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{
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{
"id": "mp-705553",
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"elements": [
"Fe",
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],
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"density": 5.415711453845748,
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"volume": 516.4686557619616,
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"formula_full": "Fe23 O25",
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},
{
"id": "mp-530214",
"created_at": "2022-09-04T14:47:14.386033Z",
"structure_string": "Fe16 Ni8 O32\n1.0\n3.012299 5.181121 0.000000\n-3.012299 5.181121 0.000000\n0.000000 3.599806 19.597655\nFe Ni O\n16 8 32\ndirect\n0.691398 0.691398 0.938400 Fe\n0.722213 0.217410 0.845828 Fe\n0.439195 0.439195 0.689430 Fe\n0.496468 0.496468 0.499200 Fe\n0.344595 0.344595 0.970001 Fe\n0.217410 0.722213 0.845828 Fe\n0.470449 0.966006 0.592715 Fe\n0.190242 0.190242 0.437166 Fe\n0.247538 0.247538 0.249769 Fe\n0.092822 0.092822 0.722267 Fe\n0.966006 0.470449 0.592715 Fe\n0.219180 0.719027 0.343068 Fe\n0.941097 0.941097 0.186345 Fe\n0.719027 0.219180 0.343068 Fe\n0.973250 0.469683 0.092620 Fe\n0.469683 0.973250 0.092620 Fe\n0.998756 0.998756 0.000607 Ni\n0.749286 0.749286 0.748381 Ni\n0.216884 0.216884 0.844997 Ni\n0.966992 0.966992 0.593390 Ni\n0.718891 0.718891 0.343273 Ni\n0.844504 0.844504 0.468597 Ni\n0.468879 0.468879 0.092423 Ni\n0.593972 0.593972 0.217107 Ni\n0.521316 0.056185 0.908180 O\n0.056185 0.521316 0.908180 O\n0.407555 0.407555 0.787430 O\n0.272432 0.800690 0.656362 O\n0.521371 0.521371 0.906767 O\n0.915649 0.915649 0.786566 O\n0.800690 0.272432 0.656362 O\n0.380786 0.912238 0.783546 O\n0.155081 0.155081 0.537435 O\n0.027917 0.027917 0.900293 O\n0.660504 0.660504 0.533534 O\n0.271827 0.271827 0.654854 O\n0.036781 0.546632 0.406063 O\n0.912238 0.380786 0.783546 O\n0.546632 0.036781 0.406063 O\n0.900298 0.900298 0.287421 O\n0.777650 0.777650 0.646125 O\n0.140786 0.657588 0.532672 O\n0.024910 0.024910 0.402686 O\n0.657588 0.140786 0.532672 O\n0.780619 0.296677 0.152470 O\n0.412335 0.412335 0.284921 O\n0.891002 0.401353 0.281671 O\n0.658685 0.658685 0.036142 O\n0.296677 0.780619 0.152470 O\n0.537707 0.537707 0.398952 O\n0.175008 0.175008 0.032502 O\n0.401353 0.891002 0.281671 O\n0.777951 0.777951 0.151290 O\n0.623323 0.167726 0.029975 O\n0.280678 0.280678 0.151388 O\n0.167726 0.623323 0.029975 O\n",
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"elements": [
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"density": 5.089856884328959,
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"formula_full": "Fe16 Ni8 O32",
"formula_reduced": "Fe2NiO4",
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"energy": -424.32130237,
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"updated_at": "2021-11-28T01:38:03.283000Z",
"spacegroup": 8
},
{
"id": "mp-765026",
"created_at": "2022-09-04T14:41:25.474496Z",
"structure_string": "Li24 Co24 Si24 O96\n1.0\n4.942275 -8.560272 0.000000\n4.942275 8.560272 0.000000\n0.000000 0.000000 24.167838\nLi Co Si O\n24 24 24 96\ndirect\n0.022808 0.974227 0.695494 Li\n0.035140 0.584388 0.035376 Li\n0.059370 0.456411 0.191902 Li\n0.051608 0.474523 0.847572 Li\n0.397041 0.940630 0.858569 Li\n0.422915 0.948392 0.514239 Li\n0.025773 0.048582 0.028827 Li\n0.048582 0.022808 0.862161 Li\n0.549247 0.964860 0.702042 Li\n0.415612 0.450753 0.368709 Li\n0.525477 0.577085 0.180906 Li\n0.543589 0.602959 0.525235 Li\n0.456411 0.397041 0.025235 Li\n0.474523 0.422915 0.680906 Li\n0.584388 0.549247 0.868709 Li\n0.450753 0.035140 0.202042 Li\n0.951418 0.977192 0.362161 Li\n0.974227 0.951418 0.528827 Li\n0.577085 0.051608 0.014239 Li\n0.602959 0.059370 0.358569 Li\n0.948392 0.525477 0.347572 Li\n0.940630 0.543589 0.691902 Li\n0.964860 0.415612 0.535376 Li\n0.977192 0.025773 0.195494 Li\n0.098149 0.820346 0.270908 Co\n0.080942 0.752042 0.916570 Co\n0.116237 0.742501 0.592905 Co\n0.305046 0.665589 0.754774 Co\n0.334411 0.639456 0.088107 Co\n0.360544 0.694954 0.421441 Co\n0.179654 0.277803 0.604241 Co\n0.257499 0.373736 0.926239 Co\n0.247958 0.328900 0.249904 Co\n0.626264 0.883763 0.259572 Co\n0.671100 0.919058 0.583237 Co\n0.277803 0.098149 0.437574 Co\n0.722197 0.901851 0.937574 Co\n0.328900 0.080942 0.083237 Co\n0.373736 0.116237 0.759572 Co\n0.752042 0.671100 0.749904 Co\n0.742501 0.626264 0.426239 Co\n0.820346 0.722197 0.104241 Co\n0.639456 0.305046 0.921441 Co\n0.665589 0.360544 0.588107 Co\n0.694954 0.334411 0.254774 Co\n0.883763 0.257499 0.092905 Co\n0.919058 0.247958 0.416570 Co\n0.901851 0.179654 0.770908 Co\n0.086393 0.783895 0.788205 Si\n0.074868 0.750258 0.466596 Si\n0.135665 0.770635 0.141575 Si\n0.278392 0.644638 0.296663 Si\n0.366245 0.721608 0.963329 Si\n0.355362 0.633755 0.629996 Si\n0.229365 0.365029 0.474908 Si\n0.216105 0.302497 0.121538 Si\n0.249742 0.324610 0.799930 Si\n0.634971 0.864335 0.808242 Si\n0.675390 0.925132 0.133263 Si\n0.697503 0.913607 0.454872 Si\n0.302497 0.086393 0.954872 Si\n0.324610 0.074868 0.633263 Si\n0.365029 0.135665 0.308242 Si\n0.750258 0.675390 0.299930 Si\n0.783895 0.697503 0.621538 Si\n0.770635 0.634971 0.974908 Si\n0.644638 0.366245 0.129996 Si\n0.633755 0.278392 0.463329 Si\n0.721608 0.355362 0.796663 Si\n0.864335 0.229365 0.641575 Si\n0.925132 0.249742 0.966596 Si\n0.913607 0.216105 0.288205 Si\n0.022610 0.761834 0.089812 O\n0.099031 0.928397 0.471469 O\n0.020277 0.676621 0.844996 O\n0.133593 0.962610 0.926116 O\n0.039459 0.750173 0.198709 O\n0.009614 0.661336 0.526411 O\n0.237417 0.953260 0.806708 O\n0.128980 0.671929 0.306395 O\n0.124821 0.680337 0.744617 O\n0.296002 0.944828 0.584984 O\n0.301626 0.940050 0.138374 O\n0.174921 0.628236 0.135105 O\n0.249089 0.771031 0.457145 O\n0.187671 0.609107 0.608301 O\n0.059950 0.361576 0.471707 O\n0.276863 0.767643 0.915966 O\n0.055172 0.351173 0.918318 O\n0.046740 0.284158 0.140041 O\n0.037390 0.170983 0.259450 O\n0.071603 0.170634 0.804803 O\n0.265939 0.676192 0.021296 O\n0.232357 0.509221 0.249300 O\n0.323808 0.589746 0.354629 O\n0.228969 0.478058 0.790478 O\n0.410254 0.734061 0.687962 O\n0.421436 0.812329 0.274968 O\n0.453315 0.825079 0.801772 O\n0.319663 0.444484 0.077951 O\n0.328071 0.457052 0.639728 O\n0.371764 0.546685 0.468438 O\n0.249827 0.289285 0.532043 O\n0.390893 0.578564 0.941635 O\n0.490779 0.723137 0.582633 O\n0.542948 0.871020 0.973062 O\n0.555516 0.875179 0.411284 O\n0.170983 0.133593 0.092783 O\n0.238166 0.260776 0.423145 O\n0.323379 0.343656 0.178329 O\n0.170634 0.099031 0.638136 O\n0.338664 0.348278 0.859744 O\n0.521942 0.750911 0.123812 O\n0.284158 0.237417 0.973374 O\n0.651722 0.990386 0.193078 O\n0.351173 0.296002 0.751651 O\n0.361576 0.301626 0.305040 O\n0.656344 0.979723 0.511663 O\n0.710715 0.960541 0.865376 O\n0.260776 0.022610 0.256478 O\n0.739224 0.977390 0.756478 O\n0.289285 0.039459 0.365376 O\n0.343656 0.020277 0.011663 O\n0.638424 0.698374 0.805040 O\n0.648827 0.703998 0.251651 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O\n0.703998 0.055172 0.084984 O\n0.875179 0.319663 0.244617 O\n0.871020 0.328071 0.806395 O\n0.762583 0.046740 0.306708 O\n0.990386 0.338664 0.026411 O\n0.960541 0.249827 0.698709 O\n0.866407 0.037390 0.426116 O\n0.979723 0.323379 0.344996 O\n0.900969 0.071603 0.971469 O\n0.977390 0.238166 0.589812 O\n",
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"density_atomic": 0.0821536783899257,
"volume": 2044.947996152068,
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"formula_full": "Li24 Co24 Si24 O96",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -1206.40299515,
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"updated_at": "2021-11-28T01:35:17.248000Z",
"spacegroup": 169
},
{
"id": "mp-1245257",
"created_at": "2022-09-04T14:45:10.511179Z",
"structure_string": "Cr32 O48\n1.0\n9.952483 -0.049835 -0.827094\n-0.081074 9.875496 0.320394\n-0.826563 0.321757 9.717287\nCr O\n32 48\ndirect\n0.895860 0.699383 0.601375 Cr\n0.680254 0.472294 0.455255 Cr\n0.133149 0.300938 0.864487 Cr\n0.311745 0.952415 0.349559 Cr\n0.399743 0.427939 0.133351 Cr\n0.797742 0.993913 0.208704 Cr\n0.287272 0.780129 0.712817 Cr\n0.288950 0.462063 0.653640 Cr\n0.321210 0.580250 0.410259 Cr\n0.592987 0.791018 0.996584 Cr\n0.861640 0.458989 0.800890 Cr\n0.969228 0.336674 0.138510 Cr\n0.689186 0.896812 0.443671 Cr\n0.511936 0.736966 0.271427 Cr\n0.112943 0.985975 0.818490 Cr\n0.586136 0.264251 0.726815 Cr\n0.606035 0.951591 0.728476 Cr\n0.891276 0.777495 0.953267 Cr\n0.069766 0.920745 0.504336 Cr\n0.118855 0.598815 0.921271 Cr\n0.253981 0.776098 0.087514 Cr\n0.983185 0.439374 0.475102 Cr\n0.085534 0.061743 0.133743 Cr\n0.674079 0.292806 0.041384 Cr\n0.855981 0.053758 0.913025 Cr\n0.557582 0.637470 0.652203 Cr\n0.758486 0.599888 0.193704 Cr\n0.299374 0.110304 0.622098 Cr\n0.397570 0.143844 0.005272 Cr\n0.211976 0.266058 0.354994 Cr\n0.877644 0.185594 0.598866 Cr\n0.554098 0.191724 0.375341 Cr\n0.191921 0.482598 0.787885 O\n0.488278 0.097698 0.661556 O\n0.935679 0.914053 0.815982 O\n0.046586 0.126695 0.925655 O\n0.736908 0.656971 0.999496 O\n0.056940 0.069837 0.624420 O\n0.205544 0.799951 0.879118 O\n0.694418 0.797655 0.216567 O\n0.279902 0.921340 0.559138 O\n0.275105 0.107266 0.822835 O\n0.573135 0.542626 0.220771 O\n0.246491 0.292221 0.576360 O\n0.523621 0.246116 0.169083 O\n0.116620 0.033094 0.339818 O\n0.034777 0.356606 0.326904 O\n0.937897 0.646127 0.802719 O\n0.311701 0.315211 0.987696 O\n0.307979 0.745909 0.294715 O\n0.444839 0.813520 0.084685 O\n0.473726 0.441152 0.708338 O\n0.817245 0.327934 0.462913 O\n0.834346 0.172197 0.081688 O\n0.162460 0.526478 0.492501 O\n0.717890 0.362476 0.861875 O\n0.881583 0.859422 0.468025 O\n0.329431 0.419380 0.309804 O\n0.089638 0.758466 0.619060 O\n0.357216 0.653166 0.604683 O\n0.016560 0.417526 0.957583 O\n0.533101 0.612535 0.451162 O\n0.675238 0.811693 0.624311 O\n0.748046 0.123982 0.723359 O\n0.740644 0.545944 0.639673 O\n0.262290 0.986117 0.131741 O\n0.502644 0.907115 0.360827 O\n0.056352 0.697599 0.062739 O\n0.491278 0.794129 0.796781 O\n0.553045 0.179272 0.918611 O\n0.927308 0.931586 0.085993 O\n0.147003 0.241649 0.160551 O\n0.798370 0.418219 0.151958 O\n0.849778 0.585218 0.410917 O\n0.290624 0.583417 0.051523 O\n0.715453 0.077683 0.372868 O\n0.714186 0.910127 0.908147 O\n0.576861 0.315275 0.517499 O\n0.967701 0.334624 0.703817 O\n0.364661 0.137820 0.402730 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Cr-O",
"density": 4.262878239741241,
"density_atomic": 0.08445156013581896,
"volume": 947.2885980003241,
"volume_molar": 7.130881596876258,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
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"energy": -706.66701424,
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},
{
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O\n0.451944 0.274549 0.688394 O\n0.404026 0.079937 0.285688 O\n0.477812 0.290483 0.361065 O\n0.680875 0.668721 0.723820 O\n0.707175 0.689738 0.965696 O\n0.800093 0.871272 0.829644 O\n0.497944 0.211111 0.806521 O\n0.675911 0.595974 0.619021 O\n0.726272 0.655807 0.299883 O\n0.806498 0.823136 0.518506 O\n0.836834 0.867177 0.176458 O\n0.638538 0.480466 0.844343 O\n0.519534 0.158072 0.511010 O\n0.556265 0.212004 0.149613 O\n0.655739 0.443735 0.482946 O\n0.630317 0.375117 0.237618 O\n0.713167 0.502056 0.139855 O\n0.624883 0.255199 0.904285 O\n0.812671 0.522188 0.694399 O\n0.822605 0.548056 0.021728 O\n0.928821 0.800093 0.662977 O\n0.744801 0.369683 0.570952 O\n0.969657 0.836834 0.009791 O\n0.920583 0.659389 0.922053 O\n0.983362 0.806498 0.351839 O\n0.857093 0.518537 0.346550 O\n0.661445 0.142907 0.679883 O\n0.963877 0.677040 0.254887 O\n0.709517 0.187329 0.027732 O\n0.787996 0.344261 0.816279 O\n0.725451 0.177395 0.355061 O\n0.788889 0.286833 0.473188 O\n0.841928 0.361462 0.177676 O\n0.713162 0.036123 0.588220 O\n0.738806 0.079417 0.255387 O\n0.920063 0.324089 0.952355 O\n0.929535 0.273728 0.633216 O\n0.823136 0.016638 0.685172 O\n0.871272 0.071179 0.996311 O\n0.987846 0.319125 0.057153 O\n0.867177 0.030343 0.343124 O\n0.982562 0.292825 0.299029 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0903179344586396,
"density_atomic": 0.08257764046932782,
"volume": 2034.4490233091728,
"volume_molar": 7.292701421078785,
"formula_full": "Li24 Fe24 P24 O96",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -1241.36846339,
"energy_per_atom": -7.389097996369047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1121.27246339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9986726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.703000Z",
"spacegroup": 170
}
]
}