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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-5.082529 0.000000 0.000000\n-0.007819 -5.776158 0.000000\n0.989349 1.381779 9.650720\nLi Mn Co O\n9 2 5 16\ndirect\n0.384734 0.307434 0.737555 Li\n0.625258 0.187208 0.263553 Li\n0.862179 0.061503 0.736691 Li\n0.876583 0.558065 0.741817 Li\n0.123417 0.441935 0.258183 Li\n0.374742 0.812792 0.736447 Li\n0.615266 0.692566 0.262445 Li\n0.137821 0.938497 0.263309 Li\n0.500000 0.000000 0.500000 Li\n0.249845 0.129465 0.998920 Mn\n0.750155 0.870535 0.001080 Mn\n0.995381 0.756655 0.498258 Co\n0.249884 0.625309 0.000171 Co\n0.500000 0.500000 0.500000 Co\n0.750116 0.374691 0.999829 Co\n0.004619 0.243345 0.501742 Co\n0.059810 0.354598 0.894391 O\n0.312829 0.242640 0.387744 O\n0.579897 0.098533 0.887812 O\n0.561245 0.597568 0.895330 O\n0.795107 0.465692 0.387638 O\n0.078999 0.847296 0.889716 O\n0.314298 0.701728 0.388909 O\n0.831959 0.959795 0.377371 O\n0.685702 0.298272 0.611091 O\n0.921001 0.152704 0.110284 O\n0.168041 0.040205 0.622629 O\n0.204893 0.534308 0.612362 O\n0.438755 0.402432 0.104670 O\n0.687171 0.757360 0.612256 O\n0.940190 0.645402 0.105609 O\n0.420103 0.901467 0.112188 O\n",
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{
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{
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"structure_string": "Pr4 V8 O8\n1.0\n-4.612172 4.612172 4.511089\n4.612172 -4.612172 4.511089\n4.612172 4.612172 -4.511089\nPr V O\n4 8 8\ndirect\n0.125000 0.875000 0.750000 Pr\n0.125000 0.375000 0.250000 Pr\n0.625000 0.875000 0.750000 Pr\n0.125000 0.875000 0.250000 Pr\n0.508597 0.845025 0.336428 V\n0.508597 0.172169 0.663572 V\n0.422169 0.258597 0.163572 V\n0.741403 0.577831 0.836428 V\n0.741403 0.904975 0.163572 V\n0.095025 0.258597 0.836428 V\n0.827831 0.491403 0.336428 V\n0.154975 0.491403 0.663572 V\n0.364435 0.524584 0.160149 O\n0.364435 0.204286 0.839851 O\n0.454286 0.114435 0.339851 O\n0.885565 0.545714 0.660149 O\n0.885565 0.225416 0.339851 O\n0.774584 0.114435 0.660149 O\n0.795714 0.635565 0.160149 O\n0.475416 0.635565 0.839851 O\n",
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{
"id": "mp-1215991",
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"structure_string": "Y1 Ti1 Co11\n1.0\n0.000000 0.000000 4.672836\n-4.183223 4.158103 2.336418\n-4.183223 -4.158103 -2.336418\nY Ti Co\n1 1 11\ndirect\n0.007065 0.992935 0.007065 Y\n0.632004 0.367996 0.632004 Ti\n0.727433 0.772567 0.227433 Co\n0.278798 0.221202 0.778798 Co\n0.498381 0.779952 0.776714 Co\n0.498381 0.223286 0.220048 Co\n0.498965 0.994825 0.498368 Co\n0.004578 0.994825 0.498368 Co\n0.498965 0.501632 0.005175 Co\n0.004578 0.501632 0.005175 Co\n0.354405 0.645595 0.354405 Co\n0.998223 0.360479 0.356926 Co\n0.998223 0.643074 0.639521 Co\n",
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{
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"structure_string": "Ho1 In7 Cu5\n1.0\n-2.807945 4.703864 4.704931\n2.807945 -4.703864 4.704931\n2.807945 4.703864 -4.704931\nHo In Cu\n1 7 5\ndirect\n0.998625 0.000000 0.998625 Ho\n0.343113 0.000000 0.343113 In\n0.664866 0.000000 0.664866 In\n0.674291 0.661702 0.012589 In\n0.350887 0.338298 0.012589 In\n0.229003 0.500000 0.729003 In\n0.182612 0.695583 0.487029 In\n0.791446 0.304417 0.487029 In\n0.505069 0.001514 0.994078 Cu\n0.505069 0.510991 0.503555 Cu\n0.992564 0.489009 0.994078 Cu\n0.992564 0.998486 0.503555 Cu\n0.769890 0.500000 0.269890 Cu\n",
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{
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{
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{
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"structure_string": "Ba1 Yb1 Fe4 O7\n1.0\n0.000000 4.569744 4.569744\n4.569744 0.000000 4.569744\n4.569744 4.569744 0.000000\nBa Yb Fe O\n1 1 4 7\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Yb\n0.382644 0.382644 0.382644 Fe\n0.382644 0.382644 0.852067 Fe\n0.382644 0.852067 0.382644 Fe\n0.852067 0.382644 0.382644 Fe\n0.748728 0.251272 0.251272 O\n0.251272 0.748728 0.748728 O\n0.251272 0.748728 0.251272 O\n0.748728 0.251272 0.748728 O\n0.251272 0.251272 0.748728 O\n0.748728 0.748728 0.251272 O\n0.250000 0.250000 0.250000 O\n",
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"id": "mp-1281672",
"created_at": "2022-09-04T14:47:07.481208Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n2.099674 4.765509 0.000016\n-0.000022 0.000046 11.711151\n5.201098 -0.196440 -0.000010\nLi Ti V O\n8 4 4 16\ndirect\n0.499999 0.124999 0.999999 Li\n0.999999 0.374854 0.500003 Li\n0.500001 0.626331 0.999999 Li\n0.999999 0.873356 0.500002 Li\n0.499997 0.002601 0.500001 Li\n0.000001 0.249818 0.999997 Li\n0.500002 0.498077 0.500001 Li\n0.999997 0.749850 0.000002 Li\n0.000003 0.127041 0.500005 Ti\n0.500005 0.372397 0.999998 Ti\n0.999983 0.620301 0.499988 Ti\n0.500019 0.878557 0.000004 Ti\n0.999988 0.502212 0.000002 V\n0.500014 0.750607 0.499991 V\n0.999995 0.996114 0.000003 V\n0.499996 0.251861 0.499998 V\n0.772160 0.123372 0.271241 O\n0.267833 0.377297 0.769924 O\n0.762986 0.629866 0.275392 O\n0.273868 0.870393 0.760816 O\n0.227842 0.123373 0.728754 O\n0.732169 0.377300 0.230067 O\n0.237024 0.629868 0.724619 O\n0.726124 0.870395 0.239184 O\n0.249897 0.999137 0.244878 O\n0.747756 0.249892 0.748205 O\n0.245038 0.501095 0.250506 O\n0.744537 0.749458 0.744972 O\n0.252243 0.249892 0.251794 O\n0.754963 0.501095 0.749497 O\n0.255465 0.749457 0.255032 O\n0.750098 0.999136 0.755126 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.9769020030962303,
"density_atomic": 0.10843724578915222,
"volume": 295.1015563621148,
"volume_molar": 5.553572221586652,
"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -250.0345437,
"energy_per_atom": -7.813579490625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.2425437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9378935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.498000Z",
"spacegroup": 21
}
]
}