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{
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"created_at": "2022-09-04T14:44:42.462552Z",
"structure_string": "Li4 Al2 Co2 O8\n1.0\n5.003307 0.000000 0.000000\n0.000000 5.503017 0.000000\n0.000000 0.000000 6.240762\nLi Al Co O\n4 2 2 8\ndirect\n0.992739 0.335290 0.249315 Li\n0.492739 0.664710 0.250685 Li\n0.992739 0.335290 0.750685 Li\n0.492739 0.664710 0.749315 Li\n0.498884 0.157540 0.000000 Al\n0.998884 0.842460 0.500000 Al\n0.994491 0.828961 0.000000 Co\n0.494491 0.171039 0.500000 Co\n0.855178 0.148437 0.000000 O\n0.371913 0.854739 0.000000 O\n0.897028 0.687151 0.261501 O\n0.397028 0.312849 0.238499 O\n0.871913 0.145261 0.500000 O\n0.355178 0.851563 0.500000 O\n0.397028 0.312849 0.761501 O\n0.897028 0.687151 0.738499 O\n",
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{
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"structure_string": "Li2 Ni2 P2 O8\n1.0\n2.422242 -4.195364 0.000030\n4.843994 -0.000135 -0.000024\n2.421878 1.398286 7.842710\nLi Ni P O\n2 2 2 8\ndirect\n0.005017 0.989974 0.015063 Li\n0.570528 0.858922 0.711682 Li\n0.126244 0.747435 0.379115 Ni\n0.449355 0.101409 0.347525 Ni\n0.862683 0.274673 0.588052 P\n0.712799 0.574359 0.138433 P\n0.926380 0.147207 0.779033 O\n0.649219 0.701587 0.947455 O\n0.542624 0.636445 0.519814 O\n0.754505 0.826282 0.206587 O\n0.820894 0.022942 0.519771 O\n0.032903 0.212597 0.206653 O\n0.419245 0.547876 0.206645 O\n0.156137 0.301233 0.519762 O\n",
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{
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"structure_string": "Li4 Fe1 Co3 O8\n1.0\n5.079822 0.000000 0.000000\n0.030683 5.540239 0.000000\n0.003609 0.030351 6.406773\nLi Fe Co O\n4 1 3 8\ndirect\n0.997164 0.082608 0.623466 Li\n0.495356 0.417371 0.125069 Li\n0.996351 0.581407 0.875324 Li\n0.495991 0.917976 0.375328 Li\n0.497758 0.921761 0.874177 Fe\n0.999728 0.081119 0.128831 Co\n0.494284 0.418477 0.626183 Co\n0.997211 0.579246 0.374724 Co\n0.370599 0.076700 0.118589 O\n0.393461 0.095298 0.629371 O\n0.896401 0.404644 0.136998 O\n0.866445 0.424612 0.613003 O\n0.367732 0.576543 0.385862 O\n0.390462 0.591855 0.861302 O\n0.893350 0.903850 0.363562 O\n0.874106 0.926532 0.888210 O\n",
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{
"id": "mp-754124",
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"structure_string": "Sc4 Co4 O12\n1.0\n5.011550 0.000105 0.011868\n0.000119 5.409577 -0.000078\n0.017416 -0.000111 7.655550\nSc Co O\n4 4 12\ndirect\n0.023535 0.923840 0.751762 Sc\n0.476518 0.423838 0.748229 Sc\n0.523481 0.576162 0.251772 Sc\n0.976465 0.076160 0.248238 Sc\n0.000000 0.500000 0.500000 Co\n0.500001 0.000000 0.000000 Co\n0.999999 0.500000 0.000000 Co\n0.500000 0.999999 0.500000 Co\n0.145392 0.436268 0.250191 O\n0.354563 0.936273 0.249817 O\n0.645436 0.063727 0.750183 O\n0.854608 0.563732 0.749809 O\n0.195600 0.183119 0.573654 O\n0.194348 0.182125 0.929985 O\n0.304418 0.683100 0.926359 O\n0.305666 0.682137 0.570019 O\n0.694334 0.317861 0.429981 O\n0.695582 0.316901 0.073640 O\n0.805652 0.817877 0.070014 O\n0.804400 0.816879 0.426346 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:59.849179Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n5.265694 0.000000 0.000000\n1.441380 7.791206 0.000000\n0.461085 0.283979 8.758111\nLi Co P O\n2 4 4 16\ndirect\n0.882965 0.026114 0.355676 Li\n0.176191 0.448337 0.772270 Li\n0.756736 0.810621 0.902362 Co\n0.681823 0.322381 0.557192 Co\n0.305800 0.681868 0.440624 Co\n0.241257 0.202916 0.089512 Co\n0.762471 0.712893 0.570293 P\n0.764064 0.213349 0.896909 P\n0.236635 0.795883 0.102089 P\n0.237737 0.282797 0.435603 P\n0.941935 0.805288 0.466061 O\n0.989132 0.734204 0.051504 O\n0.878406 0.667518 0.731091 O\n0.746667 0.537534 0.494722 O\n0.823533 0.026708 0.838572 O\n0.484651 0.811293 0.579622 O\n0.599644 0.327149 0.771660 O\n0.603813 0.223828 0.048170 O\n0.415264 0.804000 0.954740 O\n0.371450 0.669651 0.220981 O\n0.522582 0.174460 0.438714 O\n0.152569 0.978686 0.167127 O\n0.274667 0.439047 0.534295 O\n0.156072 0.333990 0.274530 O\n0.021152 0.280857 0.910342 O\n0.035985 0.187847 0.520960 O\n",
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{
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"structure_string": "Ba3 Hf2 O7\n1.0\n-2.100857 2.100857 11.001399\n2.100857 -2.100857 11.001399\n2.100857 2.100857 -11.001399\nBa Hf O\n3 2 7\ndirect\n0.500000 0.500000 0.000000 Ba\n0.685789 0.685789 0.000000 Ba\n0.314211 0.314211 0.000000 Ba\n0.903408 0.903408 0.000000 Hf\n0.096592 0.096592 0.000000 Hf\n0.000000 0.000000 0.000000 O\n0.095633 0.595633 0.500000 O\n0.404367 0.904367 0.500000 O\n0.808477 0.808477 0.000000 O\n0.191523 0.191523 0.000000 O\n0.595633 0.095633 0.500000 O\n0.904367 0.404367 0.500000 O\n",
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{
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"structure_string": "Li3 Cr1 Fe4 O8\n1.0\n0.042218 3.141443 -5.138113\n1.761158 -2.601686 -5.138113\n-5.207126 1.570294 -2.525866\nLi Cr Fe O\n3 1 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.482190 0.260665 0.778474 O\n0.981357 0.248270 0.766512 O\n0.481758 0.747868 0.766512 O\n0.993778 0.752266 0.758488 O\n0.006222 0.247734 0.241512 O\n0.518242 0.252132 0.233488 O\n0.018643 0.751730 0.233488 O\n0.517810 0.739335 0.221526 O\n",
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"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.572803189520809,
"density_atomic": 0.1038696257242036,
"volume": 154.03925727511017,
"volume_molar": 5.797788061728546,
"formula_full": "Li3 Cr1 Fe4 O8",
"formula_reduced": "Li3Cr(FeO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -118.70095433,
"energy_per_atom": -7.418809645625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.18195433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.934000Z",
"spacegroup": 12
}
]
}