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{
"id": "mp-1245204",
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"structure_string": "Cr16 Fe16 O48\n1.0\n10.045606 0.235734 -0.693573\n0.215882 10.270135 -0.077996\n-0.695890 -0.067037 10.010081\nCr Fe O\n16 16 48\ndirect\n0.729363 0.364486 0.820718 Cr\n0.482871 0.173835 0.036133 Cr\n0.613051 0.152267 0.390262 Cr\n0.182435 0.042298 0.076304 Cr\n0.910782 0.383001 0.627503 Cr\n0.309211 0.643731 0.540280 Cr\n0.129375 0.844335 0.778178 Cr\n0.381874 0.299566 0.722568 Cr\n0.133123 0.809453 0.328016 Cr\n0.564532 0.465071 0.563318 Cr\n0.388432 0.968576 0.846675 Cr\n0.155725 0.499518 0.719962 Cr\n0.730530 0.683579 0.636749 Cr\n0.896641 0.130863 0.020700 Cr\n0.925013 0.027193 0.292954 Cr\n0.615700 0.976019 0.608940 Cr\n0.173696 0.322163 0.970638 Fe\n0.768477 0.592947 0.084698 Fe\n0.037480 0.276195 0.400342 Fe\n0.748041 0.844788 0.372354 Fe\n0.558969 0.594379 0.306222 Fe\n0.646825 0.879148 0.946172 Fe\n0.031630 0.585896 0.976607 Fe\n0.323078 0.706421 0.041374 Fe\n0.926490 0.586740 0.420309 Fe\n0.745909 0.320744 0.175463 Fe\n0.123967 0.535385 0.227000 Fe\n0.403209 0.876932 0.327242 Fe\n0.338519 0.351362 0.436996 Fe\n0.930324 0.831369 0.032181 Fe\n0.562345 0.637000 0.831596 Fe\n0.102369 0.083738 0.622057 Fe\n0.129448 0.629072 0.403348 O\n0.302419 0.810189 0.453924 O\n0.667352 0.507607 0.935341 O\n0.662458 0.131370 0.583728 O\n0.878224 0.378210 0.427855 O\n0.744094 0.486924 0.663111 O\n0.596156 0.224535 0.200454 O\n0.011472 0.752592 0.884342 O\n0.052572 0.164747 0.960164 O\n0.531786 0.320878 0.432869 O\n0.937027 0.504332 0.140123 O\n0.721014 0.735298 0.829125 O\n0.300496 0.460652 0.598754 O\n0.462348 0.757709 0.921500 O\n0.545031 0.939738 0.756845 O\n0.171754 0.362775 0.317960 O\n0.717788 0.646195 0.429480 O\n0.244194 0.964846 0.694363 O\n0.908722 0.205340 0.203981 O\n0.208658 0.686856 0.708032 O\n0.002202 0.954515 0.699764 O\n0.416680 0.158660 0.842159 O\n0.538654 0.975858 0.419569 O\n0.984760 0.548808 0.612914 O\n0.752894 0.261740 0.986366 O\n0.063807 0.090750 0.427336 O\n0.844479 0.263335 0.727583 O\n0.231319 0.908417 0.942843 O\n0.071512 0.726934 0.151847 O\n0.303694 0.186253 0.077515 O\n0.667835 0.494407 0.199965 O\n0.288330 0.391917 0.837215 O\n0.074921 0.278508 0.608075 O\n0.547107 0.368937 0.726019 O\n0.752137 0.036250 0.331262 O\n0.244499 0.946754 0.238480 O\n0.007925 0.987768 0.120863 O\n0.745928 0.856173 0.578891 O\n0.530357 0.643896 0.637196 O\n0.759977 0.778091 0.102170 O\n0.802958 0.987168 0.952235 O\n0.947275 0.845269 0.353069 O\n0.421712 0.542285 0.412511 O\n0.029367 0.442630 0.845977 O\n0.224797 0.535070 0.074567 O\n0.334899 0.212792 0.565141 O\n0.515736 0.991639 0.020229 O\n0.457466 0.733409 0.218097 O\n",
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"elements": [
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"formula_full": "Cr16 Fe16 O48",
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{
"id": "mp-1101695",
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"structure_string": "Na2 Fe24 O38\n1.0\n2.993681 -5.185208 0.000000\n2.993681 5.185208 0.000000\n0.000000 0.000000 23.238679\nNa Fe O\n2 24 38\ndirect\n0.333333 0.666667 0.750000 Na\n0.666667 0.333333 0.250000 Na\n0.168477 0.831523 0.890084 Fe\n0.168477 0.831523 0.609916 Fe\n0.333333 0.666667 0.191131 Fe\n0.333333 0.666667 0.028373 Fe\n0.333333 0.666667 0.308869 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.168477 0.336953 0.609916 Fe\n0.333333 0.666667 0.471627 Fe\n0.000000 0.000000 0.750000 Fe\n0.168477 0.336953 0.890084 Fe\n0.663047 0.831523 0.890084 Fe\n0.663047 0.831523 0.609916 Fe\n0.336953 0.168477 0.109916 Fe\n0.336953 0.168477 0.390084 Fe\n0.831523 0.663047 0.109916 Fe\n0.666667 0.333333 0.691131 Fe\n0.666667 0.333333 0.808869 Fe\n0.831523 0.663047 0.390084 Fe\n0.666667 0.333333 0.971627 Fe\n0.666667 0.333333 0.528373 Fe\n0.831523 0.168477 0.109916 Fe\n0.831523 0.168477 0.390084 Fe\n0.154808 0.845192 0.053063 O\n0.154808 0.845192 0.446937 O\n0.994754 0.497377 0.350195 O\n0.005246 0.502623 0.850195 O\n0.994754 0.497377 0.149805 O\n0.005246 0.502623 0.649805 O\n0.182627 0.817373 0.250000 O\n0.333333 0.666667 0.944577 O\n0.333333 0.666667 0.555423 O\n0.000000 0.000000 0.153110 O\n0.154808 0.309615 0.053063 O\n0.000000 0.000000 0.346890 O\n0.000000 0.000000 0.653110 O\n0.182627 0.365255 0.250000 O\n0.000000 0.000000 0.846890 O\n0.154808 0.309615 0.446937 O\n0.634745 0.817373 0.250000 O\n0.309615 0.154808 0.553063 O\n0.309615 0.154808 0.946937 O\n0.502623 0.497377 0.350195 O\n0.502623 0.497377 0.149805 O\n0.497377 0.502623 0.850195 O\n0.497377 0.502623 0.649805 O\n0.690385 0.845192 0.446937 O\n0.690385 0.845192 0.053063 O\n0.365255 0.182627 0.750000 O\n0.502623 0.005246 0.149805 O\n0.502623 0.005246 0.350195 O\n0.497377 0.994754 0.649805 O\n0.845192 0.690385 0.946937 O\n0.497377 0.994754 0.850195 O\n0.666667 0.333333 0.444577 O\n0.666667 0.333333 0.055423 O\n0.845192 0.690385 0.553063 O\n0.817373 0.634745 0.750000 O\n0.817373 0.182627 0.750000 O\n0.845192 0.154808 0.553063 O\n0.845192 0.154808 0.946937 O\n",
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"formula_full": "Na2 Fe24 O38",
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{
"id": "mp-1198402",
"created_at": "2022-09-04T14:40:24.351226Z",
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{
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{
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{
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{
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"chemical_system": "Fe-Ni-O",
"density": 5.131643514772788,
"density_atomic": 0.0922960295874995,
"volume": 758.4291579264288,
"volume_molar": 6.524810207887464,
"formula_full": "Fe20 Ni10 O40",
"formula_reduced": "Fe2NiO4",
"formula_anonymous": "AB2C4",
"energy": -530.16528677,
"energy_per_atom": -7.573789810999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.15528677,
"band_gap": 1.3196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.997385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.754000Z",
"spacegroup": 1
}
]
}