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"id": "mp-562194",
"created_at": "2022-09-04T14:39:09.060589Z",
"structure_string": "Na16 Co8 P16 O56\n1.0\n7.803243 0.000000 0.000000\n0.000000 10.438010 0.000000\n0.000000 0.000000 15.636929\nNa Co P O\n16 8 16 56\ndirect\n0.666667 0.237074 0.196102 Na\n0.166667 0.762926 0.803898 Na\n0.166667 0.737074 0.303898 Na\n0.666667 0.262926 0.696102 Na\n0.384059 0.250228 0.551587 Na\n0.884059 0.749772 0.448413 Na\n0.884059 0.750228 0.948413 Na\n0.384059 0.249772 0.051587 Na\n0.217764 0.234049 0.273665 Na\n0.717764 0.765951 0.726335 Na\n0.717764 0.734049 0.226335 Na\n0.217764 0.265951 0.773665 Na\n0.827667 0.253404 0.474978 Na\n0.327667 0.746596 0.525022 Na\n0.327667 0.753404 0.025022 Na\n0.827667 0.246596 0.974978 Na\n0.510954 0.995488 0.370838 Co\n0.010954 0.004512 0.629162 Co\n0.010954 0.495488 0.129162 Co\n0.510954 0.504512 0.870838 Co\n0.536794 0.497148 0.380567 Co\n0.036794 0.502852 0.619433 Co\n0.036794 0.997148 0.119433 Co\n0.536794 0.002852 0.880567 Co\n0.887142 0.450228 0.309393 P\n0.387142 0.549772 0.690607 P\n0.387142 0.950228 0.190607 P\n0.887142 0.049772 0.809393 P\n0.172549 0.454521 0.438394 P\n0.672549 0.545479 0.561606 P\n0.672549 0.954521 0.061606 P\n0.172549 0.045479 0.938394 P\n0.147534 0.033738 0.447243 P\n0.647534 0.966262 0.552757 P\n0.647534 0.533738 0.052757 P\n0.147534 0.466262 0.947243 P\n0.886213 0.023457 0.304345 P\n0.386213 0.976543 0.695655 P\n0.386213 0.523457 0.195655 P\n0.886213 0.476543 0.804345 P\n0.060783 0.398432 0.357483 O\n0.560783 0.601568 0.642517 O\n0.560783 0.898432 0.142517 O\n0.060783 0.101568 0.857483 O\n0.737575 0.384889 0.357290 O\n0.237575 0.615111 0.642710 O\n0.237575 0.884889 0.142710 O\n0.737575 0.115111 0.857290 O\n0.906450 0.388668 0.220245 O\n0.406450 0.611332 0.779755 O\n0.406450 0.888668 0.279755 O\n0.906450 0.111332 0.720245 O\n0.881912 0.595291 0.312005 O\n0.381912 0.404709 0.687995 O\n0.381912 0.095291 0.187995 O\n0.881912 0.904709 0.812005 O\n0.174787 0.599614 0.435017 O\n0.674787 0.400386 0.564983 O\n0.674787 0.099614 0.064983 O\n0.174787 0.900386 0.935017 O\n0.347138 0.389113 0.422987 O\n0.847138 0.610887 0.577013 O\n0.847138 0.889113 0.077013 O\n0.347138 0.110887 0.922987 O\n0.087777 0.394873 0.518200 O\n0.587777 0.605127 0.481800 O\n0.587777 0.894873 0.981800 O\n0.087777 0.105127 0.018200 O\n0.985101 0.081886 0.388684 O\n0.485101 0.918114 0.611316 O\n0.485101 0.581886 0.111316 O\n0.985101 0.418114 0.888684 O\n0.110243 0.102140 0.532820 O\n0.610243 0.897860 0.467180 O\n0.610243 0.602140 0.967180 O\n0.110243 0.397860 0.032820 O\n0.148189 0.888650 0.452031 O\n0.648189 0.111350 0.547969 O\n0.648189 0.388650 0.047969 O\n0.148189 0.611350 0.952031 O\n0.306371 0.095601 0.405363 O\n0.806371 0.904399 0.594637 O\n0.806371 0.595601 0.094637 O\n0.306371 0.404399 0.905363 O\n0.706171 0.082333 0.313969 O\n0.206171 0.917667 0.686031 O\n0.206171 0.582333 0.186031 O\n0.706171 0.417667 0.813969 O\n0.977997 0.086880 0.227714 O\n0.477997 0.913120 0.772286 O\n0.477997 0.586880 0.272286 O\n0.977997 0.413120 0.727714 O\n0.894262 0.878292 0.305999 O\n0.394262 0.121708 0.694001 O\n0.394262 0.378292 0.194001 O\n0.894262 0.621708 0.805999 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Na",
"Co",
"P",
"O"
],
"chemical_system": "Co-Na-O-P",
"density": 2.908538810489827,
"density_atomic": 0.07537493120432712,
"volume": 1273.633003256245,
"volume_molar": 7.989580439781922,
"formula_full": "Na16 Co8 P16 O56",
"formula_reduced": "Na2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -679.04592819,
"energy_per_atom": -7.073395085312501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -627.46992819,
"band_gap": 3.3221,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.001542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.165000Z",
"spacegroup": 33
},
{
"id": "mp-1235188",
"created_at": "2022-09-04T14:39:34.737748Z",
"structure_string": "Sr2 Li1 Zr1 Cr1 O6\n1.0\n-2.848400 -2.845116 4.019858\n-3.242326 2.845373 -4.304864\n2.844197 -2.844660 -4.022481\nSr Li Zr Cr O\n2 1 1 1 6\ndirect\n0.525614 0.288903 0.762957 Sr\n0.587633 0.882138 0.294183 Sr\n0.260479 0.391452 0.130339 Li\n0.007780 0.512057 0.503993 Zr\n0.970948 0.956743 0.985556 Cr\n0.985589 0.225153 0.239197 O\n0.980121 0.729178 0.749483 O\n0.478735 0.225994 0.239552 O\n0.498278 0.727402 0.748970 O\n0.979692 0.728379 0.229973 O\n0.985547 0.225458 0.746747 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Zr",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Sr-Zr",
"density": 4.860410111178744,
"density_atomic": 0.07640548706638467,
"volume": 143.96871772367192,
"volume_molar": 7.881817119715083,
"formula_full": "Sr2 Li1 Zr1 Cr1 O6",
"formula_reduced": "Sr2LiZrCrO6",
"formula_anonymous": "ABCD2E6",
"energy": -85.22466501,
"energy_per_atom": -7.747696819090908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.10366501,
"band_gap": 3.0192,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9993505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.164000Z",
"spacegroup": 160
}
]
}