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{
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{
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{
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{
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"structure_string": "Mg6 Cr1 C1 O8\n1.0\n8.970514 0.000000 0.000000\n0.000000 4.175378 0.000000\n0.000000 0.000000 4.175378\nMg Cr C O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260050 0.000000 0.500000 Mg\n0.739950 0.000000 0.500000 Mg\n0.260050 0.500000 0.000000 Mg\n0.739950 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 C\n0.221447 0.000000 0.000000 O\n0.778553 0.000000 0.000000 O\n0.253116 0.500000 0.500000 O\n0.746884 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Mg6 Cr1 C1 O8",
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{
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"structure_string": "Pr4 Tl2\n1.0\n2.812873 -4.872039 0.000000\n2.812873 4.872039 0.000000\n0.000000 0.000000 7.005111\nPr Tl\n4 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.666667 0.333333 0.250000 Pr\n0.333333 0.666667 0.750000 Pr\n0.000000 0.000000 0.500000 Pr\n0.333333 0.666667 0.250000 Tl\n0.666667 0.333333 0.750000 Tl\n",
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{
"id": "mp-1095473",
"created_at": "2022-09-04T14:44:13.701049Z",
"structure_string": "Pb4 Cl4 O4\n1.0\n3.877681 0.000000 0.000000\n0.000000 6.983523 0.000000\n0.000000 0.000000 9.190289\nPb Cl O\n4 4 4\ndirect\n0.250000 0.191772 0.921355 Pb\n0.250000 0.691772 0.578645 Pb\n0.750000 0.808228 0.078645 Pb\n0.750000 0.308228 0.421355 Pb\n0.750000 0.526454 0.827196 Cl\n0.750000 0.026454 0.672804 Cl\n0.250000 0.473546 0.172804 Cl\n0.250000 0.973546 0.327196 Cl\n0.250000 0.369630 0.536656 O\n0.250000 0.869630 0.963344 O\n0.750000 0.630370 0.463344 O\n0.750000 0.130370 0.036656 O\n",
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{
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"structure_string": "P20 N20 F40\n1.0\n14.954022 0.000000 0.000000\n0.000000 7.622779 0.000000\n0.000000 4.871616 11.093991\nP N F\n20 20 40\ndirect\n0.638763 0.538674 0.055756 P\n0.761461 0.010018 0.172614 P\n0.562064 0.401256 0.297561 P\n0.392497 0.989041 0.677336 P\n0.437936 0.598744 0.702439 P\n0.261461 0.989982 0.327386 P\n0.062064 0.598744 0.202439 P\n0.937936 0.401256 0.797561 P\n0.107503 0.989041 0.177336 P\n0.157517 0.761361 0.534589 P\n0.657517 0.238639 0.965411 P\n0.342483 0.761361 0.034589 P\n0.238539 0.989982 0.827386 P\n0.607503 0.010959 0.322664 P\n0.361237 0.461326 0.944244 P\n0.138763 0.461326 0.444244 P\n0.738539 0.010018 0.672614 P\n0.861237 0.538674 0.555756 P\n0.892497 0.010959 0.822664 P\n0.842483 0.238639 0.465411 P\n0.272263 0.916842 0.960910 N\n0.888704 0.371119 0.519333 N\n0.294583 0.964724 0.726113 N\n0.772263 0.083158 0.539090 N\n0.103185 0.457788 0.324450 N\n0.603185 0.542212 0.175550 N\n0.440726 0.820298 0.660977 N\n0.794583 0.035276 0.773887 N\n0.396815 0.457788 0.824450 N\n0.388704 0.628881 0.980667 N\n0.559274 0.179702 0.339023 N\n0.896815 0.542212 0.675550 N\n0.727737 0.083158 0.039090 N\n0.611296 0.371119 0.019333 N\n0.059274 0.820298 0.160977 N\n0.705417 0.035276 0.273887 N\n0.205417 0.964724 0.226113 N\n0.111296 0.628881 0.480667 N\n0.227737 0.916842 0.460910 N\n0.940726 0.179702 0.839023 N\n0.144817 0.901532 0.825641 F\n0.112200 0.266471 0.547516 F\n0.535444 0.532666 0.694122 F\n0.612200 0.733529 0.952484 F\n0.605462 0.450312 0.399089 F\n0.395988 0.163363 0.553013 F\n0.700516 0.359597 0.840049 F\n0.104012 0.163363 0.053013 F\n0.464556 0.467334 0.305878 F\n0.257083 0.435561 0.949221 F\n0.954622 0.932237 0.748672 F\n0.710366 0.796564 0.710175 F\n0.105462 0.549688 0.100911 F\n0.289634 0.203436 0.289825 F\n0.081099 0.860540 0.574976 F\n0.604012 0.836637 0.446987 F\n0.581099 0.139460 0.925024 F\n0.299484 0.640403 0.159951 F\n0.918901 0.139460 0.425024 F\n0.355183 0.901532 0.325641 F\n0.387800 0.266471 0.047516 F\n0.045378 0.067763 0.251328 F\n0.894538 0.450312 0.899089 F\n0.210366 0.203436 0.789825 F\n0.545378 0.932237 0.248672 F\n0.964556 0.532666 0.194122 F\n0.789634 0.796564 0.210175 F\n0.895988 0.836637 0.946987 F\n0.394538 0.549688 0.600911 F\n0.757083 0.564439 0.550779 F\n0.200516 0.640403 0.659951 F\n0.742917 0.564439 0.050779 F\n0.242917 0.435561 0.449221 F\n0.887800 0.733529 0.452484 F\n0.855183 0.098468 0.174359 F\n0.035444 0.467334 0.805878 F\n0.454622 0.067763 0.751328 F\n0.644817 0.098468 0.674359 F\n0.799484 0.359597 0.340049 F\n0.418901 0.860540 0.074976 F\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "F-N-P",
"density": 2.1791095982484094,
"density_atomic": 0.06326023977262653,
"volume": 1264.6174008751855,
"volume_molar": 9.519629994519642,
"formula_full": "P20 N20 F40",
"formula_reduced": "PNF2",
"formula_anonymous": "ABC2",
"energy": -515.6002183,
"energy_per_atom": -6.4450027287500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.9002183,
"band_gap": 5.6084,
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"is_magnetic": false,
"total_magnetization": 0.0004623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.085000Z",
"spacegroup": 14
},
{
"id": "mp-778012",
"created_at": "2022-09-04T14:44:13.690166Z",
"structure_string": "Li3 Fe2 Sb1 O6\n1.0\n1.557944 6.566213 0.000000\n-1.557944 6.566213 0.000000\n0.000000 1.498416 6.126696\nLi Fe Sb O\n3 2 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.171560 0.171560 0.193056 Li\n0.828440 0.828440 0.806944 Li\n0.172421 0.172421 0.640424 Fe\n0.827579 0.827579 0.359576 Fe\n0.500000 0.500000 0.000000 Sb\n0.653941 0.653941 0.900447 O\n0.340600 0.340600 0.576577 O\n0.346059 0.346059 0.099553 O\n0.006389 0.006389 0.214430 O\n0.993611 0.993611 0.785570 O\n0.659400 0.659400 0.423423 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O-Sb",
"density": 4.640108747654618,
"density_atomic": 0.09573221536248408,
"volume": 125.34965324434148,
"volume_molar": 6.290610467121792,
"formula_full": "Li3 Fe2 Sb1 O6",
"formula_reduced": "Li3Fe2SbO6",
"formula_anonymous": "AB2C3D6",
"energy": -79.15441441,
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"updated_at": "2021-11-28T01:36:26.178000Z",
"spacegroup": 12
}
]
}