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{
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{
"id": "mp-1226413",
"created_at": "2022-09-04T14:39:16.707101Z",
"structure_string": "Cr4 Fe2 Se2 S6\n1.0\n-3.586308 3.596117 5.056055\n3.586308 -3.596117 5.056055\n3.586308 3.596117 -5.056055\nCr Fe Se S\n4 2 2 6\ndirect\n0.243919 0.494915 0.749004 Cr\n0.745911 0.494915 0.250996 Cr\n0.749529 0.490889 0.741359 Cr\n0.749529 0.008170 0.258641 Cr\n0.391264 0.891264 0.500000 Fe\n0.121045 0.121045 0.000000 Fe\n0.982232 0.744014 0.238218 Se\n0.505797 0.744014 0.761782 Se\n0.510654 0.739144 0.228490 S\n0.510654 0.282164 0.771510 S\n0.520143 0.256093 0.264050 S\n0.992044 0.256093 0.735950 S\n0.988639 0.258746 0.270107 S\n0.988639 0.718532 0.729893 S\n",
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"spacegroup": 44
},
{
"id": "mp-1226416",
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"structure_string": "Cr2 Fe1 Se1 S3\n1.0\n1.689167 6.188087 0.000000\n-1.689167 6.188087 0.000000\n0.000000 2.662141 5.225034\nCr Fe Se S\n2 1 1 3\ndirect\n0.742174 0.742174 0.315066 Cr\n0.266065 0.266065 0.680858 Cr\n0.989754 0.989754 0.000852 Fe\n0.635940 0.635940 0.023253 Se\n0.359362 0.359362 0.982166 S\n0.893005 0.893005 0.436242 S\n0.113701 0.113701 0.561562 S\n",
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"density": 5.092554397155711,
"density_atomic": 0.06408404611438358,
"volume": 109.2315548788181,
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"formula_full": "Cr2 Fe1 Se1 S3",
"formula_reduced": "Cr2FeSeS3",
"formula_anonymous": "ABC2D3",
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"updated_at": "2021-11-28T01:37:05.584000Z",
"spacegroup": 8
},
{
"id": "mp-5749",
"created_at": "2022-09-04T14:43:24.430900Z",
"structure_string": "Cr2 Fe1 Se4\n1.0\n1.846435 6.497617 0.000000\n-1.846435 6.497617 0.000000\n0.000000 3.117255 5.575465\nCr Fe Se\n2 1 4\ndirect\n0.744334 0.744334 0.239342 Cr\n0.255666 0.255666 0.760658 Cr\n0.000000 0.000000 0.000000 Fe\n0.369705 0.369705 0.295224 Se\n0.630295 0.630295 0.704776 Se\n0.877970 0.877970 0.791352 Se\n0.122030 0.122030 0.208648 Se\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.05232374473573086,
"volume": 133.7824736236785,
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"formula_full": "Cr2 Fe1 Se4",
"formula_reduced": "Cr2FeSe4",
"formula_anonymous": "AB2C4",
"energy": -46.41028995,
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"updated_at": "2021-11-28T01:36:12.888000Z",
"spacegroup": 12
},
{
"id": "mp-1226396",
"created_at": "2022-09-04T14:41:29.711695Z",
"structure_string": "Cr2 Fe1 Se3 S1\n1.0\n0.000000 3.545328 0.000000\n0.080902 0.000000 6.236323\n5.422906 1.772664 -2.977682\nCr Fe Se S\n2 1 3 1\ndirect\n0.264422 0.728398 0.471157 Cr\n0.746100 0.270065 0.507801 Cr\n0.983920 0.000250 0.032160 Fe\n0.624709 0.029218 0.750581 Se\n0.116304 0.556248 0.767391 Se\n0.889881 0.442920 0.220238 Se\n0.374664 0.972902 0.250672 S\n",
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"elements": [
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],
"chemical_system": "Cr-Fe-S-Se",
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"volume": 120.75349532145886,
"volume_molar": 10.388493515540382,
"formula_full": "Cr2 Fe1 Se3 S1",
"formula_reduced": "Cr2FeSe3S",
"formula_anonymous": "ABC2D3",
"energy": -47.22117658,
"energy_per_atom": -6.745882368571428,
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"updated_at": "2021-11-28T01:35:30.066000Z",
"spacegroup": 8
},
{
"id": "mp-21019",
"created_at": "2022-09-04T14:45:31.650434Z",
"structure_string": "Cr4 Fe2 S8\n1.0\n0.000000 5.005114 5.005114\n5.005114 0.000000 5.005114\n5.005114 5.005114 0.000000\nCr Fe S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.883423 0.349730 0.883423 S\n0.366577 0.366577 0.900270 S\n0.366577 0.366577 0.366576 S\n0.900270 0.366577 0.366576 S\n0.883423 0.883423 0.883423 S\n0.349730 0.883424 0.883423 S\n0.366577 0.900270 0.366577 S\n0.883423 0.883423 0.349730 S\n",
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"elements": [
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"chemical_system": "Cr-Fe-S",
"density": 3.8154539274450325,
"density_atomic": 0.055828520498000224,
"volume": 250.76788485737285,
"volume_molar": 10.786853576418372,
"formula_full": "Cr4 Fe2 S8",
"formula_reduced": "Cr2FeS4",
"formula_anonymous": "AB2C4",
"energy": -100.48885726,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.609000Z",
"spacegroup": 227
},
{
"id": "mp-1078247",
"created_at": "2022-09-04T14:39:43.653332Z",
"structure_string": "Cr2 Fe1 S4\n1.0\n1.592163 5.966170 0.000000\n-1.592163 5.966170 0.000000\n0.000000 2.394852 5.143296\nCr Fe S\n2 1 4\ndirect\n0.261871 0.261871 0.680536 Cr\n0.738129 0.738129 0.319464 Cr\n0.000000 0.000000 0.000000 Fe\n0.361787 0.361787 0.978656 S\n0.638213 0.638213 0.021344 S\n0.106494 0.106494 0.560195 S\n0.893506 0.893506 0.439805 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 4.895910488689203,
"density_atomic": 0.07163798705785766,
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"formula_full": "Cr2 Fe1 S4",
"formula_reduced": "Cr2FeS4",
"formula_anonymous": "AB2C4",
"energy": -50.25992274,
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"updated_at": "2021-11-28T01:34:36.359000Z",
"spacegroup": 12
},
{
"id": "mp-1192780",
"created_at": "2022-09-04T14:44:12.197416Z",
"structure_string": "Cr8 Fe4 O16\n1.0\n0.000064 -3.032315 0.000002\n-9.261047 0.000189 0.000016\n0.000020 0.000005 -10.803909\nCr Fe O\n8 4 16\ndirect\n0.750044 0.950054 0.383022 Cr\n0.250038 0.549944 0.883021 Cr\n0.749992 0.907227 0.904196 Cr\n0.249984 0.592773 0.404199 Cr\n0.749958 0.450050 0.116977 Cr\n0.249982 0.049953 0.616986 Cr\n0.749987 0.407205 0.595804 Cr\n0.249995 0.092790 0.095809 Cr\n0.750004 0.246003 0.829034 Fe\n0.249972 0.253995 0.329028 Fe\n0.750054 0.745983 0.670965 Fe\n0.250022 0.754020 0.170969 Fe\n0.749997 0.191450 0.653875 O\n0.750064 0.691461 0.846112 O\n0.250032 0.808543 0.346119 O\n0.249945 0.308548 0.153876 O\n0.750001 0.112652 0.971243 O\n0.749976 0.612615 0.528755 O\n0.249994 0.887379 0.028748 O\n0.249975 0.387348 0.471243 O\n0.750006 0.051844 0.215744 O\n0.749987 0.551828 0.284264 O\n0.249970 0.948177 0.784264 O\n0.249998 0.448149 0.715739 O\n0.750008 0.417851 0.932674 O\n0.749968 0.917860 0.567329 O\n0.249968 0.582144 0.067322 O\n0.250080 0.082155 0.432683 O\n",
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"density": 4.900285424784328,
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"volume": 303.3998207408144,
"volume_molar": 6.525415810928399,
"formula_full": "Cr8 Fe4 O16",
"formula_reduced": "Cr2FeO4",
"formula_anonymous": "AB2C4",
"energy": -249.0185675,
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"updated_at": "2021-11-28T01:36:39.689000Z",
"spacegroup": 62
},
{
"id": "mp-35432",
"created_at": "2022-09-04T14:45:23.166140Z",
"structure_string": "Cr4 Fe2 O8\n1.0\n-3.064401 3.144656 4.080031\n3.064401 -3.144656 4.080031\n3.064401 3.144656 -4.080031\nCr Fe O\n4 2 8\ndirect\n0.620723 0.870723 0.750000 Cr\n0.379277 0.129277 0.250000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.249355 0.736352 0.986996 O\n0.773710 0.240100 0.533610 O\n0.249355 0.262359 0.513004 O\n0.206491 0.240100 0.966390 O\n0.793509 0.759900 0.033610 O\n0.750645 0.737641 0.486996 O\n0.226290 0.759900 0.466390 O\n0.750645 0.263648 0.013004 O\n",
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"formula_full": "Cr4 Fe2 O8",
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"energy": -122.54795938,
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"spacegroup": 74
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{
"id": "mp-1104802",
"created_at": "2022-09-04T14:47:25.283604Z",
"structure_string": "Cr4 Fe2 O8\n1.0\n2.951405 0.000000 0.000000\n-1.475702 4.868372 0.000000\n0.000000 0.000000 9.860233\nCr Fe O\n4 2 8\ndirect\n0.367198 0.734396 0.428128 Cr\n0.632802 0.265604 0.571872 Cr\n0.367198 0.734396 0.071872 Cr\n0.632802 0.265604 0.928128 Cr\n0.115055 0.230110 0.250000 Fe\n0.884945 0.769890 0.750000 Fe\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.462852 0.925705 0.250000 O\n0.537148 0.074295 0.750000 O\n0.268254 0.536507 0.888241 O\n0.731746 0.463493 0.111759 O\n0.268254 0.536507 0.611759 O\n0.731746 0.463493 0.388241 O\n",
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"elements": [
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"density": 5.2469504016122155,
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"volume": 141.6771272510564,
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"formula_full": "Cr4 Fe2 O8",
"formula_reduced": "Cr2FeO4",
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"updated_at": "2021-11-28T01:38:13.173000Z",
"spacegroup": 63
},
{
"id": "mp-1104680",
"created_at": "2022-09-04T14:39:42.595233Z",
"structure_string": "Cr4 Fe2 O8\n1.0\n-3.052219 3.046529 -4.218722\n3.012568 -3.046048 -4.189598\n-3.060214 -3.054033 -4.218351\nCr Fe O\n4 2 8\ndirect\n0.999994 0.999982 0.500010 Cr\n0.000004 0.500004 0.999998 Cr\n0.000005 0.500004 0.499998 Cr\n0.499997 0.500004 0.000002 Cr\n0.625323 0.875219 0.250052 Fe\n0.374678 0.124780 0.749955 Fe\n0.758555 0.730344 0.528686 O\n0.231671 0.259651 0.027430 O\n0.787118 0.260145 0.471504 O\n0.760061 0.288795 0.970826 O\n0.241444 0.269658 0.471313 O\n0.768327 0.740353 0.972564 O\n0.212881 0.739853 0.528493 O\n0.239942 0.711210 0.029171 O\n",
"nsites": 14,
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"elements": [
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"density": 4.772878466855058,
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"volume": 155.7493795183555,
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"formula_full": "Cr4 Fe2 O8",
"formula_reduced": "Cr2FeO4",
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"spacegroup": 141
},
{
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"structure_string": "Cr4 Fe2 O8\n1.0\n-3.005127 3.004132 -4.222301\n3.004124 -3.005119 -4.222304\n-3.067282 -3.067298 -4.223007\nCr Fe O\n4 2 8\ndirect\n0.500104 0.499828 0.999278 Cr\n0.000176 0.999896 0.500719 Cr\n0.999260 0.499461 0.000729 Cr\n0.000536 0.500740 0.499276 Cr\n0.375243 0.124758 0.749995 Fe\n0.625891 0.874104 0.249996 Fe\n0.755557 0.734053 0.532164 O\n0.232160 0.254865 0.032668 O\n0.787634 0.265627 0.468033 O\n0.765321 0.287342 0.967344 O\n0.245135 0.267842 0.467329 O\n0.765951 0.744443 0.967834 O\n0.212658 0.734674 0.532663 O\n0.234373 0.712367 0.031972 O\n",
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{
"id": "mp-818685",
"created_at": "2022-09-04T14:43:00.034982Z",
"structure_string": "Cr8 Fe4 N4 O32\n1.0\n5.587025 0.000000 0.000000\n0.000000 8.827124 0.000000\n0.000000 0.000000 14.784753\nCr Fe N O\n8 4 4 32\ndirect\n0.750000 0.257885 0.840251 Cr\n0.750000 0.242115 0.340251 Cr\n0.250000 0.742115 0.159749 Cr\n0.250000 0.757885 0.659749 Cr\n0.750000 0.816536 0.934398 Cr\n0.750000 0.683464 0.434398 Cr\n0.250000 0.183464 0.065602 Cr\n0.250000 0.316536 0.565602 Cr\n0.250000 0.004564 0.842874 Fe\n0.250000 0.495436 0.342874 Fe\n0.750000 0.995436 0.157126 Fe\n0.750000 0.504564 0.657126 Fe\n0.250000 0.531892 0.873727 N\n0.250000 0.968108 0.373727 N\n0.750000 0.468108 0.126273 N\n0.750000 0.031892 0.626273 N\n0.750000 0.639943 0.962018 O\n0.750000 0.860057 0.462018 O\n0.250000 0.360057 0.037982 O\n0.250000 0.139943 0.537982 O\n0.250000 0.786232 0.552837 O\n0.250000 0.713768 0.052837 O\n0.750000 0.213768 0.447163 O\n0.750000 0.286232 0.947163 O\n0.250000 0.072380 0.973907 O\n0.250000 0.427620 0.473907 O\n0.750000 0.927620 0.026093 O\n0.750000 0.572380 0.526093 O\n0.250000 0.925628 0.714527 O\n0.250000 0.574372 0.214527 O\n0.750000 0.074372 0.285473 O\n0.750000 0.425628 0.785473 O\n0.995391 0.155057 0.812031 O\n0.504609 0.344943 0.312031 O\n0.495391 0.844943 0.187969 O\n0.004609 0.655057 0.687969 O\n0.004609 0.844943 0.187969 O\n0.495391 0.655057 0.687969 O\n0.504609 0.155057 0.812031 O\n0.995391 0.344943 0.312031 O\n0.005452 0.353074 0.629763 O\n0.494548 0.146926 0.129763 O\n0.505452 0.646926 0.370237 O\n0.994548 0.853074 0.870237 O\n0.994548 0.646926 0.370237 O\n0.505452 0.853074 0.870237 O\n0.494548 0.353074 0.629763 O\n0.005452 0.146926 0.129763 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"N",
"O"
],
"chemical_system": "Cr-Fe-N-O",
"density": 2.7496072895903443,
"density_atomic": 0.06583052548867556,
"volume": 729.1450226727593,
"volume_molar": 9.147945752059892,
"formula_full": "Cr8 Fe4 N4 O32",
"formula_reduced": "Cr2FeNO8",
"formula_anonymous": "ABC2D8",
"energy": -345.96659835,
"energy_per_atom": -7.207637465625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.96659835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.2691526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.530000Z",
"spacegroup": 62
}
]
}