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{
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{
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{
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"structure_string": "Cr2 I4\n1.0\n1.975581 -4.020933 0.000000\n1.975581 4.020933 0.000000\n0.000000 0.000000 14.657472\nCr I\n2 4\ndirect\n0.795347 0.204653 0.876414 Cr\n0.204653 0.795347 0.376414 Cr\n0.208901 0.791099 0.756592 I\n0.791099 0.208901 0.256592 I\n0.586805 0.413195 0.487994 I\n0.413195 0.586805 0.987994 I\n",
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{
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"structure_string": "Na1 Tl1 O2\n1.0\n5.666209 -1.707923 0.000000\n5.666209 1.707923 0.000000\n5.151403 0.000000 2.913070\nNa Tl O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.741766 0.741766 0.741766 O\n0.258234 0.258234 0.258234 O\n",
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{
"id": "mp-1179258",
"created_at": "2022-09-04T14:41:16.785175Z",
"structure_string": "Sr4 Ca2 W2 O12\n1.0\n5.908429 0.000000 0.000000\n0.000000 5.965679 0.000000\n0.000000 0.000000 8.375125\nSr Ca W O\n4 2 2 12\ndirect\n0.000000 0.516291 0.254576 Sr\n0.500000 0.990695 0.248230 Sr\n0.000000 0.516291 0.745424 Sr\n0.500000 0.990695 0.751770 Sr\n0.500000 0.472758 0.000000 Ca\n0.000000 0.996899 0.500000 Ca\n0.000000 0.968128 0.000000 W\n0.500000 0.491447 0.500000 W\n0.269176 0.725857 0.500000 O\n0.264352 0.263610 0.500000 O\n0.000000 0.958413 0.232661 O\n0.000000 0.958413 0.767339 O\n0.500000 0.484238 0.732188 O\n0.222770 0.723579 0.000000 O\n0.730824 0.725857 0.500000 O\n0.777230 0.723579 0.000000 O\n0.755142 0.182701 0.000000 O\n0.735648 0.263610 0.500000 O\n0.500000 0.484238 0.267812 O\n0.244858 0.182701 0.000000 O\n",
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"structure_string": "Ca2 W4 O12\n1.0\n-5.518685 0.000000 0.000000\n-0.000730 -5.583033 0.000000\n-0.003211 -0.028341 7.816473\nCa W O\n2 4 12\ndirect\n0.508501 0.540328 0.250853 Ca\n0.008552 0.955896 0.749410 Ca\n0.501499 0.003154 0.998754 W\n0.000247 0.493753 0.999675 W\n0.001084 0.497774 0.498733 W\n0.499309 0.007196 0.498971 W\n0.703350 0.297315 0.458028 O\n0.197955 0.213168 0.539737 O\n0.795874 0.770464 0.029233 O\n0.280510 0.711374 0.975266 O\n0.283110 0.720104 0.529782 O\n0.791076 0.775679 0.472851 O\n0.190324 0.213071 0.958738 O\n0.710473 0.300368 0.039876 O\n0.079818 0.484698 0.244879 O\n0.574448 0.015018 0.743845 O\n0.449582 0.983549 0.255598 O\n0.946466 0.517149 0.755663 O\n",
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"id": "mp-562076",
"created_at": "2022-09-04T14:41:16.818375Z",
"structure_string": "Nb4 Co2 P12 O42\n1.0\n8.078581 0.000000 0.000000\n0.000000 6.633459 0.000000\n0.000000 6.479222 15.670594\nNb Co P O\n4 2 12 42\ndirect\n0.478631 0.702781 0.333265 Nb\n0.021369 0.702781 0.833265 Nb\n0.978631 0.297219 0.166735 Nb\n0.521369 0.297219 0.666735 Nb\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.384310 0.796372 0.516696 P\n0.607036 0.551088 0.165575 P\n0.396661 0.179233 0.160871 P\n0.603339 0.820767 0.839129 P\n0.892964 0.551088 0.665575 P\n0.896661 0.820767 0.339129 P\n0.115690 0.796372 0.016696 P\n0.615690 0.203628 0.483304 P\n0.107036 0.448912 0.334425 P\n0.392964 0.448912 0.834425 P\n0.884310 0.203628 0.983304 P\n0.103339 0.179233 0.660871 P\n0.926242 0.627363 0.739873 O\n0.706459 0.795968 0.352755 O\n0.782176 0.167812 0.454215 O\n0.553385 0.595538 0.830601 O\n0.743715 0.391255 0.691088 O\n0.073492 0.003073 0.752344 O\n0.426242 0.372637 0.760127 O\n0.130218 0.269220 0.418890 O\n0.573492 0.996927 0.747656 O\n0.053385 0.404462 0.669399 O\n0.073758 0.372637 0.260127 O\n0.426508 0.003073 0.252344 O\n0.573758 0.627363 0.239873 O\n0.475842 0.601261 0.584149 O\n0.024158 0.601261 0.084149 O\n0.926508 0.996927 0.247656 O\n0.007932 0.140276 0.593487 O\n0.369782 0.269220 0.918890 O\n0.243715 0.608745 0.808912 O\n0.869782 0.730780 0.581110 O\n0.610089 0.233651 0.569903 O\n0.217824 0.832188 0.545785 O\n0.110089 0.766349 0.930097 O\n0.282176 0.832188 0.045785 O\n0.717824 0.167812 0.954215 O\n0.946615 0.595538 0.330601 O\n0.992068 0.859724 0.406513 O\n0.293541 0.204032 0.647245 O\n0.206459 0.204032 0.147245 O\n0.492068 0.140276 0.093487 O\n0.256285 0.608745 0.308912 O\n0.756285 0.391255 0.191088 O\n0.446615 0.404462 0.169399 O\n0.389911 0.766349 0.430097 O\n0.793541 0.795968 0.852755 O\n0.507932 0.859724 0.906513 O\n0.630218 0.730780 0.081110 O\n0.524158 0.398739 0.415851 O\n0.500000 0.000000 0.500000 O\n0.889911 0.233651 0.069903 O\n0.000000 0.000000 0.000000 O\n0.975842 0.398739 0.915851 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Nb",
"Co",
"P",
"O"
],
"chemical_system": "Co-Nb-O-P",
"density": 3.0316124233613864,
"density_atomic": 0.07144809577182094,
"volume": 839.7704564669999,
"volume_molar": 8.428693158222877,
"formula_full": "Nb4 Co2 P12 O42",
"formula_reduced": "Nb2Co(P2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -486.6461542,
"energy_per_atom": -8.110769236666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.5161542,
"band_gap": 1.1986,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0012715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.148000Z",
"spacegroup": 14
}
]
}