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{
"id": "mp-776058",
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"structure_string": "Cr2 Fe3 Co1 P6 O24\n1.0\n7.180000 -4.287197 0.000000\n7.180000 4.287197 0.000000\n4.620104 0.000000 6.970445\nCr Fe Co P O\n2 3 1 6 24\ndirect\n0.000106 0.000106 0.000106 Cr\n0.499410 0.499410 0.499410 Cr\n0.145055 0.145055 0.145055 Fe\n0.353402 0.353402 0.353402 Fe\n0.646367 0.646367 0.646367 Fe\n0.859661 0.859661 0.859661 Co\n0.750075 0.045152 0.459954 P\n0.045152 0.459954 0.750075 P\n0.459954 0.750075 0.045152 P\n0.548950 0.246268 0.949638 P\n0.949638 0.548950 0.246268 P\n0.246268 0.949638 0.548950 P\n0.315454 0.106538 0.511461 O\n0.511461 0.315454 0.106538 O\n0.906635 0.057325 0.254020 O\n0.106538 0.511461 0.315454 O\n0.816623 0.008486 0.617756 O\n0.594804 0.251208 0.438737 O\n0.057325 0.254020 0.906635 O\n0.251208 0.438737 0.594804 O\n0.393425 0.173967 0.992662 O\n0.438737 0.594804 0.251208 O\n0.753388 0.086972 0.937303 O\n0.992662 0.393425 0.173967 O\n0.008486 0.617756 0.816623 O\n0.254020 0.906635 0.057325 O\n0.565227 0.402305 0.746721 O\n0.617756 0.816623 0.008486 O\n0.746721 0.565227 0.402305 O\n0.937303 0.753388 0.086972 O\n0.402305 0.746721 0.565227 O\n0.173967 0.992662 0.393425 O\n0.894286 0.497503 0.673156 O\n0.086972 0.937303 0.753388 O\n0.497503 0.673156 0.894286 O\n0.673156 0.894286 0.497503 O\n",
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"spacegroup": 146
},
{
"id": "mp-1077708",
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"structure_string": "Cr4 Fe2\n1.0\n0.000000 3.292738 3.292738\n3.292738 0.000000 3.292738\n3.292738 3.292738 0.000000\nCr Fe\n4 2\ndirect\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.625000 0.625000 Cr\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n",
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"formula_full": "Cr4 Fe2",
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},
{
"id": "mp-558380",
"created_at": "2022-09-04T14:40:04.291883Z",
"structure_string": "Cr4 F10\n1.0\n3.811707 4.012159 0.000000\n-3.811707 4.012159 0.000000\n0.000000 3.772736 6.264226\nCr F\n4 10\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.323983 0.314465 0.459273 F\n0.685535 0.676017 0.040727 F\n0.676017 0.685535 0.540727 F\n0.314465 0.323983 0.959273 F\n0.815661 0.184339 0.250000 F\n0.184339 0.815661 0.750000 F\n0.089882 0.641210 0.178372 F\n0.358790 0.910118 0.321628 F\n0.910118 0.358790 0.821628 F\n0.641210 0.089882 0.678372 F\n",
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"density": 3.4490751947763756,
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"volume": 191.59980321982857,
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"formula_full": "Cr4 F10",
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"spacegroup": 15
},
{
"id": "mp-22625",
"created_at": "2022-09-04T14:47:29.406043Z",
"structure_string": "Cr4 Cu2 Te8\n1.0\n0.000000 5.598218 5.598218\n5.598218 0.000000 5.598218\n5.598218 5.598218 0.000000\nCr Cu Te\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Cu\n0.367864 0.896408 0.367864 Te\n0.882136 0.882136 0.353592 Te\n0.353592 0.882136 0.882136 Te\n0.882136 0.882136 0.882136 Te\n0.896408 0.367864 0.367864 Te\n0.367864 0.367864 0.367864 Te\n0.367864 0.367864 0.896408 Te\n0.882136 0.353592 0.882136 Te\n",
"nsites": 14,
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"elements": [
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"formula_full": "Cr4 Cu2 Te8",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:38:14.696000Z",
"spacegroup": 227
},
{
"id": "mp-1226392",
"created_at": "2022-09-04T14:39:36.917374Z",
"structure_string": "Cr4 Cu2 Se4 S4\n1.0\n0.000000 5.071420 5.071420\n5.071420 0.000000 5.071420\n5.071420 5.071420 0.000000\nCr Cu Se S\n4 2 4 4\ndirect\n0.645986 0.118005 0.118005 Cr\n0.118005 0.645986 0.118005 Cr\n0.118005 0.118005 0.645986 Cr\n0.118005 0.118005 0.118005 Cr\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Cu\n0.901202 0.366266 0.366266 Se\n0.366266 0.901202 0.366266 Se\n0.366266 0.366266 0.901202 Se\n0.366266 0.366266 0.366266 Se\n0.352967 0.882344 0.882344 S\n0.882344 0.352967 0.882344 S\n0.882344 0.882344 0.352967 S\n0.882344 0.882344 0.882344 S\n",
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],
"chemical_system": "Cr-Cu-S-Se",
"density": 4.959822731850372,
"density_atomic": 0.053667245189461275,
"volume": 260.86675309261454,
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"formula_full": "Cr4 Cu2 Se4 S4",
"formula_reduced": "Cr2Cu(SeS)2",
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"updated_at": "2021-11-28T01:34:34.421000Z",
"spacegroup": 216
},
{
"id": "mp-3880",
"created_at": "2022-09-04T14:39:34.535843Z",
"structure_string": "Cr4 Cu2 Se8\n1.0\n0.000000 5.209659 5.209659\n5.209659 0.000000 5.209659\n5.209659 5.209659 0.000000\nCr Cu Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.625000 0.625000 Cr\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Cu\n0.852282 0.382573 0.382573 Se\n0.382573 0.852282 0.382573 Se\n0.382573 0.382573 0.852282 Se\n0.382573 0.382573 0.382573 Se\n0.397718 0.867427 0.867427 Se\n0.867427 0.397718 0.867427 Se\n0.867427 0.867427 0.397718 Se\n0.867427 0.867427 0.867427 Se\n",
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"density": 5.676861066781437,
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"volume": 282.7859888062648,
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"formula_full": "Cr4 Cu2 Se8",
"formula_reduced": "Cr2CuSe4",
"formula_anonymous": "AB2C4",
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{
"id": "mp-1226394",
"created_at": "2022-09-04T14:46:19.732358Z",
"structure_string": "Cr4 Cu2 Se6 Br2\n1.0\n6.456807 -3.725186 0.000000\n6.456807 3.725186 0.000000\n4.307601 0.000000 6.083744\nCr Cu Se Br\n4 2 6 2\ndirect\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.111648 0.111648 0.111648 Cu\n0.888352 0.888352 0.888352 Cu\n0.740415 0.279111 0.740415 Se\n0.279111 0.740415 0.740415 Se\n0.740415 0.740415 0.279111 Se\n0.259585 0.720889 0.259585 Se\n0.720889 0.259585 0.259585 Se\n0.259585 0.259585 0.720889 Se\n0.744688 0.744688 0.744688 Br\n0.255312 0.255312 0.255312 Br\n",
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"volume": 292.6622410389241,
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"formula_full": "Cr4 Cu2 Se6 Br2",
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{
"id": "mp-1238841",
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"structure_string": "Cr8 Cu4 S16\n1.0\n5.890237 0.000000 0.000000\n0.000000 6.824543 0.000000\n0.000000 0.000000 12.036727\nCr Cu S\n8 4 16\ndirect\n0.987407 0.000000 0.243928 Cr\n0.987407 0.000000 0.756072 Cr\n0.012593 0.500000 0.256072 Cr\n0.012593 0.500000 0.743928 Cr\n0.500000 0.250000 0.250000 Cr\n0.500000 0.750000 0.750000 Cr\n0.500000 0.750000 0.250000 Cr\n0.500000 0.250000 0.750000 Cr\n0.356546 0.000000 0.000000 Cu\n0.643454 0.500000 0.500000 Cu\n0.037205 0.000000 0.500000 Cu\n0.962795 0.500000 0.000000 Cu\n0.834882 0.253276 0.364249 S\n0.834882 0.746724 0.635751 S\n0.165118 0.753276 0.135751 S\n0.165118 0.246724 0.864249 S\n0.165118 0.246724 0.135751 S\n0.165118 0.753276 0.864249 S\n0.834882 0.746724 0.364249 S\n0.834882 0.253276 0.635751 S\n0.650015 0.000000 0.137538 S\n0.650015 0.000000 0.862462 S\n0.349985 0.500000 0.362462 S\n0.349985 0.500000 0.637538 S\n0.320862 0.000000 0.356836 S\n0.320862 0.000000 0.643164 S\n0.679138 0.500000 0.143164 S\n0.679138 0.500000 0.856836 S\n",
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{
"id": "mp-1238791",
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"structure_string": "Cr2 Cu1 S4\n1.0\n1.672144 6.262894 0.000000\n-1.672144 6.262894 0.000000\n0.000000 2.473138 5.098944\nCr Cu S\n2 1 4\ndirect\n0.757258 0.757258 0.189393 Cr\n0.242742 0.242742 0.810607 Cr\n0.500000 0.500000 0.500000 Cu\n0.383524 0.383524 0.959079 S\n0.616476 0.616476 0.040921 S\n0.852734 0.852734 0.485407 S\n0.147266 0.147266 0.514593 S\n",
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{
"id": "mp-1238816",
"created_at": "2022-09-04T14:48:24.431849Z",
"structure_string": "Cr8 Cu4 S16\n1.0\n6.216332 -0.038307 0.535949\n-0.095019 7.130669 1.077290\n-0.046952 -0.099821 12.000041\nCr Cu S\n8 4 16\ndirect\n0.145097 0.700091 0.705245 Cr\n0.854903 0.299909 0.294755 Cr\n0.243131 0.877984 0.999470 Cr\n0.756869 0.122016 0.000530 Cr\n0.368899 0.552693 0.294035 Cr\n0.631101 0.447307 0.705965 Cr\n0.372094 0.049684 0.296779 Cr\n0.627906 0.950316 0.703221 Cr\n0.128233 0.201031 0.705653 Cu\n0.871767 0.798969 0.294347 Cu\n0.250688 0.373014 0.999143 Cu\n0.749312 0.626986 0.000857 Cu\n0.103410 0.652925 0.891047 S\n0.896590 0.347075 0.108953 S\n0.098325 0.146020 0.898136 S\n0.901675 0.853980 0.101864 S\n0.197092 0.782017 0.368560 S\n0.802908 0.217983 0.631440 S\n0.182883 0.284208 0.365956 S\n0.817117 0.715792 0.634044 S\n0.310089 0.967784 0.631589 S\n0.689911 0.032216 0.368411 S\n0.313728 0.467575 0.633041 S\n0.686272 0.532425 0.366959 S\n0.404874 0.094814 0.107088 S\n0.595126 0.905186 0.892912 S\n0.393464 0.601779 0.107085 S\n0.606536 0.398221 0.892915 S\n",
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{
"id": "mp-1238867",
"created_at": "2022-09-04T14:45:39.381325Z",
"structure_string": "Cr8 Cu4 S16\n1.0\n3.426823 0.000000 0.000000\n0.000000 10.757908 0.000000\n0.000000 0.000000 12.237567\nCr Cu S\n8 4 16\ndirect\n0.250000 0.046835 0.124091 Cr\n0.750000 0.953165 0.875909 Cr\n0.750000 0.453165 0.624091 Cr\n0.250000 0.546835 0.375909 Cr\n0.250000 0.102467 0.586859 Cr\n0.750000 0.897533 0.413141 Cr\n0.750000 0.397533 0.086859 Cr\n0.250000 0.602467 0.913141 Cr\n0.250000 0.264762 0.338950 Cu\n0.750000 0.735238 0.661050 Cu\n0.750000 0.235238 0.838950 Cu\n0.250000 0.764762 0.161050 Cu\n0.750000 0.071349 0.714753 S\n0.250000 0.928651 0.285247 S\n0.250000 0.428651 0.214753 S\n0.750000 0.571349 0.785247 S\n0.250000 0.094996 0.937115 S\n0.750000 0.905004 0.062885 S\n0.750000 0.405004 0.437115 S\n0.250000 0.594996 0.562885 S\n0.750000 0.116666 0.449508 S\n0.250000 0.883334 0.550492 S\n0.250000 0.383334 0.949508 S\n0.750000 0.616666 0.050492 S\n0.750000 0.186632 0.163624 S\n0.250000 0.813368 0.836376 S\n0.250000 0.313368 0.663624 S\n0.750000 0.686632 0.336376 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Cu",
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],
"chemical_system": "Cr-Cu-S",
"density": 4.355018799300715,
"density_atomic": 0.062064526970173915,
"volume": 451.1433723398205,
"volume_molar": 9.703031754183892,
"formula_full": "Cr8 Cu4 S16",
"formula_reduced": "Cr2CuS4",
"formula_anonymous": "AB2C4",
"energy": -179.75285518,
"energy_per_atom": -6.419744827857143,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -171.70485518,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:07.253000Z",
"spacegroup": 62
},
{
"id": "mp-1238809",
"created_at": "2022-09-04T14:46:05.778582Z",
"structure_string": "Cr8 Cu4 S16\n1.0\n11.309593 0.000000 0.000000\n0.000000 3.408284 0.000000\n0.000000 0.000000 11.801324\nCr Cu S\n8 4 16\ndirect\n0.109717 0.250000 0.079919 Cr\n0.890283 0.750000 0.920081 Cr\n0.390283 0.750000 0.579919 Cr\n0.609717 0.250000 0.420081 Cr\n0.144084 0.250000 0.705907 Cr\n0.855916 0.750000 0.294093 Cr\n0.355916 0.750000 0.205907 Cr\n0.644084 0.250000 0.794093 Cr\n0.124769 0.750000 0.423336 Cu\n0.875231 0.250000 0.576664 Cu\n0.375231 0.250000 0.923336 Cu\n0.624769 0.750000 0.076664 Cu\n0.032946 0.750000 0.613778 S\n0.967054 0.250000 0.386222 S\n0.467054 0.250000 0.113778 S\n0.532946 0.750000 0.886222 S\n0.031750 0.250000 0.881771 S\n0.968250 0.750000 0.118229 S\n0.468250 0.750000 0.381771 S\n0.531750 0.250000 0.618229 S\n0.214222 0.250000 0.253508 S\n0.785778 0.750000 0.746492 S\n0.285778 0.750000 0.753508 S\n0.714222 0.250000 0.246492 S\n0.247632 0.750000 0.029880 S\n0.752368 0.250000 0.970120 S\n0.252368 0.250000 0.529880 S\n0.747632 0.750000 0.470120 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S",
"density": 4.319078821397558,
"density_atomic": 0.061552336821135735,
"volume": 454.89743275490736,
"volume_molar": 9.783772755045309,
"formula_full": "Cr8 Cu4 S16",
"formula_reduced": "Cr2CuS4",
"formula_anonymous": "AB2C4",
"energy": -179.96554638,
"energy_per_atom": -6.427340942142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -171.91754638,
"band_gap": 0.0,
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"total_magnetization": 20.2972469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.462000Z",
"spacegroup": 62
}
]
}