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{
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{
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{
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{
"id": "mp-1191784",
"created_at": "2022-09-04T14:40:36.716948Z",
"structure_string": "Tb10 In8 Ni4\n1.0\n3.597273 0.000000 0.000000\n0.000000 8.090615 0.000000\n0.000000 0.000000 18.103254\nTb In Ni\n10 8 4\ndirect\n0.000000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.000000 0.746180 0.278079 Tb\n0.000000 0.253820 0.721921 Tb\n0.000000 0.753820 0.778079 Tb\n0.000000 0.246180 0.221921 Tb\n0.000000 0.617996 0.087620 Tb\n0.000000 0.382004 0.912380 Tb\n0.000000 0.882004 0.587620 Tb\n0.000000 0.117996 0.412380 Tb\n0.500000 0.705686 0.930015 In\n0.500000 0.294314 0.069985 In\n0.500000 0.794314 0.430015 In\n0.500000 0.205686 0.569985 In\n0.500000 0.570881 0.652159 In\n0.500000 0.429119 0.347841 In\n0.500000 0.929119 0.152159 In\n0.500000 0.070881 0.847841 In\n0.500000 0.523799 0.195922 Ni\n0.500000 0.476201 0.804078 Ni\n0.500000 0.976201 0.695922 Ni\n0.500000 0.023799 0.304078 Ni\n",
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{
"id": "mp-11918",
"created_at": "2022-09-04T14:40:36.718312Z",
"structure_string": "Ca2 Be4 N4\n1.0\n-2.778806 2.778806 3.456679\n2.778806 -2.778806 3.456679\n2.778806 2.778806 -3.456679\nCa Be N\n2 4 4\ndirect\n0.750000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.126267 0.626267 0.752534 Be\n0.626267 0.873733 0.500000 Be\n0.873733 0.373733 0.247466 Be\n0.373733 0.126267 0.500000 Be\n0.169420 0.330580 0.500000 N\n0.669420 0.169420 0.838841 N\n0.330580 0.830580 0.161159 N\n0.830580 0.669420 0.500000 N\n",
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{
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"structure_string": "Cr4 Co3 P6 O24\n1.0\n6.050531 0.011302 -1.999146\n-2.388233 7.298863 -2.102679\n-0.005454 0.016008 9.411481\nCr Co P O\n4 3 6 24\ndirect\n0.619856 0.543032 0.890809 Cr\n0.049906 0.717083 0.523785 Cr\n0.380145 0.456968 0.109191 Cr\n0.950093 0.282917 0.476215 Cr\n0.296685 0.812542 0.295945 Co\n0.703316 0.187458 0.704055 Co\n0.000000 0.000000 0.000000 Co\n0.778246 0.853610 0.234013 P\n0.221755 0.146390 0.765987 P\n0.609050 0.767631 0.634080 P\n0.390949 0.232369 0.365919 P\n0.093995 0.596183 0.833171 P\n0.906007 0.403817 0.166830 P\n0.790300 0.052168 0.295804 O\n0.209699 0.947832 0.704196 O\n0.778354 0.801675 0.060772 O\n0.221646 0.198325 0.939227 O\n0.629023 0.238075 0.491460 O\n0.370977 0.761925 0.508540 O\n0.009516 0.185053 0.655885 O\n0.990485 0.814947 0.344115 O\n0.879687 0.464334 0.838854 O\n0.120312 0.535666 0.161146 O\n0.882795 0.208757 0.084546 O\n0.117206 0.791243 0.915454 O\n0.928833 0.451783 0.344904 O\n0.268787 0.035653 0.238063 O\n0.731212 0.964347 0.761937 O\n0.314647 0.543298 0.918919 O\n0.685352 0.456702 0.081080 O\n0.248979 0.285605 0.464075 O\n0.071168 0.548217 0.655096 O\n0.447936 0.366287 0.283447 O\n0.552064 0.633713 0.716554 O\n0.452119 0.266953 0.769234 O\n0.547880 0.733047 0.230766 O\n0.751020 0.714395 0.535926 O\n",
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{
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.84424787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.257000Z",
"spacegroup": 216
},
{
"id": "mp-557209",
"created_at": "2022-09-04T14:40:41.537232Z",
"structure_string": "Ni4 Bi4 As4 O20\n1.0\n5.090795 -0.011735 -1.566033\n3.591392 6.178763 2.887390\n1.501200 -6.173938 9.410456\nNi Bi As O\n4 4 4 20\ndirect\n0.781052 0.051135 0.686119 Ni\n0.218694 0.948690 0.313811 Ni\n0.281125 0.551249 0.186000 Ni\n0.719049 0.448723 0.814054 Ni\n0.801419 0.599974 0.364708 Bi\n0.301488 0.100008 0.864692 Bi\n0.198598 0.400035 0.635301 Bi\n0.698465 0.900034 0.135303 Bi\n0.130955 0.711602 0.898577 As\n0.630893 0.211576 0.398577 As\n0.869075 0.288419 0.101437 As\n0.369106 0.788414 0.601415 As\n0.498594 0.271867 0.774942 O\n0.998535 0.771819 0.274897 O\n0.501424 0.728137 0.225062 O\n0.001431 0.228162 0.725096 O\n0.956294 0.311226 0.962557 O\n0.456275 0.811274 0.462525 O\n0.043744 0.688802 0.037461 O\n0.543736 0.188758 0.537476 O\n0.006978 0.573837 0.799049 O\n0.506919 0.073821 0.299018 O\n0.993038 0.426198 0.200957 O\n0.493043 0.926178 0.700983 O\n0.522587 0.559856 0.643134 O\n0.022522 0.059835 0.143103 O\n0.477451 0.440163 0.356875 O\n0.977481 0.940179 0.856887 O\n0.531907 0.333640 0.096082 O\n0.031943 0.833657 0.596105 O\n0.468119 0.666395 0.903921 O\n0.968062 0.166337 0.403875 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ni",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-Ni-O",
"density": 6.432724756758831,
"density_atomic": 0.073335486334209,
"volume": 436.35082549487197,
"volume_molar": 8.211769037100986,
"formula_full": "Ni4 Bi4 As4 O20",
"formula_reduced": "NiBiAsO5",
"formula_anonymous": "ABCD5",
"energy": -208.90684367,
"energy_per_atom": -6.5283388646875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.00284367,
"band_gap": 2.8781000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.740000Z",
"spacegroup": 2
}
]
}