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{
"id": "mp-1341686",
"created_at": "2022-09-04T14:42:38.872383Z",
"structure_string": "Cr2 Ge4 O12\n1.0\n4.386427 4.940344 0.000000\n-4.386427 4.940344 0.000000\n0.000000 1.660323 5.266421\nCr Ge O\n2 4 12\ndirect\n0.096064 0.903936 0.750000 Cr\n0.903936 0.096064 0.250000 Cr\n0.203818 0.385416 0.772930 Ge\n0.614584 0.796182 0.727070 Ge\n0.796182 0.614584 0.227070 Ge\n0.385416 0.203818 0.272930 Ge\n0.391671 0.339232 0.509128 O\n0.660768 0.608329 0.990872 O\n0.608329 0.660768 0.490872 O\n0.339232 0.391671 0.009128 O\n0.638903 0.083821 0.197721 O\n0.916179 0.361097 0.302279 O\n0.361097 0.916179 0.802279 O\n0.083821 0.638903 0.697721 O\n0.028684 0.182168 0.877843 O\n0.817832 0.971316 0.622157 O\n0.971316 0.817832 0.122157 O\n0.182168 0.028684 0.377843 O\n",
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"formula_full": "Cr2 Ge4 O12",
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{
"id": "mp-541449",
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"structure_string": "Cr2 Ge2 Te6\n1.0\n7.541619 -3.456458 0.000000\n7.541619 3.456458 0.000000\n5.957462 0.000000 5.773366\nCr Ge Te\n2 2 6\ndirect\n0.666396 0.666396 0.666396 Cr\n0.333604 0.333604 0.333604 Cr\n0.944593 0.944593 0.944593 Ge\n0.055407 0.055407 0.055407 Ge\n0.078295 0.452277 0.706241 Te\n0.706241 0.078295 0.452277 Te\n0.452277 0.706241 0.078295 Te\n0.921705 0.547723 0.293759 Te\n0.293759 0.921705 0.547723 Te\n0.547723 0.293759 0.921705 Te\n",
"nsites": 10,
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"volume": 300.99200380803234,
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"formula_full": "Cr2 Ge2 Te6",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:35.651000Z",
"spacegroup": 148
},
{
"id": "mp-672297",
"created_at": "2022-09-04T14:45:39.193763Z",
"structure_string": "Cr2 Ga4 S8\n1.0\n0.000000 5.059009 5.059009\n5.059009 0.000000 5.059009\n5.059009 5.059009 0.000000\nCr Ga S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Cr\n0.500000 0.500000 0.500000 Cr\n0.625000 0.125000 0.125000 Ga\n0.125000 0.125000 0.625000 Ga\n0.125000 0.125000 0.125000 Ga\n0.125000 0.625000 0.125000 Ga\n0.875087 0.374971 0.374971 S\n0.875029 0.875029 0.875029 S\n0.374913 0.875029 0.875029 S\n0.374971 0.875087 0.374971 S\n0.374971 0.374971 0.875087 S\n0.875029 0.875029 0.374913 S\n0.374971 0.374971 0.374971 S\n0.875029 0.374913 0.875029 S\n",
"nsites": 14,
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"elements": [
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"Ga",
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],
"chemical_system": "Cr-Ga-S",
"density": 4.100135698355362,
"density_atomic": 0.05406319202592302,
"volume": 258.95622280843264,
"volume_molar": 11.139077317359313,
"formula_full": "Cr2 Ga4 S8",
"formula_reduced": "Cr(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -74.25409258,
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"updated_at": "2021-11-28T01:37:07.683000Z",
"spacegroup": 227
},
{
"id": "mp-1246317",
"created_at": "2022-09-04T14:39:06.604367Z",
"structure_string": "Cr2 Ga4 N6\n1.0\n5.581352 -0.018158 0.000000\n-2.805184 4.860132 0.000000\n0.000000 0.000000 5.210481\nCr Ga N\n2 4 6\ndirect\n0.000000 0.652873 0.491702 Cr\n0.000000 0.347127 0.991702 Cr\n0.336336 0.330486 0.494906 Ga\n0.663664 0.994150 0.494906 Ga\n0.663664 0.669514 0.994906 Ga\n0.336336 0.005850 0.994906 Ga\n0.332997 0.333952 0.871515 N\n0.667003 0.000955 0.871515 N\n0.667003 0.666048 0.371515 N\n0.332997 0.999045 0.371515 N\n0.000000 0.673991 0.863456 N\n0.000000 0.326009 0.363456 N\n",
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"elements": [
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"density": 5.495998977239558,
"density_atomic": 0.08506134047188069,
"volume": 141.07466368892838,
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"formula_full": "Cr2 Ga4 N6",
"formula_reduced": "CrGa2N3",
"formula_anonymous": "AB2C3",
"energy": -86.83047056,
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"updated_at": "2021-11-28T01:34:27.199000Z",
"spacegroup": 36
},
{
"id": "mp-1245508",
"created_at": "2022-09-04T14:46:41.393056Z",
"structure_string": "Cr2 Fe9 N8\n1.0\n7.915620 -0.241147 -0.264986\n1.045404 3.697803 0.000000\n1.478685 -0.418038 5.951822\nCr Fe N\n2 9 8\ndirect\n0.413081 0.793460 0.819441 Cr\n0.586919 0.206540 0.180559 Cr\n0.000000 0.500000 0.500000 Fe\n0.005393 0.997303 0.769396 Fe\n0.994607 0.002697 0.230604 Fe\n0.693857 0.653072 0.407236 Fe\n0.306143 0.346928 0.592764 Fe\n0.804988 0.597506 0.955158 Fe\n0.195012 0.402494 0.044842 Fe\n0.645855 0.177073 0.678676 Fe\n0.354145 0.822927 0.321324 Fe\n0.239639 0.880181 0.074621 N\n0.760361 0.119819 0.925379 N\n0.262035 0.868983 0.629977 N\n0.737965 0.131017 0.370023 N\n0.659895 0.670053 0.723826 N\n0.340105 0.329947 0.276174 N\n0.058497 0.470751 0.787913 N\n0.941503 0.529249 0.212087 N\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Cr-Fe-N",
"density": 6.731528514085521,
"density_atomic": 0.10717667507778883,
"volume": 177.27737855470698,
"volume_molar": 5.618891195896057,
"formula_full": "Cr2 Fe9 N8",
"formula_reduced": "Cr2Fe9N8",
"formula_anonymous": "A2B8C9",
"energy": -163.13478056,
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},
{
"id": "mp-1226377",
"created_at": "2022-09-04T14:39:38.915536Z",
"structure_string": "Cr2 Fe8 Sb20\n1.0\n0.000000 0.000000 3.182701\n5.905735 -0.000814 0.000000\n-0.004494 33.007528 0.000000\nCr Fe Sb\n2 8 20\ndirect\n0.500000 0.500102 0.099802 Cr\n0.500000 0.499898 0.300198 Cr\n0.500000 0.499678 0.500144 Fe\n0.500000 0.500000 0.700000 Fe\n0.500000 0.500322 0.899856 Fe\n0.000000 0.998884 0.998508 Fe\n0.000000 0.000000 0.200000 Fe\n0.000000 0.001116 0.401492 Fe\n0.000000 0.000045 0.600008 Fe\n0.000000 0.999955 0.799992 Fe\n0.500000 0.694948 0.026567 Sb\n0.500000 0.695100 0.227214 Sb\n0.500000 0.690772 0.429748 Sb\n0.500000 0.690753 0.629264 Sb\n0.500000 0.691018 0.829018 Sb\n0.500000 0.304900 0.172786 Sb\n0.500000 0.305052 0.373433 Sb\n0.500000 0.308982 0.570982 Sb\n0.500000 0.309247 0.770736 Sb\n0.500000 0.309228 0.970252 Sb\n0.000000 0.178286 0.068713 Sb\n0.000000 0.177967 0.269562 Sb\n0.000000 0.191400 0.471572 Sb\n0.000000 0.190958 0.670805 Sb\n0.000000 0.191221 0.870713 Sb\n0.000000 0.822033 0.130438 Sb\n0.000000 0.821714 0.331287 Sb\n0.000000 0.808779 0.529287 Sb\n0.000000 0.809042 0.729195 Sb\n0.000000 0.808600 0.928428 Sb\n",
"nsites": 30,
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"elements": [
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"Fe",
"Sb"
],
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"density": 7.991883790910276,
"density_atomic": 0.04835467474300779,
"volume": 620.4157128435256,
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"formula_full": "Cr2 Fe8 Sb20",
"formula_reduced": "Cr(Fe2Sb5)2",
"formula_anonymous": "AB4C10",
"energy": -173.40775924,
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"updated_at": "2021-11-28T01:34:32.676000Z",
"spacegroup": 10
},
{
"id": "mp-1246664",
"created_at": "2022-09-04T14:43:59.034912Z",
"structure_string": "Cr2 Fe6 N6\n1.0\n6.686058 -0.014896 0.000000\n-3.355705 5.820628 0.000000\n0.000000 0.000000 3.814570\nCr Fe N\n2 6 6\ndirect\n0.662533 0.330964 0.750000 Cr\n0.337467 0.669036 0.250000 Cr\n0.840140 0.678221 0.250000 Fe\n0.840951 0.161981 0.250000 Fe\n0.314268 0.157066 0.250000 Fe\n0.159860 0.321779 0.750000 Fe\n0.159049 0.838019 0.750000 Fe\n0.685732 0.842934 0.750000 Fe\n0.818752 0.640527 0.750000 N\n0.819465 0.178275 0.750000 N\n0.351947 0.175710 0.750000 N\n0.181248 0.359473 0.250000 N\n0.180535 0.821725 0.250000 N\n0.648053 0.824290 0.250000 N\n",
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"volume": 148.26115853374458,
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"formula_full": "Cr2 Fe6 N6",
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{
"id": "mp-777476",
"created_at": "2022-09-04T14:42:52.000031Z",
"structure_string": "Cr2 Fe4 P6 O24\n1.0\n7.225212 -4.307152 0.000000\n7.225212 4.307152 0.000000\n4.657597 0.000000 7.004430\nCr Fe P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.146110 0.146110 0.146110 Fe\n0.353890 0.353890 0.353890 Fe\n0.646110 0.646110 0.646110 Fe\n0.853890 0.853890 0.853890 Fe\n0.750000 0.048400 0.451600 P\n0.048400 0.451600 0.750000 P\n0.451600 0.750000 0.048400 P\n0.548400 0.250000 0.951600 P\n0.951600 0.548400 0.250000 P\n0.250000 0.951600 0.548400 P\n0.324675 0.105481 0.504953 O\n0.504953 0.324675 0.105481 O\n0.905172 0.063003 0.248103 O\n0.105481 0.504953 0.324675 O\n0.824675 0.004953 0.605481 O\n0.594828 0.251897 0.436997 O\n0.063003 0.248103 0.905172 O\n0.251897 0.436997 0.594828 O\n0.394519 0.175325 0.995047 O\n0.436997 0.594828 0.251897 O\n0.751897 0.094828 0.936997 O\n0.995047 0.394519 0.175325 O\n0.004953 0.605481 0.824675 O\n0.248103 0.905172 0.063003 O\n0.563003 0.405172 0.748103 O\n0.605481 0.824675 0.004953 O\n0.748103 0.563003 0.405172 O\n0.936997 0.751897 0.094828 O\n0.405172 0.748103 0.563003 O\n0.175325 0.995047 0.394519 O\n0.894519 0.495047 0.675325 O\n0.094828 0.936997 0.751897 O\n0.495047 0.675325 0.894519 O\n0.675325 0.894519 0.495047 O\n",
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"formula_full": "Cr2 Fe4 P6 O24",
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"energy": -290.09463664,
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{
"id": "mp-754205",
"created_at": "2022-09-04T14:41:37.236911Z",
"structure_string": "Cr2 Fe4 O10\n1.0\n2.559616 5.077231 0.000000\n-2.559616 5.077231 0.000000\n0.000000 2.616391 6.564379\nCr Fe O\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.636971 0.626116 0.775402 Fe\n0.626116 0.636971 0.275402 Fe\n0.373884 0.363029 0.724598 Fe\n0.363029 0.373884 0.224598 Fe\n0.672119 0.965321 0.646741 O\n0.965321 0.672119 0.146741 O\n0.746747 0.417264 0.550285 O\n0.185821 0.814179 0.750000 O\n0.582736 0.253253 0.949715 O\n0.417264 0.746747 0.050285 O\n0.814179 0.185821 0.250000 O\n0.253253 0.582736 0.449715 O\n0.034679 0.327881 0.853259 O\n0.327881 0.034679 0.353259 O\n",
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"formula_full": "Cr2 Fe4 O10",
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{
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"structure_string": "Cr2 Fe4 O10\n1.0\n1.887865 -4.973394 0.000000\n1.887865 4.973394 0.000000\n0.000000 0.000000 9.893481\nCr Fe O\n2 4 10\ndirect\n0.815929 0.184071 0.250000 Cr\n0.184071 0.815929 0.750000 Cr\n0.860777 0.139223 0.562446 Fe\n0.860777 0.139223 0.937554 Fe\n0.139223 0.860777 0.437554 Fe\n0.139223 0.860777 0.062446 Fe\n0.694538 0.305462 0.417220 O\n0.694538 0.305462 0.082780 O\n0.950604 0.049396 0.118172 O\n0.950604 0.049396 0.381828 O\n0.748775 0.251225 0.750000 O\n0.251225 0.748775 0.250000 O\n0.049396 0.950604 0.618172 O\n0.305462 0.694538 0.582780 O\n0.305462 0.694538 0.917220 O\n0.049396 0.950604 0.881828 O\n",
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{
"id": "mp-1245504",
"created_at": "2022-09-04T14:41:34.865787Z",
"structure_string": "Cr2 Fe4 N6\n1.0\n5.231989 0.059617 0.000000\n-2.564807 4.441872 0.000000\n0.000000 0.000000 4.890920\nCr Fe N\n2 4 6\ndirect\n0.000000 0.670197 0.526311 Cr\n0.000000 0.329803 0.026311 Cr\n0.378192 0.381989 0.475717 Fe\n0.621808 0.003797 0.475717 Fe\n0.621808 0.618011 0.975717 Fe\n0.378192 0.996203 0.975717 Fe\n0.295243 0.290481 0.844965 N\n0.704757 0.995239 0.844965 N\n0.704757 0.709519 0.344965 N\n0.295243 0.004761 0.344965 N\n0.000000 0.671184 0.904325 N\n0.000000 0.328816 0.404325 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"N"
],
"chemical_system": "Cr-Fe-N",
"density": 5.971108718789152,
"density_atomic": 0.10488412272524057,
"volume": 114.41197855499797,
"volume_molar": 5.741708662402493,
"formula_full": "Cr2 Fe4 N6",
"formula_reduced": "CrFe2N3",
"formula_anonymous": "AB2C3",
"energy": -107.10843656999998,
"energy_per_atom": -8.925703047499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.94243657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9271993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.092000Z",
"spacegroup": 36
},
{
"id": "mp-1226104",
"created_at": "2022-09-04T14:44:16.630115Z",
"structure_string": "Cr2 Fe4 As12\n1.0\n2.899986 0.000000 0.000000\n0.000000 5.393796 0.000000\n0.000000 0.015001 18.309422\nCr Fe As\n2 4 12\ndirect\n0.500000 0.499917 0.666955 Cr\n0.500000 0.500083 0.333045 Cr\n0.500000 0.500000 0.000000 Fe\n0.000000 0.001620 0.836053 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.998380 0.163947 Fe\n0.500000 0.316116 0.791535 As\n0.500000 0.316538 0.456958 As\n0.500000 0.320639 0.119296 As\n0.500000 0.683462 0.543042 As\n0.500000 0.683884 0.208465 As\n0.500000 0.679361 0.880704 As\n0.000000 0.832102 0.715816 As\n0.000000 0.832518 0.381336 As\n0.000000 0.819786 0.045484 As\n0.000000 0.167482 0.618664 As\n0.000000 0.167898 0.284184 As\n0.000000 0.180214 0.954516 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"As"
],
"chemical_system": "As-Cr-Fe",
"density": 7.110944775850881,
"density_atomic": 0.0628503140940512,
"volume": 286.3947501211248,
"volume_molar": 9.581719434191337,
"formula_full": "Cr2 Fe4 As12",
"formula_reduced": "Cr(FeAs3)2",
"formula_anonymous": "AB2C6",
"energy": -112.71183012,
"energy_per_atom": -6.26176834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.71183012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9978561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.351000Z",
"spacegroup": 10
}
]
}