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{
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{
"id": "mp-1247567",
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"formula_full": "Cr2 Cu4 N6",
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"spacegroup": 36
},
{
"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",
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"formula_full": "Cr2 Cu3 O12 F12",
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"spacegroup": 1
},
{
"id": "mp-1182282",
"created_at": "2022-09-04T14:46:41.723065Z",
"structure_string": "Cr2 Cu3 O12 F12\n1.0\n7.514053 0.000000 0.000000\n-0.862699 7.645699 0.000000\n-1.189889 -1.403458 7.531278\nCr Cu O F\n2 3 12 12\ndirect\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.160713 0.836581 0.935205 O\n0.839287 0.163419 0.064795 O\n0.248667 0.995718 0.968526 O\n0.751333 0.004282 0.031474 O\n0.092814 0.498172 0.282073 O\n0.907186 0.501828 0.717927 O\n0.210327 0.450192 0.398162 O\n0.789673 0.549808 0.601838 O\n0.492641 0.141255 0.320728 O\n0.507359 0.858745 0.679272 O\n0.454012 0.759079 0.524542 O\n0.545988 0.240921 0.475458 O\n0.086343 0.960235 0.281661 F\n0.913657 0.039765 0.718339 F\n0.086439 0.792633 0.560423 F\n0.913561 0.207367 0.439577 F\n0.224329 0.126266 0.600392 F\n0.775671 0.873734 0.399608 F\n0.442529 0.714676 0.088457 F\n0.557471 0.285324 0.911543 F\n0.275001 0.392895 0.002140 F\n0.724999 0.607105 0.997860 F\n0.423804 0.532790 0.775630 F\n0.576196 0.467210 0.224370 F\n",
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"elements": [
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"density": 2.7425484760593823,
"density_atomic": 0.06702516140867114,
"volume": 432.6733332752292,
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"formula_full": "Cr2 Cu3 O12 F12",
"formula_reduced": "Cr2Cu3(OF)12",
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"updated_at": "2021-11-28T01:37:48.979000Z",
"spacegroup": 2
},
{
"id": "mp-1213744",
"created_at": "2022-09-04T14:46:16.478780Z",
"structure_string": "Cr2 Cu2 W4 O16\n1.0\n0.020552 0.000205 -5.046618\n-4.693856 -5.756959 0.050282\n-4.694548 5.757530 0.049832\nCr Cu W O\n2 2 4 16\ndirect\n0.750453 0.824053 0.176000 Cr\n0.249858 0.176035 0.824225 Cr\n0.748775 0.336292 0.663665 Cu\n0.250075 0.664198 0.336353 Cu\n0.244818 0.665127 0.837049 W\n0.744754 0.837023 0.665249 W\n0.755244 0.334782 0.162960 W\n0.255320 0.163044 0.334784 W\n0.414727 0.701453 0.063744 O\n0.585460 0.298474 0.936180 O\n0.085657 0.936237 0.298561 O\n0.914544 0.063706 0.701448 O\n0.919549 0.803523 0.923786 O\n0.080525 0.196359 0.076210 O\n0.580646 0.076218 0.196453 O\n0.419448 0.923747 0.803525 O\n0.890676 0.571114 0.184155 O\n0.109308 0.428799 0.815747 O\n0.609654 0.815736 0.428808 O\n0.390491 0.184214 0.571186 O\n0.560556 0.594482 0.694222 O\n0.439453 0.405483 0.305677 O\n0.939425 0.305726 0.405517 O\n0.060583 0.694179 0.594495 O\n",
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"elements": [
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"formula_full": "Cr2 Cu2 W4 O16",
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{
"id": "mp-1226334",
"created_at": "2022-09-04T14:44:06.757725Z",
"structure_string": "Cr2 Cu2 Sn2 Se8\n1.0\n-3.796410 3.865684 5.385827\n3.796410 -3.865684 5.385827\n3.796410 3.865684 -5.385827\nCr Cu Sn Se\n2 2 2 8\ndirect\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.879971 0.629971 0.250000 Cu\n0.120029 0.370029 0.750000 Cu\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.735959 0.732266 0.496307 Se\n0.735959 0.239653 0.003693 Se\n0.724202 0.747871 0.976332 Se\n0.271539 0.747871 0.523668 Se\n0.264041 0.267734 0.503693 Se\n0.264041 0.760347 0.996307 Se\n0.275798 0.252129 0.023668 Se\n0.728461 0.252129 0.476332 Se\n",
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"density": 5.77833414328614,
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"formula_full": "Cr2 Cu2 Sn2 Se8",
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{
"id": "mp-1226299",
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"structure_string": "Cr2 Cu2 Sn2 S8\n1.0\n-3.599677 3.661511 5.116065\n3.599677 -3.661511 5.116065\n3.599677 3.661511 -5.116065\nCr Cu Sn S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.379454 0.629454 0.750000 Cu\n0.620546 0.370546 0.250000 Cu\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.236936 0.734714 0.997778 S\n0.236936 0.239158 0.502222 S\n0.225298 0.748570 0.476728 S\n0.771842 0.748570 0.023272 S\n0.763064 0.265286 0.002222 S\n0.763064 0.760842 0.497778 S\n0.774702 0.251430 0.523272 S\n0.228158 0.251430 0.976728 S\n",
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"formula_full": "Cr2 Cu2 Sn2 S8",
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"spacegroup": 74
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{
"id": "mp-1226309",
"created_at": "2022-09-04T14:39:24.382320Z",
"structure_string": "Cr2 Cu2 S8\n1.0\n5.756665 0.000000 0.000000\n0.000000 5.742932 0.000000\n0.000000 0.014753 5.792807\nCr Cu S\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.598847 0.102121 0.110730 S\n0.098847 0.397879 0.889270 S\n0.384764 0.614680 0.402084 S\n0.884764 0.885320 0.597916 S\n0.401153 0.897879 0.889270 S\n0.901153 0.602121 0.110730 S\n0.615236 0.385320 0.597916 S\n0.115236 0.114680 0.402084 S\n",
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"density": 4.227881875463446,
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"volume": 191.51098516665266,
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"formula_full": "Cr2 Cu2 S8",
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{
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"created_at": "2022-09-04T14:39:49.840737Z",
"structure_string": "Cr2 Cu2 Rh2 Se8\n1.0\n-3.606330 3.734505 5.185209\n3.606330 -3.734505 5.185209\n3.606330 3.734505 -5.185209\nCr Cu Rh Se\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.377753 0.627753 0.750000 Cu\n0.622247 0.372247 0.250000 Cu\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.241624 0.759002 0.017378 Se\n0.241624 0.224246 0.482622 Se\n0.241750 0.757051 0.484698 Se\n0.772353 0.757051 0.015302 Se\n0.758376 0.240998 0.982622 Se\n0.758376 0.775754 0.517378 Se\n0.758250 0.242949 0.515302 Se\n0.227647 0.242949 0.984698 Se\n",
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{
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"created_at": "2022-09-04T14:43:09.165069Z",
"structure_string": "Cr2 Cu2 P4 O16\n1.0\n10.092523 -0.001995 -0.493187\n-0.001182 5.927259 0.000993\n-0.237840 0.000846 4.946979\nCr Cu P O\n2 2 4 16\ndirect\n0.211925 0.750084 0.457899 Cr\n0.788127 0.250183 0.542072 Cr\n0.304513 0.249673 0.853901 Cu\n0.695461 0.750067 0.145980 Cu\n0.097654 0.249987 0.389274 P\n0.392982 0.749805 0.945195 P\n0.606979 0.249998 0.054828 P\n0.902349 0.750177 0.610717 P\n0.054281 0.750272 0.659068 O\n0.131127 0.249702 0.705584 O\n0.159534 0.036955 0.268004 O\n0.159404 0.463415 0.268222 O\n0.320713 0.943507 0.763933 O\n0.320535 0.556097 0.764271 O\n0.369510 0.750066 0.241122 O\n0.458040 0.250013 0.095941 O\n0.541913 0.749834 0.903981 O\n0.630439 0.250017 0.758938 O\n0.679227 0.056253 0.235934 O\n0.679337 0.443732 0.235805 O\n0.840678 0.536852 0.732014 O\n0.840593 0.963220 0.732053 O\n0.868888 0.750201 0.294494 O\n0.945791 0.249891 0.340770 O\n",
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{
"id": "mp-504927",
"created_at": "2022-09-04T14:46:27.637798Z",
"structure_string": "Cr2 Cu2 O8\n1.0\n2.741577 -4.507091 0.000000\n2.741577 4.507091 0.000000\n0.000000 0.000000 5.957543\nCr Cu O\n2 2 8\ndirect\n0.632552 0.367448 0.250000 Cr\n0.367448 0.632552 0.750000 Cr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.741498 0.785446 0.750000 O\n0.258502 0.214554 0.250000 O\n0.785446 0.741498 0.250000 O\n0.214554 0.258502 0.750000 O\n0.262730 0.737270 0.969546 O\n0.737270 0.262730 0.469546 O\n0.262730 0.737270 0.530454 O\n0.737270 0.262730 0.030454 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O",
"density": 4.049912425698934,
"density_atomic": 0.08150557019420346,
"volume": 147.22920128535486,
"volume_molar": 7.388624784356499,
"formula_full": "Cr2 Cu2 O8",
"formula_reduced": "CrCuO4",
"formula_anonymous": "ABC4",
"energy": -83.31053701,
"energy_per_atom": -6.942544750833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.81653701,
"band_gap": 0.1601999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.633000Z",
"spacegroup": 63
},
{
"id": "mp-510625",
"created_at": "2022-09-04T14:41:02.051968Z",
"structure_string": "Cr2 Cu2 O4\n1.0\n-1.529063 -2.648413 0.000000\n1.529063 -2.648413 0.000000\n0.000000 1.765608 11.424401\nCr Cu O\n2 2 4\ndirect\n0.250000 0.250000 0.750000 Cr\n0.750000 0.750000 0.250000 Cr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.445956 0.445956 0.337867 O\n0.945956 0.945956 0.837867 O\n0.054044 0.054044 0.162133 O\n0.554044 0.554044 0.662133 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O",
"density": 5.295622232369865,
"density_atomic": 0.0864600460106658,
"volume": 92.52828756317238,
"volume_molar": 6.9652296498397686,
"formula_full": "Cr2 Cu2 O4",
"formula_reduced": "CrCuO2",
"formula_anonymous": "ABC2",
"energy": -61.5749095,
"energy_per_atom": -7.6968636875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.8289095,
"band_gap": 1.5890999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.293000Z",
"spacegroup": 166
}
]
}