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{
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{
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{
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"structure_string": "Li2 Ti3 Bi1 O8\n1.0\n5.972974 -3.004740 0.000000\n5.972974 3.004740 0.000000\n4.461421 0.000000 4.980020\nLi Ti Bi O\n2 3 1 8\ndirect\n0.094143 0.094143 0.094143 Li\n0.905857 0.905857 0.905857 Li\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Bi\n0.709990 0.244130 0.244130 O\n0.244130 0.244130 0.709990 O\n0.726545 0.726545 0.726545 O\n0.244130 0.709990 0.244130 O\n0.755870 0.290010 0.755870 O\n0.273455 0.273455 0.273455 O\n0.755870 0.755870 0.290010 O\n0.290010 0.755870 0.755870 O\n",
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{
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"created_at": "2022-09-04T14:48:25.771474Z",
"structure_string": "Li4 Mn2 Nb2 O8\n1.0\n-2.954600 3.144127 4.489008\n2.954600 -3.144127 4.489008\n2.954600 3.144127 -4.489008\nLi Mn Nb O\n4 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.753110 0.749810 0.003300 O\n0.724336 0.225950 0.001613 O\n0.246511 0.749810 0.496700 O\n0.724336 0.722723 0.498386 O\n0.275664 0.277277 0.501613 O\n0.753489 0.250190 0.503300 O\n0.275664 0.774050 0.998386 O\n0.246890 0.250190 0.996700 O\n",
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{
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"structure_string": "U2 Cd6 O12\n1.0\n5.830418 0.000000 0.000000\n0.000000 5.707795 0.000000\n0.000000 5.572401 8.464929\nU Cd O\n2 6 12\ndirect\n0.500000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 Cd\n0.958011 0.250911 0.247598 Cd\n0.458011 0.749089 0.252402 Cd\n0.000000 0.500000 0.500000 Cd\n0.541989 0.250911 0.747598 Cd\n0.041989 0.749089 0.752402 Cd\n0.415823 0.642932 0.735265 O\n0.200808 0.915787 0.422955 O\n0.173101 0.245794 0.059392 O\n0.673101 0.754206 0.440608 O\n0.700808 0.084213 0.077045 O\n0.915823 0.357068 0.764735 O\n0.084177 0.642932 0.235265 O\n0.299192 0.915787 0.922955 O\n0.326899 0.245794 0.559392 O\n0.826899 0.754206 0.940608 O\n0.799192 0.084213 0.577045 O\n0.584177 0.357068 0.264735 O\n",
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{
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"structure_string": "Fe4 O4 F4\n1.0\n3.370897 -3.373343 0.000000\n3.370897 3.373343 0.000000\n0.000000 0.000000 6.152385\nFe O F\n4 4 4\ndirect\n0.056116 0.985781 0.750000 Fe\n0.985781 0.056116 0.250000 Fe\n0.481595 0.481595 0.500000 Fe\n0.481595 0.481595 0.000000 Fe\n0.192698 0.192698 0.500000 O\n0.192698 0.192698 0.000000 O\n0.681398 0.322510 0.250000 O\n0.322510 0.681398 0.750000 O\n0.704976 0.290489 0.750000 F\n0.290489 0.704976 0.250000 F\n0.805070 0.805070 0.500000 F\n0.805070 0.805070 0.000000 F\n",
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"structure_string": "Li2 Ni2 S4\n1.0\n3.425558 0.000000 0.000000\n0.000000 5.758803 0.000000\n0.000000 0.008262 5.934023\nLi Ni S\n2 2 4\ndirect\n0.257851 0.500000 0.250000 Li\n0.742149 0.500000 0.750000 Li\n0.746237 0.000000 0.750000 Ni\n0.253763 0.000000 0.250000 Ni\n0.246666 0.211307 0.581313 S\n0.753334 0.211307 0.081313 S\n0.753334 0.788693 0.418687 S\n0.246666 0.788693 0.918687 S\n",
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{
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{
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{
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"structure_string": "Fe6 O10 F2\n1.0\n4.645456 0.000000 0.000000\n0.251617 5.547746 0.000000\n0.152204 0.584802 7.559183\nFe O F\n6 10 2\ndirect\n0.520817 0.678719 0.341647 Fe\n0.479183 0.321281 0.658353 Fe\n0.500000 0.000000 0.000000 Fe\n0.988033 0.154115 0.332543 Fe\n0.000000 0.500000 0.000000 Fe\n0.011967 0.845885 0.667457 Fe\n0.816420 0.210365 0.103562 O\n0.810030 0.867340 0.444515 O\n0.691176 0.038584 0.768905 O\n0.694014 0.371780 0.434235 O\n0.696293 0.702915 0.103665 O\n0.308824 0.961416 0.231095 O\n0.303707 0.297085 0.896335 O\n0.305986 0.628220 0.565765 O\n0.183580 0.789635 0.896438 O\n0.189970 0.132660 0.555485 O\n0.796934 0.534637 0.764239 F\n0.203066 0.465363 0.235761 F\n",
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"formula_full": "Fe6 O10 F2",
"formula_reduced": "Fe3O5F",
"formula_anonymous": "AB3C5",
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"energy_per_atom": -7.308044892222221,
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"is_stable": null,
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"energy_uncorrected": -110.21480806,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:45.330000Z",
"spacegroup": 2
},
{
"id": "mp-754732",
"created_at": "2022-09-04T14:47:59.168314Z",
"structure_string": "Na2 V8 O20\n1.0\n1.839958 -5.876892 0.000000\n1.839958 5.876892 0.000000\n0.000000 0.000000 18.761538\nNa V O\n2 8 20\ndirect\n0.920092 0.079908 0.250000 Na\n0.079908 0.920092 0.750000 Na\n0.563415 0.436585 0.081499 V\n0.729478 0.270522 0.583004 V\n0.729478 0.270522 0.916996 V\n0.563415 0.436585 0.418501 V\n0.270522 0.729478 0.416996 V\n0.270522 0.729478 0.083004 V\n0.436585 0.563415 0.581499 V\n0.436585 0.563415 0.918501 V\n0.739705 0.260295 0.060582 O\n0.898813 0.101187 0.567688 O\n0.541004 0.458996 0.167885 O\n0.739705 0.260295 0.439418 O\n0.704310 0.295690 0.831188 O\n0.704310 0.295690 0.668812 O\n0.579942 0.420058 0.547965 O\n0.898813 0.101187 0.932312 O\n0.541004 0.458996 0.332115 O\n0.579942 0.420058 0.952035 O\n0.295690 0.704310 0.168812 O\n0.420058 0.579942 0.452035 O\n0.295690 0.704310 0.331188 O\n0.101187 0.898813 0.432312 O\n0.458996 0.541004 0.832115 O\n0.420058 0.579942 0.047965 O\n0.458996 0.541004 0.667885 O\n0.101187 0.898813 0.067688 O\n0.260295 0.739705 0.560582 O\n0.260295 0.739705 0.939418 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 3.165593197760734,
"density_atomic": 0.07393791546879981,
"volume": 405.74581809328055,
"volume_molar": 8.1448614311303,
"formula_full": "Na2 V8 O20",
"formula_reduced": "NaV4O10",
"formula_anonymous": "AB4C10",
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"total_magnetization": 2.0356919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.261000Z",
"spacegroup": 63
}
]
}