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{
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{
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{
"id": "mp-1205162",
"created_at": "2022-09-04T14:45:05.358265Z",
"structure_string": "Np4 Cr4 H32 C8 N16 O32\n1.0\n13.167955 0.000000 0.000000\n0.000000 7.230132 0.000000\n0.000000 6.724415 11.425176\nNp Cr H C N O\n4 4 32 8 16 32\ndirect\n0.574155 0.062229 0.199969 Np\n0.925845 0.062229 0.699969 Np\n0.425845 0.937771 0.800031 Np\n0.074155 0.937771 0.300031 Np\n0.510556 0.628412 0.128930 Cr\n0.989444 0.628412 0.628930 Cr\n0.489444 0.371588 0.871070 Cr\n0.010556 0.371588 0.371070 Cr\n0.579742 0.820178 0.586620 H\n0.920258 0.820178 0.086620 H\n0.420258 0.179822 0.413380 H\n0.079742 0.179822 0.913380 H\n0.707445 0.848488 0.611985 H\n0.792555 0.848488 0.111985 H\n0.292555 0.151512 0.388015 H\n0.207445 0.151512 0.888015 H\n0.768904 0.225466 0.321964 H\n0.731096 0.225466 0.821964 H\n0.231096 0.774534 0.678036 H\n0.268904 0.774534 0.178036 H\n0.813378 0.074527 0.464717 H\n0.686622 0.074527 0.964717 H\n0.186622 0.925473 0.535283 H\n0.313378 0.925473 0.035283 H\n0.778848 0.749174 0.337620 H\n0.721152 0.749174 0.837620 H\n0.221152 0.250826 0.662380 H\n0.278848 0.250826 0.162380 H\n0.808311 0.508127 0.463741 H\n0.691689 0.508127 0.963741 H\n0.191689 0.491873 0.536259 H\n0.308311 0.491873 0.036259 H\n0.556056 0.359032 0.559825 H\n0.943944 0.359032 0.059825 H\n0.443944 0.640968 0.440175 H\n0.056056 0.640968 0.940175 H\n0.684688 0.290364 0.587629 H\n0.815312 0.290364 0.087629 H\n0.315312 0.709636 0.412371 H\n0.184688 0.709636 0.912371 H\n0.661484 0.036156 0.442304 C\n0.838516 0.036156 0.942304 C\n0.338516 0.963844 0.557696 C\n0.161484 0.963844 0.057696 C\n0.655587 0.575567 0.436510 C\n0.844413 0.575567 0.936510 C\n0.344413 0.424433 0.563490 C\n0.155587 0.424433 0.063490 C\n0.648410 0.890090 0.555561 N\n0.851590 0.890090 0.055561 N\n0.351590 0.109910 0.444439 N\n0.148410 0.109910 0.944439 N\n0.754458 0.121233 0.407440 N\n0.745542 0.121233 0.907440 N\n0.245542 0.878767 0.592560 N\n0.254458 0.878767 0.092560 N\n0.754956 0.613247 0.409698 N\n0.745044 0.613247 0.909698 N\n0.245044 0.386753 0.590302 N\n0.254956 0.386753 0.090302 N\n0.630191 0.393638 0.534529 N\n0.869809 0.393638 0.034529 N\n0.369809 0.606362 0.465471 N\n0.130191 0.606362 0.965471 N\n0.438678 0.049301 0.214435 O\n0.061322 0.049301 0.714435 O\n0.561322 0.950699 0.785565 O\n0.938678 0.950699 0.285565 O\n0.711543 0.069936 0.189105 O\n0.788457 0.069936 0.689105 O\n0.288457 0.930064 0.810895 O\n0.211543 0.930064 0.310895 O\n0.432396 0.529119 0.237650 O\n0.067604 0.529119 0.737650 O\n0.567604 0.470881 0.762350 O\n0.932396 0.470881 0.262350 O\n0.558584 0.252982 0.996382 O\n0.941416 0.252982 0.496382 O\n0.441416 0.747018 0.003618 O\n0.058584 0.747018 0.503618 O\n0.585711 0.811463 0.134758 O\n0.914289 0.811463 0.634758 O\n0.414289 0.188537 0.865242 O\n0.085711 0.188537 0.365242 O\n0.582678 0.431187 0.134400 O\n0.917322 0.431187 0.634400 O\n0.417322 0.568813 0.865600 O\n0.082678 0.568813 0.365600 O\n0.585757 0.706505 0.371909 O\n0.914243 0.706505 0.871909 O\n0.414243 0.293495 0.628091 O\n0.085757 0.293495 0.128091 O\n0.586684 0.092031 0.370209 O\n0.913316 0.092031 0.870209 O\n0.413316 0.907969 0.629791 O\n0.086684 0.907969 0.129791 O\n",
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"elements": [
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{
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"structure_string": "Ca2 Ho2 Fe4 O12\n1.0\n5.335840 0.000000 0.000000\n0.000000 5.560665 0.000000\n0.000000 0.000000 7.637546\nCa Ho Fe O\n2 2 4 12\ndirect\n0.489227 0.197940 0.000000 Ca\n0.989227 0.802060 0.500000 Ca\n0.017941 0.682350 0.000000 Ho\n0.517941 0.317650 0.500000 Ho\n0.000997 0.244323 0.749654 Fe\n0.000997 0.244323 0.250346 Fe\n0.500997 0.755677 0.249654 Fe\n0.500997 0.755677 0.750346 Fe\n0.107941 0.223761 0.500000 O\n0.193886 0.942501 0.802991 O\n0.193886 0.942501 0.197009 O\n0.289517 0.458658 0.797705 O\n0.289517 0.458658 0.202295 O\n0.415907 0.717610 0.500000 O\n0.607941 0.776239 0.000000 O\n0.693886 0.057499 0.302991 O\n0.693886 0.057499 0.697009 O\n0.789517 0.541342 0.702295 O\n0.789517 0.541342 0.297705 O\n0.915907 0.282390 0.000000 O\n",
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{
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{
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{
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"structure_string": "Mn12 Ga8 Ge12 O48\n1.0\n-6.096644 6.096644 6.096644\n6.096644 -6.096644 6.096644\n6.096644 6.096644 -6.096644\nMn Ga Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mn\n0.750000 0.625000 0.875000 Mn\n0.750000 0.125000 0.375000 Mn\n0.125000 0.250000 0.375000 Mn\n0.375000 0.750000 0.125000 Mn\n0.250000 0.875000 0.625000 Mn\n0.875000 0.750000 0.625000 Mn\n0.625000 0.250000 0.875000 Mn\n0.375000 0.125000 0.250000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.477724 0.375822 0.296081 O\n0.522276 0.624178 0.703919 O\n0.579741 0.181643 0.203919 O\n0.920259 0.124178 0.601901 O\n0.296081 0.477724 0.375822 O\n0.318357 0.920259 0.296081 O\n0.420259 0.818357 0.796081 O\n0.079741 0.875822 0.398099 O\n0.703919 0.522276 0.624178 O\n0.681643 0.079741 0.703919 O\n0.022276 0.318357 0.898099 O\n0.203919 0.579741 0.181643 O\n0.124178 0.022276 0.203919 O\n0.977724 0.681643 0.101901 O\n0.796081 0.420259 0.818357 O\n0.875822 0.977724 0.796081 O\n0.601901 0.920259 0.124178 O\n0.181643 0.477724 0.601901 O\n0.398099 0.079741 0.875822 O\n0.818357 0.522276 0.398099 O\n0.898099 0.022276 0.318357 O\n0.375822 0.579741 0.898099 O\n0.101901 0.977724 0.681643 O\n0.624178 0.420259 0.101901 O\n0.375822 0.296081 0.477724 O\n0.579741 0.898099 0.375822 O\n0.624178 0.703919 0.522276 O\n0.420259 0.101901 0.624178 O\n0.124178 0.601901 0.920259 O\n0.022276 0.203919 0.124178 O\n0.875822 0.398099 0.079741 O\n0.977724 0.796081 0.875822 O\n0.318357 0.898099 0.022276 O\n0.920259 0.296081 0.318357 O\n0.681643 0.101901 0.977724 O\n0.079741 0.703919 0.681643 O\n0.181643 0.203919 0.579741 O\n0.477724 0.601901 0.181643 O\n0.818357 0.796081 0.420259 O\n0.522276 0.398099 0.818357 O\n0.296081 0.318357 0.920259 O\n0.703919 0.681643 0.079741 O\n0.203919 0.124178 0.022276 O\n0.796081 0.875822 0.977724 O\n0.898099 0.375822 0.579741 O\n0.101901 0.624178 0.420259 O\n0.601901 0.181643 0.477724 O\n0.398099 0.818357 0.522276 O\n",
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{
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"id": "mp-764971",
"created_at": "2022-09-04T14:39:39.636319Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.228105 0.000000 0.000000\n-0.099270 9.159065 0.000000\n-2.546529 -4.434294 10.174216\nLi Fe B O\n3 8 8 24\ndirect\n0.636631 0.972361 0.607696 Li\n0.100569 0.737144 0.835012 Li\n0.326253 0.001392 0.350423 Li\n0.638535 0.645731 0.617022 Fe\n0.396551 0.072236 0.124582 Fe\n0.837892 0.838396 0.370773 Fe\n0.106281 0.423427 0.869405 Fe\n0.889096 0.565704 0.122165 Fe\n0.152572 0.155578 0.618373 Fe\n0.353266 0.356512 0.374542 Fe\n0.602962 0.935146 0.869112 Fe\n0.652142 0.305204 0.616623 B\n0.390568 0.394108 0.119849 B\n0.857244 0.180192 0.365882 B\n0.104703 0.099210 0.869275 B\n0.142839 0.827057 0.633761 B\n0.885812 0.897541 0.123141 B\n0.336968 0.688829 0.372800 B\n0.608910 0.607916 0.877251 B\n0.152820 0.934487 0.145435 O\n0.303500 0.287826 0.168886 O\n0.200857 0.472457 0.066562 O\n0.474181 0.830236 0.396562 O\n0.462530 0.577394 0.413999 O\n0.572864 0.161453 0.325489 O\n0.921436 0.341912 0.679987 O\n0.646007 0.416594 0.123649 O\n0.786993 0.782264 0.155006 O\n0.007684 0.924994 0.580902 O\n0.020377 0.712522 0.656094 O\n0.707600 0.982793 0.068621 O\n0.269179 0.002297 0.919830 O\n0.997563 0.302386 0.361523 O\n0.979486 0.069024 0.406353 O\n0.217231 0.210886 0.837835 O\n0.345682 0.588627 0.869990 O\n0.069854 0.657649 0.313025 O\n0.424948 0.850721 0.672574 O\n0.526904 0.408303 0.564458 O\n0.519452 0.167825 0.601716 O\n0.788548 0.518600 0.921841 O\n0.712228 0.720468 0.838944 O\n0.840438 0.073784 0.851628 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1972879063345063,
"density_atomic": 0.088261653576168,
"volume": 487.1877905946083,
"volume_molar": 6.823054538404966,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.42476979,
"energy_per_atom": -7.963366739302327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.88876979,
"band_gap": 1.5276,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9788698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.313000Z",
"spacegroup": 1
}
]
}