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{
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{
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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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"formula_full": "Cr8 Cu4 S16",
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{
"id": "mp-1041777",
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"structure_string": "Cr12 Cu6 O42\n1.0\n9.213649 0.000000 0.000000\n0.000000 11.194573 -0.574230\n0.000000 -0.231443 10.152446\nCr Cu O\n12 6 42\ndirect\n0.207908 0.153910 0.291230 Cr\n0.757733 0.173982 0.378244 Cr\n0.242267 0.173982 0.878244 Cr\n0.792092 0.153910 0.791230 Cr\n0.291457 0.465118 0.958767 Cr\n0.757733 0.826018 0.121756 Cr\n0.708543 0.465118 0.458767 Cr\n0.242267 0.826018 0.621756 Cr\n0.291457 0.534882 0.541233 Cr\n0.708543 0.534882 0.041233 Cr\n0.792092 0.846090 0.708770 Cr\n0.207908 0.846090 0.208770 Cr\n0.937888 0.809871 0.411970 Cu\n0.062112 0.190129 0.588030 Cu\n0.438390 0.500000 0.250000 Cu\n0.937888 0.190129 0.088030 Cu\n0.561610 0.500000 0.750000 Cu\n0.062112 0.809871 0.911970 Cu\n0.790654 0.184189 0.955224 O\n0.788689 0.829908 0.284190 O\n0.826194 0.000000 0.750000 O\n0.865033 0.505306 0.098465 O\n0.351824 0.930809 0.592404 O\n0.923772 0.230681 0.722011 O\n0.327814 0.310932 0.933956 O\n0.134967 0.505306 0.598465 O\n0.710959 0.494674 0.878794 O\n0.351824 0.069191 0.907596 O\n0.710959 0.505326 0.621206 O\n0.418968 0.539611 0.880527 O\n0.911362 0.841689 0.038290 O\n0.076228 0.230681 0.222011 O\n0.672186 0.689068 0.066044 O\n0.327814 0.689068 0.566044 O\n0.923772 0.769319 0.777989 O\n0.648176 0.069191 0.407596 O\n0.209346 0.184189 0.455224 O\n0.581032 0.460389 0.119473 O\n0.361643 0.808366 0.265221 O\n0.289041 0.505326 0.121206 O\n0.088638 0.841689 0.538290 O\n0.289041 0.494674 0.378794 O\n0.865033 0.494694 0.401535 O\n0.581032 0.539611 0.380527 O\n0.134967 0.494694 0.901535 O\n0.638357 0.808366 0.765221 O\n0.638357 0.191634 0.734779 O\n0.088638 0.158311 0.961710 O\n0.076228 0.769319 0.277989 O\n0.790654 0.815811 0.544776 O\n0.173806 0.000000 0.250000 O\n0.211311 0.829908 0.784190 O\n0.648176 0.930809 0.092404 O\n0.911362 0.158311 0.461710 O\n0.209346 0.815811 0.044776 O\n0.788689 0.170092 0.215810 O\n0.418968 0.460389 0.619473 O\n0.672186 0.310932 0.433956 O\n0.211311 0.170092 0.715810 O\n0.361643 0.191634 0.234779 O\n",
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"elements": [
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{
"id": "mp-1283513",
"created_at": "2022-09-04T14:46:30.198551Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n-2.833352 2.834674 -4.312875\n2.834772 -2.832602 -4.312457\n-3.051851 -3.051156 -4.310277\nCr Cu O\n4 2 8\ndirect\n0.625038 0.875021 0.749965 Cr\n0.124985 0.374989 0.250019 Cr\n0.624969 0.375013 0.250034 Cr\n0.624944 0.375027 0.750000 Cr\n0.006122 0.993717 0.999991 Cu\n0.254530 0.745633 0.499972 Cu\n0.407072 0.158565 0.217135 O\n0.372975 0.626923 0.782979 O\n0.874345 0.125769 0.717314 O\n0.840058 0.593809 0.283117 O\n0.841466 0.592935 0.782864 O\n0.373102 0.627042 0.217035 O\n0.874260 0.125645 0.282666 O\n0.406134 0.159911 0.716911 O\n",
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"density": 5.153194563160499,
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{
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"structure_string": "Cr4 Cu2 O8\n1.0\n-3.033929 -3.033929 4.087913\n-3.033965 3.033958 -4.087918\n3.033958 -3.033961 -4.087915\nCr Cu O\n4 2 8\ndirect\n0.250005 0.875002 0.624995 Cr\n0.749993 0.374991 0.624996 Cr\n0.749996 0.375004 0.124999 Cr\n0.250005 0.375004 0.625008 Cr\n0.500000 0.749998 0.250002 Cu\n0.000001 0.000002 0.999999 Cu\n0.219394 0.598919 0.379525 O\n0.780606 0.160130 0.379524 O\n0.719412 0.589897 0.870487 O\n0.280589 0.151075 0.870486 O\n0.780606 0.620475 0.401081 O\n0.219395 0.620476 0.839870 O\n0.280588 0.129513 0.410102 O\n0.719411 0.129514 0.848925 O\n",
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{
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{
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"id": "mp-1194161",
"created_at": "2022-09-04T14:42:16.069742Z",
"structure_string": "Cr2 Cu5 P4 O18\n1.0\n3.228005 6.631481 0.000000\n-3.228005 6.631481 0.000000\n0.000000 3.182036 7.757535\nCr Cu P O\n2 5 4 18\ndirect\n0.390571 0.390571 0.970505 Cr\n0.609429 0.609429 0.029495 Cr\n0.119783 0.632520 0.269115 Cu\n0.632520 0.119783 0.269115 Cu\n0.880217 0.367480 0.730885 Cu\n0.367480 0.880217 0.730885 Cu\n0.000000 0.000000 0.500000 Cu\n0.341535 0.341535 0.594806 P\n0.658465 0.658465 0.405194 P\n0.126015 0.126015 0.089703 P\n0.873985 0.873985 0.910297 P\n0.024359 0.024359 0.260952 O\n0.975641 0.975641 0.739048 O\n0.230495 0.230495 0.125768 O\n0.769505 0.769505 0.874232 O\n0.183566 0.588252 0.491329 O\n0.588252 0.183566 0.491329 O\n0.816434 0.411748 0.508671 O\n0.411748 0.816434 0.508671 O\n0.076078 0.691635 0.018248 O\n0.691635 0.076078 0.018248 O\n0.923922 0.308365 0.981752 O\n0.308365 0.923922 0.981752 O\n0.364946 0.364946 0.757433 O\n0.635054 0.635054 0.242567 O\n0.786384 0.786384 0.359839 O\n0.213616 0.213616 0.640161 O\n0.442948 0.442948 0.164988 O\n0.557052 0.557052 0.835012 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Cr",
"Cu",
"P",
"O"
],
"chemical_system": "Cr-Cu-O-P",
"density": 4.1678463010394555,
"density_atomic": 0.08731714559479792,
"volume": 332.1226295529263,
"volume_molar": 6.896859395686407,
"formula_full": "Cr2 Cu5 P4 O18",
"formula_reduced": "Cr2Cu5(P2O9)2",
"formula_anonymous": "A2B4C5D18",
"energy": -209.60607765,
"energy_per_atom": -7.227795781034483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.24207765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0007089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.870000Z",
"spacegroup": 12
},
{
"id": "mp-1182221",
"created_at": "2022-09-04T14:45:09.534272Z",
"structure_string": "Cr2 Cu3 O12 F12\n1.0\n7.735435 -0.258036 -0.214074\n-0.650066 7.756560 -0.446953\n-0.261585 -0.379985 7.880960\nCr Cu O F\n2 3 12 12\ndirect\n0.998828 0.500836 0.999256 Cr\n0.501137 0.997597 0.497953 Cr\n0.999973 0.999979 0.997903 Cu\n0.997755 0.500090 0.498290 Cu\n0.509457 0.498197 0.996860 Cu\n0.827660 0.068734 0.149815 O\n0.171489 0.931151 0.846736 O\n0.757114 0.043573 0.996335 O\n0.241549 0.956645 0.000472 O\n0.880725 0.704543 0.499909 O\n0.114628 0.296402 0.497898 O\n0.773837 0.576101 0.535199 O\n0.221670 0.425136 0.463294 O\n0.497075 0.674251 0.848908 O\n0.505703 0.324538 0.150719 O\n0.566955 0.473892 0.230156 O\n0.435711 0.525033 0.769005 O\n0.928173 0.724498 0.039718 F\n0.066844 0.276495 0.958067 F\n0.941598 0.453748 0.219603 F\n0.052547 0.546291 0.778208 F\n0.768929 0.421529 0.921864 F\n0.226391 0.580106 0.077377 F\n0.559807 0.910185 0.290509 F\n0.441343 0.084453 0.703574 F\n0.722171 0.000955 0.582269 F\n0.278654 0.994604 0.411918 F\n0.555385 0.216938 0.447650 F\n0.446085 0.778042 0.546855 F\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Cr",
"Cu",
"O",
"F"
],
"chemical_system": "Cr-Cu-F-O",
"density": 2.5263124732825593,
"density_atomic": 0.06174056822280813,
"volume": 469.707371259451,
"volume_molar": 9.75394450253101,
"formula_full": "Cr2 Cu3 O12 F12",
"formula_reduced": "Cr2Cu3(OF)12",
"formula_anonymous": "A2B3C12D12",
"energy": -149.11482748,
"energy_per_atom": -5.141890602758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.64082748,
"band_gap": 1.1062999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0001077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.833000Z",
"spacegroup": 1
}
]
}