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{
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{
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{
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"structure_string": "Cs3 Mn3 V4 O16\n1.0\n-5.283815 0.000000 0.000000\n0.988932 7.560951 0.000000\n-0.047237 -2.477422 -11.373141\nCs Mn V O\n3 3 4 16\ndirect\n0.885889 0.259746 0.514596 Cs\n0.000000 0.000000 0.000000 Cs\n0.114111 0.740254 0.485404 Cs\n0.008461 0.559931 0.132498 Mn\n0.991539 0.440069 0.867502 Mn\n0.500000 0.500000 0.000000 Mn\n0.473750 0.672689 0.761876 V\n0.527032 0.866153 0.233211 V\n0.526250 0.327311 0.238124 V\n0.472968 0.133847 0.766789 V\n0.659837 0.603807 0.868217 O\n0.789983 0.235326 0.764562 O\n0.340163 0.396193 0.131783 O\n0.385746 0.360247 0.367212 O\n0.305614 0.273049 0.870593 O\n0.614254 0.639753 0.632788 O\n0.830644 0.452146 0.256449 O\n0.346385 0.105050 0.631921 O\n0.694386 0.726951 0.129407 O\n0.454208 0.915276 0.811663 O\n0.195155 0.613221 0.992253 O\n0.653615 0.894950 0.368079 O\n0.210017 0.764674 0.235438 O\n0.545792 0.084724 0.188337 O\n0.804845 0.386779 0.007747 O\n0.169356 0.547854 0.743551 O\n",
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{
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"structure_string": "Na6 Ru2\n1.0\n6.477193 0.000000 0.000000\n-3.238597 5.609414 0.000000\n0.000000 0.000000 5.334637\nNa Ru\n6 2\ndirect\n0.177849 0.355699 0.250000 Na\n0.644300 0.822152 0.250000 Na\n0.177850 0.822152 0.250000 Na\n0.822151 0.644301 0.750000 Na\n0.355699 0.177850 0.750000 Na\n0.822151 0.177850 0.750000 Na\n0.333334 0.666668 0.750000 Ru\n0.666666 0.333334 0.250000 Ru\n",
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{
"id": "mp-768757",
"created_at": "2022-09-04T14:40:36.377624Z",
"structure_string": "Li4 Cu8 S12 O48\n1.0\n8.657148 0.000000 0.000000\n0.000000 8.381020 0.000000\n0.000000 8.066442 12.183736\nLi Cu S O\n4 8 12 48\ndirect\n0.717575 0.631050 0.181008 Li\n0.217575 0.368950 0.318992 Li\n0.782425 0.631050 0.681008 Li\n0.282425 0.368950 0.818992 Li\n0.965492 0.133964 0.614773 Cu\n0.539448 0.353757 0.394885 Cu\n0.465492 0.866036 0.885227 Cu\n0.039448 0.646243 0.105115 Cu\n0.960552 0.353757 0.894885 Cu\n0.534508 0.133964 0.114773 Cu\n0.460552 0.646243 0.605115 Cu\n0.034508 0.866036 0.385227 Cu\n0.248320 0.472775 0.494301 S\n0.116091 0.052009 0.846415 S\n0.387686 0.750636 0.141561 S\n0.887686 0.249364 0.358439 S\n0.616091 0.947991 0.653585 S\n0.748320 0.527225 0.005699 S\n0.251680 0.472775 0.994301 S\n0.383909 0.052009 0.346415 S\n0.112314 0.750636 0.641561 S\n0.612314 0.249364 0.858439 S\n0.883909 0.947991 0.153585 S\n0.751680 0.527225 0.505699 S\n0.629376 0.514591 0.438945 O\n0.630580 0.055069 0.881235 O\n0.919447 0.750816 0.178020 O\n0.808645 0.337327 0.596695 O\n0.126617 0.348282 0.571529 O\n0.285635 0.062920 0.824231 O\n0.081556 0.905529 0.960789 O\n0.507451 0.639693 0.225780 O\n0.316717 0.381956 0.438849 O\n0.237486 0.644479 0.184733 O\n0.435102 0.754003 0.043016 O\n0.021849 0.017691 0.774425 O\n0.521849 0.982309 0.725575 O\n0.935102 0.245997 0.456984 O\n0.737486 0.355521 0.315267 O\n0.816717 0.618044 0.061151 O\n0.581556 0.094471 0.539211 O\n0.007451 0.360307 0.274220 O\n0.785635 0.937080 0.675769 O\n0.626617 0.651718 0.928471 O\n0.308645 0.662673 0.903305 O\n0.130580 0.944931 0.618765 O\n0.419447 0.249184 0.321980 O\n0.129376 0.485409 0.061055 O\n0.870624 0.514591 0.938945 O\n0.580553 0.750816 0.678020 O\n0.869420 0.055069 0.381235 O\n0.691355 0.337327 0.096695 O\n0.373383 0.348282 0.071529 O\n0.214365 0.062920 0.324231 O\n0.992549 0.639693 0.725780 O\n0.418444 0.905529 0.460789 O\n0.183283 0.381956 0.938849 O\n0.262514 0.644479 0.684733 O\n0.064898 0.754003 0.543016 O\n0.478151 0.017691 0.274425 O\n0.978151 0.982309 0.225575 O\n0.564898 0.245997 0.956984 O\n0.762514 0.355521 0.815267 O\n0.683283 0.618044 0.561151 O\n0.492549 0.360307 0.774220 O\n0.918444 0.094471 0.039211 O\n0.714365 0.937080 0.175769 O\n0.873383 0.651718 0.428471 O\n0.191355 0.662673 0.403305 O\n0.080553 0.249184 0.821980 O\n0.369420 0.944931 0.118765 O\n0.370624 0.485409 0.561055 O\n",
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{
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{
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:03.291000Z",
"spacegroup": 15
},
{
"id": "mp-26425",
"created_at": "2022-09-04T14:40:36.360606Z",
"structure_string": "Li6 Cr4 P10 O32\n1.0\n7.095236 0.000000 0.000000\n0.000000 5.137365 0.000000\n0.000000 0.545023 17.776699\nLi Cr P O\n6 4 10 32\ndirect\n0.328540 0.735523 0.037096 Li\n0.671460 0.264477 0.962904 Li\n0.023941 0.500000 0.750000 Li\n0.671460 0.735523 0.537096 Li\n0.328540 0.264477 0.462904 Li\n0.976059 0.500000 0.250000 Li\n0.167380 0.261238 0.912549 Cr\n0.167380 0.738762 0.587451 Cr\n0.832620 0.261238 0.412549 Cr\n0.832620 0.738762 0.087451 Cr\n0.869549 0.220156 0.591900 P\n0.466750 0.272255 0.623792 P\n0.246123 0.000000 0.750000 P\n0.466750 0.727745 0.876208 P\n0.130451 0.220156 0.091900 P\n0.533250 0.272255 0.123792 P\n0.753877 0.000000 0.250000 P\n0.869549 0.779844 0.908100 P\n0.130451 0.779844 0.408100 P\n0.533250 0.727745 0.376208 P\n0.805918 0.378516 0.520942 O\n0.908019 0.066067 0.926063 O\n0.392992 0.900109 0.936373 O\n0.805918 0.621484 0.979058 O\n0.194082 0.378516 0.020942 O\n0.607008 0.099891 0.063627 O\n0.091981 0.933933 0.073937 O\n0.559452 0.563518 0.109414 O\n0.986328 0.356243 0.139640 O\n0.319409 0.211243 0.145711 O\n0.863290 0.826489 0.198881 O\n0.617283 0.194336 0.205344 O\n0.617283 0.805664 0.294656 O\n0.863290 0.173511 0.301119 O\n0.319409 0.788757 0.354289 O\n0.986328 0.643757 0.360360 O\n0.559452 0.436482 0.390586 O\n0.013672 0.643757 0.860360 O\n0.607008 0.900109 0.436373 O\n0.194082 0.621484 0.479058 O\n0.091981 0.066067 0.426063 O\n0.392992 0.099891 0.563627 O\n0.908019 0.933933 0.573937 O\n0.440548 0.563518 0.609414 O\n0.013672 0.356243 0.639640 O\n0.680591 0.211243 0.645711 O\n0.136710 0.826489 0.698881 O\n0.382717 0.194336 0.705344 O\n0.382717 0.805664 0.794656 O\n0.136710 0.173511 0.801119 O\n0.680591 0.788757 0.854289 O\n0.440548 0.436482 0.890586 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.745500999449599,
"density_atomic": 0.08024998440920807,
"volume": 647.9752037688047,
"volume_molar": 7.504226704010432,
"formula_full": "Li6 Cr4 P10 O32",
"formula_reduced": "Li3Cr2P5O16",
"formula_anonymous": "A2B3C5D16",
"energy": -398.02830474,
"energy_per_atom": -7.654390475769231,
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"energy_uncorrected": -368.04830474,
"band_gap": 2.3727,
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"total_magnetization": 16.0001502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.831000Z",
"spacegroup": 13
}
]
}