004 0.250000 0.314912 P\n0.245004 0.250000 0.185088 P\n0.254996 0.750000 0.685088 P\n0.754996 0.750000 0.814912 P\n0.488981 0.250000 0.320902 P\n0.988981 0.250000 0.179098 P\n0.511019 0.750000 0.679098 P\n0.011019 0.750000 0.820902 P\n0.726050 0.250000 0.424045 H\n0.226050 0.250000 0.075955 H\n0.273950 0.750000 0.575955 H\n0.773950 0.750000 0.924045 H\n0.457189 0.250000 0.416895 H\n0.957189 0.250000 0.083105 H\n0.542811 0.750000 0.583105 H\n0.042811 0.750000 0.916895 H\n0.788491 0.067070 0.290610 Cl\n0.288491 0.432930 0.209390 Cl\n0.211509 0.567070 0.709390 Cl\n0.711509 0.932930 0.790610 Cl\n0.211509 0.932930 0.709390 Cl\n0.711509 0.567070 0.790610 Cl\n0.788491 0.432930 0.290610 Cl\n0.288491 0.067070 0.209390 Cl\n0.681873 0.250000 0.217946 Cl\n0.181873 0.250000 0.282054 Cl\n0.318127 0.750000 0.782054 Cl\n0.818127 0.750000 0.717946 Cl\n0.534400 0.067221 0.319863 Cl\n0.034400 0.432779 0.180137 Cl\n0.465600 0.567221 0.680137 Cl\n0.965600 0.932779 0.819863 Cl\n0.465600 0.932779 0.680137 Cl\n0.965600 0.567221 0.819863 Cl\n0.534400 0.432779 0.319863 Cl\n0.034400 0.067221 0.180137 Cl\n0.440419 0.250000 0.194825 Cl\n0.940419 0.250000 0.305175 Cl\n0.559581 0.750000 0.805175 Cl\n0.059581 0.750000 0.694825 Cl\n0.859693 0.250000 0.487474 F\n0.359693 0.250000 0.012526 F\n0.140307 0.750000 0.512526 F\n0.640307 0.750000 0.987474 F\n0.786938 0.109972 0.597435 F\n0.286938 0.390028 0.902565 F\n0.213062 0.609972 0.402565 F\n0.713062 0.890028 0.097435 F\n0.213062 0.890028 0.402565 F\n0.713062 0.609972 0.097435 F\n0.786938 0.390028 0.597435 F\n0.286938 0.109972 0.902565 F\n0.881291 0.107969 0.666779 F\n0.381291 0.392031 0.833221 F\n0.118709 0.607969 0.333221 F\n0.618709 0.892031 0.166779 F\n0.118709 0.892031 0.333221 F\n0.618709 0.607969 0.166779 F\n0.881291 0.392031 0.666779 F\n0.381291 0.107969 0.833221 F\n0.806582 0.250000 0.773155 F\n0.306582 0.250000 0.726845 F\n0.193418 0.750000 0.226845 F\n0.693418 0.750000 0.273155 F\n0.755215 0.250000 0.948784 F\n0.255215 0.250000 0.551216 F\n0.244785 0.750000 0.051216 F\n0.744785 0.750000 0.448784 F\n0.839777 0.250000 0.069749 F\n0.339777 0.250000 0.430251 F\n0.160223 0.750000 0.930251 F\n0.660223 0.750000 0.569749 F\n0.824881 0.050114 0.918322 F\n0.324881 0.449886 0.581678 F\n0.175119 0.550114 0.081678 F\n0.675119 0.949886 0.418322 F\n0.175119 0.949886 0.081678 F\n0.675119 0.550114 0.418322 F\n0.824881 0.449886 0.918322 F\n0.324881 0.050114 0.581678 F\n0.940795 0.750000 0.259120 F\n0.440795 0.750000 0.240880 F\n0.059205 0.250000 0.740880 F\n0.559205 0.250000 0.759120 F\n0.841375 0.750000 0.195010 F\n0.341375 0.750000 0.304990 F\n0.158625 0.250000 0.804990 F\n0.658625 0.250000 0.695010 F\n0.933515 0.750000 0.572066 F\n0.433515 0.750000 0.927934 F\n0.066485 0.250000 0.427934 F\n0.566485 0.250000 0.072066 F\n0.968561 0.750000 0.063483 F\n0.468561 0.750000 0.436517 F\n0.031439 0.250000 0.936517 F\n0.531439 0.250000 0.563483 F\n0.871349 0.750000 0.994911 F\n0.371349 0.750000 0.505089 F\n0.128651 0.250000 0.005089 F\n0.628651 0.250000 0.494911 F\n0.905498 0.950717 0.129743 F\n0.405498 0.549283 0.370257 F\n0.094502 0.450717 0.870257 F\n0.594502 0.049283 0.629743 F\n0.094502 0.049283 0.870257 F\n0.594502 0.450717 0.629743 F\n0.905498 0.549283 0.129743 F\n0.405498 0.950717 0.370257 F\n0.894633 0.250000 0.893074 F\n0.394633 0.250000 0.606926 F\n0.105367 0.750000 0.106926 F\n0.605367 0.750000 0.393074 F\n0.885664 0.890417 0.413404 F\n0.385664 0.609583 0.086596 F\n0.114336 0.390417 0.586596 F\n0.614336 0.109583 0.913404 F\n0.114336 0.109583 0.586596 F\n0.614336 0.390417 0.913404 F\n0.885664 0.609583 0.413404 F\n0.385664 0.890417 0.086596 F\n0.985406 0.890183 0.417370 F\n0.485406 0.609817 0.082630 F\n0.014594 0.390183 0.582630 F\n0.514594 0.109817 0.917370 F\n0.014594 0.109817 0.582630 F\n0.514594 0.390183 0.917370 F\n0.985406 0.609817 0.417370 F\n0.485406 0.890183 0.082630 F\n",
"nsites": 144,
"nelements": 5,
"elements": [
"As",
"P",
"H",
"Cl",
"F"
],
"chemical_system": "As-Cl-F-H-P",
"density": 2.5077901149468995,
"density_atomic": 0.05467803247950572,
"volume": 2633.5987867517674,
"volume_molar": 11.013821249433589,
"formula_full": "As16 P8 H8 Cl24 F88",
"formula_reduced": "As2PHCl3F11",
"formula_anonymous": "ABC2D3E11",
"energy": -657.60479141,
"energy_per_atom": -4.566699940347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.78079141,
"band_gap": 4.5211,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1525622,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.353000Z",
"spacegroup": 62
}
]
}