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{
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{
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{
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{
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"structure_string": "Li5 Mn8 B8 O24\n1.0\n-5.267437 0.000000 0.000000\n-0.026365 -9.146904 0.000000\n2.512138 4.291712 10.330186\nLi Mn B O\n5 8 8 24\ndirect\n0.998398 0.972696 0.827250 Li\n0.718823 0.734780 0.314667 Li\n0.520709 0.496473 0.843753 Li\n0.232556 0.264577 0.346959 Li\n0.218450 0.224216 0.601924 Li\n0.758336 0.429638 0.378275 Mn\n0.735838 0.040145 0.611772 Mn\n0.454984 0.153909 0.119288 Mn\n0.524794 0.861301 0.874073 Mn\n0.255622 0.938379 0.362184 Mn\n0.012565 0.642121 0.114622 Mn\n0.236980 0.580474 0.623312 Mn\n0.021057 0.329576 0.870933 Mn\n0.953707 0.329313 0.142605 B\n0.773417 0.108485 0.381167 B\n0.731749 0.384948 0.620697 B\n0.481782 0.813723 0.112899 B\n0.517708 0.175385 0.863448 B\n0.262499 0.601027 0.363070 B\n0.253371 0.902224 0.634969 B\n0.029501 0.683860 0.876652 B\n0.726614 0.357516 0.191263 O\n0.642069 0.705910 0.132214 O\n0.844056 0.472933 0.563854 O\n0.887366 0.280963 0.661229 O\n0.545098 0.918910 0.057755 O\n0.936537 0.574361 0.921687 O\n0.668728 0.983028 0.401995 O\n0.887820 0.805637 0.870645 O\n0.600016 0.209444 0.343922 O\n0.754928 0.134706 0.832343 O\n0.521940 0.606077 0.370383 O\n0.483741 0.404105 0.639678 O\n0.243821 0.832780 0.152498 O\n0.432858 0.812099 0.686237 O\n0.336437 0.992872 0.574079 O\n0.113502 0.222607 0.164879 O\n0.401704 0.304925 0.854884 O\n0.003912 0.413832 0.070361 O\n0.099061 0.693863 0.307771 O\n0.386504 0.075398 0.905900 O\n0.146378 0.507478 0.413443 O\n0.263600 0.659757 0.835967 O\n0.038257 0.135038 0.399123 O\n0.004433 0.894584 0.646090 O\n",
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{
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"created_at": "2022-09-04T14:39:43.113927Z",
"structure_string": "Co4 P4 O14\n1.0\n-0.028665 0.006987 5.339146\n8.988032 -0.031403 -1.243867\n-0.920920 5.113332 -1.296218\nCo P O\n4 4 14\ndirect\n0.688006 0.750322 0.309905 Co\n0.311331 0.249294 0.689421 Co\n0.687420 0.251077 0.313896 Co\n0.313175 0.749704 0.686124 Co\n0.217426 0.453063 0.215947 P\n0.216729 0.953000 0.217240 P\n0.783240 0.046974 0.782924 P\n0.782652 0.546931 0.783950 P\n0.000004 0.999980 0.000075 O\n0.000027 0.500006 0.000041 O\n0.621549 0.394169 0.624038 O\n0.622828 0.894100 0.621718 O\n0.377691 0.105863 0.377918 O\n0.378119 0.605728 0.376556 O\n0.926978 0.139189 0.622149 O\n0.926663 0.639412 0.624246 O\n0.378800 0.361147 0.073175 O\n0.376476 0.860319 0.073872 O\n0.073251 0.360316 0.375406 O\n0.073086 0.861017 0.378323 O\n0.623061 0.139379 0.926111 O\n0.621490 0.639011 0.926963 O\n",
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{
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{
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{
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"id": "mp-1640067",
"created_at": "2022-09-04T14:39:25.977018Z",
"structure_string": "Li4 Fe2 Co4 O12\n1.0\n2.509550 4.327156 0.426353\n0.381542 0.751358 10.065556\n5.024491 0.012541 0.194023\nLi Fe Co O\n4 2 4 12\ndirect\n0.064432 0.751669 0.661755 Li\n0.270618 0.249058 0.671077 Li\n0.734708 0.752955 0.359116 Li\n0.916440 0.245405 0.353729 Li\n0.006308 0.999597 0.994981 Fe\n0.498557 0.500292 0.002921 Fe\n0.164898 0.500174 0.668514 Co\n0.666906 0.000546 0.661197 Co\n0.342000 0.998934 0.319745 Co\n0.832595 0.499927 0.334059 Co\n0.108497 0.603598 0.009130 O\n0.309426 0.107795 0.975994 O\n0.702472 0.896468 0.981380 O\n0.883088 0.396293 0.004814 O\n0.009466 0.891015 0.352523 O\n0.179651 0.396254 0.349469 O\n0.467923 0.604300 0.352512 O\n0.633075 0.107943 0.356540 O\n0.965998 0.102954 0.644884 O\n0.391230 0.894106 0.649967 O\n0.539307 0.396988 0.646312 O\n0.812405 0.603729 0.649380 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.340920827885901,
"density_atomic": 0.10139927776961392,
"volume": 216.96407000043433,
"volume_molar": 5.9390371336595855,
"formula_full": "Li4 Fe2 Co4 O12",
"formula_reduced": "Li2Fe(CoO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -148.01224933,
"energy_per_atom": -6.727829515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.70424933,
"band_gap": 0.5655000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9719209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.682000Z",
"spacegroup": 5
},
{
"id": "mp-8424",
"created_at": "2022-09-04T14:39:14.102800Z",
"structure_string": "Li8 Pr1 O6\n1.0\n5.854236 -2.863301 0.000000\n5.854236 2.863301 0.000000\n4.453798 0.000000 4.757547\nLi Pr O\n8 1 6\ndirect\n0.371259 0.371259 0.371259 Li\n0.904716 0.500525 0.221740 Li\n0.500525 0.221740 0.904716 Li\n0.221740 0.904716 0.500525 Li\n0.095284 0.499475 0.778260 Li\n0.499475 0.778260 0.095284 Li\n0.628741 0.628741 0.628741 Li\n0.778260 0.095284 0.499475 Li\n0.000000 0.000000 0.000000 Pr\n0.886222 0.243989 0.600583 O\n0.399417 0.113778 0.756011 O\n0.113778 0.756011 0.399417 O\n0.243989 0.600583 0.886222 O\n0.600583 0.886222 0.243989 O\n0.756011 0.399417 0.113778 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Pr",
"O"
],
"chemical_system": "Li-O-Pr",
"density": 3.0445544964887277,
"density_atomic": 0.09404613346424649,
"volume": 159.49619030007807,
"volume_molar": 6.403390057805446,
"formula_full": "Li8 Pr1 O6",
"formula_reduced": "Li8PrO6",
"formula_anonymous": "AB6C8",
"energy": -82.95129505,
"energy_per_atom": -5.530086336666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.82929505,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9986037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.682000Z",
"spacegroup": 148
}
]
}