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{
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{
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{
"id": "mp-755784",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n10.675744 0.000828 0.000009\n0.000436 5.681318 -0.000008\n0.000005 -0.000008 5.545524\nLi Mn P O\n4 4 4 16\ndirect\n0.040153 0.371655 0.925219 Li\n0.459852 0.871640 0.425207 Li\n0.540138 0.128338 0.925204 Li\n0.959836 0.628348 0.425220 Li\n0.174946 0.922615 0.023264 Mn\n0.324785 0.423266 0.523206 Mn\n0.675218 0.576739 0.023213 Mn\n0.825157 0.077509 0.523264 Mn\n0.099667 0.146164 0.519262 P\n0.400381 0.646180 0.019245 P\n0.599613 0.353794 0.519256 P\n0.900324 0.853816 0.019262 P\n0.983595 0.315377 0.534389 O\n0.052763 0.893249 0.521344 O\n0.314539 0.704120 0.798888 O\n0.316571 0.704742 0.246640 O\n0.183385 0.204717 0.746687 O\n0.185418 0.204098 0.298861 O\n0.447225 0.393240 0.021346 O\n0.516414 0.815293 0.034388 O\n0.483568 0.184687 0.534391 O\n0.552764 0.606738 0.521345 O\n0.814576 0.795895 0.798845 O\n0.816608 0.795276 0.246702 O\n0.683423 0.295254 0.746652 O\n0.685453 0.295876 0.298893 O\n0.947225 0.106741 0.021346 O\n0.016403 0.684631 0.034385 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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{
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{
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{
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{
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"structure_string": "Li4 V6 Co2 O16\n1.0\n-2.887421 -5.111925 0.006423\n-2.984455 1.754565 4.886372\n-5.800002 3.428231 -4.754230\nLi V Co O\n4 6 2 16\ndirect\n0.252687 0.500895 0.375696 Li\n0.752893 0.998953 0.874644 Li\n0.747284 0.500973 0.625472 Li\n0.246910 0.998984 0.124239 Li\n0.749884 0.249890 0.250030 V\n0.250171 0.750216 0.750095 V\n0.000278 0.498675 0.000980 V\n0.499603 0.001213 0.498756 V\n0.750019 0.749820 0.250039 V\n0.250129 0.249908 0.749850 V\n0.500202 0.502791 0.999167 Co\n0.999707 0.997023 0.500907 Co\n0.020471 0.513204 0.765296 O\n0.515049 0.990165 0.267274 O\n0.984897 0.509669 0.232778 O\n0.479576 0.987258 0.734676 O\n0.026616 0.992450 0.737039 O\n0.530869 0.509814 0.238965 O\n0.249810 0.217323 0.504664 O\n0.748170 0.722556 0.010871 O\n0.241160 0.778026 0.511161 O\n0.747604 0.282581 0.004557 O\n0.752492 0.217360 0.495592 O\n0.258970 0.721800 0.988787 O\n0.751879 0.777494 0.489096 O\n0.250315 0.282771 0.995198 O\n0.968659 0.990172 0.261202 O\n0.473694 0.508016 0.762968 O\n",
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"id": "mp-997004",
"created_at": "2022-09-04T14:44:58.628419Z",
"structure_string": "Ca2 Ag2 O4\n1.0\n3.467443 -4.612744 0.000000\n3.467443 4.612744 0.000000\n0.000000 0.000000 3.458587\nCa Ag O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.750000 0.250000 0.134365 O\n0.750000 0.750000 0.500000 O\n0.250000 0.250000 0.500000 O\n0.250000 0.750000 0.865635 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-O",
"density": 5.401588465776304,
"density_atomic": 0.07230904127314172,
"volume": 110.63623385325535,
"volume_molar": 8.328337167757262,
"formula_full": "Ca2 Ag2 O4",
"formula_reduced": "CaAgO2",
"formula_anonymous": "ABC2",
"energy": -44.71270509,
"energy_per_atom": -5.58908813625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.96470509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.027000Z",
"spacegroup": 67
}
]
}