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{
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{
"id": "mp-1025239",
"created_at": "2022-09-04T14:42:17.951857Z",
"structure_string": "Cr2 Co1 Te4\n1.0\n2.005627 6.653172 0.000000\n-2.005627 6.653172 0.000000\n0.000000 3.464670 5.948616\nCr Co Te\n2 1 4\ndirect\n0.742537 0.742537 0.275978 Cr\n0.257463 0.257463 0.724022 Cr\n0.000000 0.000000 0.000000 Co\n0.885595 0.885595 0.446107 Te\n0.114405 0.114405 0.553893 Te\n0.627002 0.627002 0.030052 Te\n0.372998 0.372998 0.969948 Te\n",
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"updated_at": "2021-11-28T01:35:42.765000Z",
"spacegroup": 12
},
{
"id": "mp-1226381",
"created_at": "2022-09-04T14:39:42.415978Z",
"structure_string": "Cr4 Co2 Se2 S6\n1.0\n-4.948062 0.001415 -4.932717\n4.949477 -4.949477 0.000000\n-4.946646 -4.946646 0.000000\nCr Co Se S\n4 2 2 6\ndirect\n0.514121 0.507409 0.992940 Cr\n0.514121 0.006712 0.992940 Cr\n0.998743 0.999371 0.519359 Cr\n0.998743 0.999371 0.981898 Cr\n0.711477 0.355739 0.394261 Co\n0.266416 0.633208 0.616792 Co\n0.002362 0.758697 0.248819 Se\n0.002362 0.243666 0.248819 Se\n0.483964 0.241982 0.774018 S\n0.483964 0.241982 0.242018 S\n0.996687 0.246205 0.751657 S\n0.996687 0.750482 0.751657 S\n0.515177 0.757588 0.226876 S\n0.515177 0.757588 0.757947 S\n",
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"volume": 241.53848486666303,
"volume_molar": 10.389848248744105,
"formula_full": "Cr4 Co2 Se2 S6",
"formula_reduced": "Cr2CoSeS3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 44
},
{
"id": "mp-1078160",
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"structure_string": "Cr2 Co1 Se4\n1.0\n1.828047 6.301754 0.000000\n-1.828047 6.301754 0.000000\n0.000000 3.072886 5.572277\nCr Co Se\n2 1 4\ndirect\n0.260433 0.260433 0.718528 Cr\n0.739567 0.739567 0.281472 Cr\n0.000000 0.000000 0.000000 Co\n0.371579 0.371579 0.972279 Se\n0.628421 0.628421 0.027721 Se\n0.114960 0.114960 0.556946 Se\n0.885040 0.885040 0.443054 Se\n",
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"density_atomic": 0.054523853713917166,
"volume": 128.38417542399898,
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"formula_full": "Cr2 Co1 Se4",
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"formula_anonymous": "AB2C4",
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{
"id": "mp-1399607",
"created_at": "2022-09-04T14:42:15.717827Z",
"structure_string": "Cr2 Co1 Se4\n1.0\n4.943340 0.000000 0.000000\n-0.790010 5.038443 0.000000\n-1.860291 -2.617595 5.587115\nCr Co Se\n2 1 4\ndirect\n0.387558 0.123753 0.235730 Cr\n0.612442 0.876247 0.764270 Cr\n0.000000 0.000000 0.000000 Co\n0.869066 0.178455 0.307353 Se\n0.497478 0.327780 0.803410 Se\n0.502522 0.672220 0.196590 Se\n0.130934 0.821545 0.692647 Se\n",
"nsites": 7,
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"density": 5.713041875396101,
"density_atomic": 0.05030296654441675,
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"formula_full": "Cr2 Co1 Se4",
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"energy": -37.07758658,
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{
"id": "mp-686354",
"created_at": "2022-09-04T14:46:26.911154Z",
"structure_string": "Cr16 Co8 Se32\n1.0\n4.649117 0.234952 -1.368095\n-0.495397 4.791132 -2.832139\n2.207162 -0.346397 49.338192\nCr Co Se\n16 8 32\ndirect\n0.274799 0.299206 0.942685 Cr\n0.256416 0.290852 0.855218 Cr\n0.671252 0.791078 0.934674 Cr\n0.360423 0.112561 0.723543 Cr\n0.637456 0.761083 0.772892 Cr\n0.345798 0.207164 0.601613 Cr\n0.625386 0.884491 0.651599 Cr\n0.365211 0.130262 0.472494 Cr\n0.629048 0.831805 0.523515 Cr\n0.360503 0.236224 0.352934 Cr\n0.639439 0.875592 0.400921 Cr\n0.242156 0.221373 0.183683 Cr\n0.744407 0.708833 0.269826 Cr\n0.186533 0.260442 0.021233 Cr\n0.687184 0.728522 0.182017 Cr\n0.817885 0.734811 0.102971 Cr\n0.962314 0.970333 0.874367 Co\n0.954808 0.004813 0.749769 Co\n0.032973 0.009410 0.626485 Co\n0.022591 0.008541 0.501409 Co\n0.042392 -0.014529 0.374980 Co\n0.043164 0.035964 0.251387 Co\n0.377054 0.292505 0.106527 Co\n0.693521 0.716595 0.021630 Co\n0.098262 0.770755 0.907134 Se\n0.435202 0.820109 0.978970 Se\n0.157860 0.891411 0.789385 Se\n0.588014 0.267209 0.903062 Se\n0.254305 0.657468 0.842683 Se\n0.158449 0.814587 0.660449 Se\n0.195745 0.883011 0.037741 Se\n0.641482 0.327775 0.779562 Se\n0.292072 0.670792 0.721756 Se\n0.171274 0.841223 0.537601 Se\n0.751098 0.123168 0.838387 Se\n0.690548 0.330022 0.654057 Se\n0.336062 0.673073 0.596338 Se\n0.168913 0.789013 0.408398 Se\n0.830666 0.203508 0.716384 Se\n0.670672 0.317200 0.528076 Se\n0.313198 0.656782 0.469753 Se\n0.252661 0.878686 0.287389 Se\n0.817260 0.144857 0.588353 Se\n0.711053 0.320630 0.403498 Se\n0.353373 0.663777 0.345205 Se\n0.785468 0.085425 0.083606 Se\n0.838897 0.175103 0.464384 Se\n0.750796 0.346752 0.283148 Se\n0.409241 0.735018 0.222470 Se\n0.885367 0.295494 0.973325 Se\n0.840553 0.105341 0.336006 Se\n0.295323 0.586810 0.085055 Se\n0.602740 0.192366 0.148718 Se\n0.896284 0.240139 0.219271 Se\n0.718028 0.406193 0.040392 Se\n0.116423 0.688370 0.151071 Se\n",
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"formula_full": "Cr16 Co8 Se32",
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"spacegroup": 1
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{
"id": "mp-937728",
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"structure_string": "Cr2 Co1 Se4\n1.0\n4.943340 0.000000 0.000000\n-0.790010 5.038443 0.000000\n-1.860291 -2.617595 5.587115\nCr Co Se\n2 1 4\ndirect\n0.151828 0.888023 0.235730 Cr\n0.848172 0.111977 0.764270 Cr\n0.000000 0.000000 0.000000 Co\n0.561713 0.871101 0.307353 Se\n0.694067 0.524370 0.803410 Se\n0.305933 0.475630 0.196590 Se\n0.438287 0.128899 0.692647 Se\n",
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{
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"structure_string": "Cr2 Co1 Se4\n1.0\n4.621620 0.718149 -2.033448\n-0.031434 4.996214 -4.070036\n-0.233225 -0.906043 6.833560\nCr Co Se\n2 1 4\ndirect\n0.640517 0.612442 0.376712 Cr\n0.359483 0.387558 0.623288 Cr\n0.000000 0.000000 0.000000 Co\n0.514192 0.130934 0.823580 Se\n0.868810 0.502522 0.699112 Se\n0.131190 0.497478 0.300888 Se\n0.485808 0.869066 0.176420 Se\n",
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{
"id": "mp-1226370",
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"structure_string": "Cr2 Co1 Se3 S1\n1.0\n0.000000 3.634641 0.000000\n-0.028847 0.000000 6.258412\n5.475092 1.817321 -3.081413\nCr Co Se S\n2 1 3 1\ndirect\n0.257764 0.716713 0.484471 Cr\n0.733877 0.295081 0.532246 Cr\n0.002440 0.987167 0.995121 Co\n0.887362 0.439753 0.225277 Se\n0.370263 0.970308 0.259474 Se\n0.626254 0.031148 0.747492 Se\n0.122040 0.559830 0.755920 S\n",
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"formula_full": "Cr2 Co1 Se3 S1",
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{
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"structure_string": "Cr4 Co2 S8\n1.0\n0.000000 4.890007 4.890007\n4.890007 0.000000 4.890007\n4.890007 4.890007 0.000000\nCr Co S\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.625000 0.125000 Cr\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Co\n0.880941 0.357176 0.880941 S\n0.369059 0.369059 0.892824 S\n0.369059 0.369059 0.369059 S\n0.892824 0.369059 0.369059 S\n0.880941 0.880941 0.880941 S\n0.357176 0.880941 0.880941 S\n0.369059 0.892824 0.369059 S\n0.880941 0.880941 0.357176 S\n",
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{
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"structure_string": "Cr8 Co4 P12\n1.0\n3.108823 0.000000 0.000000\n0.000000 5.262367 0.000000\n0.000000 0.002856 17.620320\nCr Co P\n8 4 12\ndirect\n0.000000 0.009016 0.603188 Cr\n0.000000 0.008055 0.937514 Cr\n0.500000 0.496656 0.100859 Cr\n0.500000 0.494048 0.431538 Cr\n0.500000 0.492888 0.766203 Cr\n0.500000 0.996528 0.066815 Cr\n0.500000 0.995845 0.397848 Cr\n0.500000 0.995177 0.731794 Cr\n0.000000 0.501116 0.233270 Co\n0.000000 0.506157 0.565720 Co\n0.000000 0.505424 0.899320 Co\n0.000000 0.001457 0.265747 Co\n0.000000 0.686199 0.022156 P\n0.000000 0.690404 0.353058 P\n0.000000 0.688299 0.688312 P\n0.000000 0.189761 0.146502 P\n0.000000 0.183182 0.479279 P\n0.000000 0.183500 0.813008 P\n0.500000 0.312354 0.307251 P\n0.500000 0.316915 0.641949 P\n0.500000 0.317843 0.976429 P\n0.500000 0.811688 0.191396 P\n0.500000 0.808701 0.523715 P\n0.500000 0.808786 0.857129 P\n",
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"energy_uncorrected": -183.58145004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7262209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.949000Z",
"spacegroup": 6
},
{
"id": "mp-20758",
"created_at": "2022-09-04T14:48:14.136914Z",
"structure_string": "Cr4 Co2 O8\n1.0\n1.728687 4.889415 2.994152\n0.000001 0.000000 5.988303\n3.457326 -4.889430 0.000001\nCr Co O\n4 2 8\ndirect\n0.500000 0.499998 0.500000 Cr\n0.500003 0.499997 0.000001 Cr\n0.999997 0.000003 0.499995 Cr\n0.999999 0.500001 0.499999 Cr\n0.250000 0.125000 0.125001 Co\n0.750000 0.875000 0.875000 Co\n0.477115 0.738557 0.738559 O\n0.522884 0.715672 0.261443 O\n0.977115 0.261443 0.261443 O\n0.977116 0.261442 0.715673 O\n0.022885 0.738557 0.738558 O\n0.022885 0.738558 0.284328 O\n0.522884 0.261443 0.261443 O\n0.477116 0.284328 0.738558 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-O",
"density": 4.963213177313251,
"density_atomic": 0.09220051881563351,
"volume": 151.84296335679795,
"volume_molar": 6.531569276786852,
"formula_full": "Cr4 Co2 O8",
"formula_reduced": "Cr2CoO4",
"formula_anonymous": "AB2C4",
"energy": -122.31646188,
"energy_per_atom": -8.736890134285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.54846188,
"band_gap": 2.6060000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9999802,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:10.475000Z",
"spacegroup": 227
}
]
}