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{
"id": "mp-505562",
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"structure_string": "Cr2 Cu2 O4\n1.0\n-1.524731 2.640903 -0.000001\n0.000003 -0.000001 11.461379\n3.049454 -0.000004 0.000001\nCr Cu O\n2 2 4\ndirect\n0.000004 0.500002 0.000007 Cr\n0.999998 0.000000 0.999998 Cr\n0.333332 0.750000 0.666665 Cu\n0.666666 0.250001 0.333331 Cu\n0.666666 0.411964 0.333333 O\n0.333333 0.911961 0.666665 O\n0.333333 0.588034 0.666666 O\n0.666666 0.088041 0.333332 O\n",
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{
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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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"updated_at": "2021-11-28T01:37:27.787000Z",
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},
{
"id": "mp-1104990",
"created_at": "2022-09-04T14:40:16.619421Z",
"structure_string": "Cr2 Cu1 N4 O8\n1.0\n6.027315 0.000000 0.000000\n-2.165980 6.836553 0.000000\n-0.264423 -2.958506 7.340572\nCr Cu N O\n2 1 4 8\ndirect\n0.688505 0.285928 0.212021 Cr\n0.311495 0.714072 0.787979 Cr\n0.000000 0.000000 0.000000 Cu\n0.031726 0.993640 0.238433 N\n0.968274 0.006360 0.761567 N\n0.354835 0.649474 0.264101 N\n0.645165 0.350526 0.735899 N\n0.619154 0.147223 0.340077 O\n0.380846 0.852777 0.659923 O\n0.444072 0.239575 0.076447 O\n0.555928 0.760425 0.923553 O\n0.908090 0.229298 0.086370 O\n0.091910 0.770702 0.913630 O\n0.782738 0.536322 0.342647 O\n0.217262 0.463678 0.657353 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Cr-Cu-N-O",
"density": 1.930002285718596,
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"volume": 302.4760388531619,
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"formula_full": "Cr2 Cu1 N4 O8",
"formula_reduced": "Cr2Cu(NO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -88.45340632,
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"updated_at": "2021-11-28T01:34:49.312000Z",
"spacegroup": 2
},
{
"id": "mp-1226364",
"created_at": "2022-09-04T14:47:02.428994Z",
"structure_string": "Cr2 Cu1 Ag1 S4\n1.0\n-1.769497 -3.064860 0.000000\n-1.775651 1.025172 6.452840\n-5.318348 3.070550 0.003141\nCr Cu Ag S\n2 1 1 4\ndirect\n0.000000 0.993671 0.003464 Cr\n0.500000 0.998282 0.498305 Cr\n0.500000 0.441342 0.353233 Cu\n0.000000 0.450470 0.849256 Ag\n0.500000 0.793906 0.235762 S\n0.000000 0.817941 0.726678 S\n0.500000 0.203550 0.757573 S\n0.000000 0.218838 0.269729 S\n",
"nsites": 8,
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],
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"formula_full": "Cr2 Cu1 Ag1 S4",
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"spacegroup": 6
},
{
"id": "mp-861562",
"created_at": "2022-09-04T14:45:09.608834Z",
"structure_string": "Cr2 Co6 O16\n1.0\n2.814663 -4.875140 0.000000\n2.814663 4.875140 0.000000\n0.000000 0.000000 8.837650\nCr Co O\n2 6 16\ndirect\n0.333333 0.666667 0.490143 Cr\n0.666667 0.333333 0.990143 Cr\n0.167344 0.832656 0.209380 Co\n0.167344 0.334689 0.209380 Co\n0.665311 0.832656 0.209380 Co\n0.334689 0.167344 0.709380 Co\n0.832656 0.665311 0.709380 Co\n0.832656 0.167344 0.709380 Co\n0.164257 0.835743 0.606973 O\n0.040804 0.520402 0.334056 O\n0.333333 0.666667 0.101311 O\n0.000000 0.000000 0.316055 O\n0.000000 0.000000 0.816055 O\n0.164257 0.328515 0.606973 O\n0.479598 0.959196 0.334056 O\n0.479598 0.520402 0.334056 O\n0.328515 0.164257 0.106973 O\n0.671485 0.835743 0.606973 O\n0.520402 0.479598 0.834056 O\n0.520402 0.040804 0.834056 O\n0.666667 0.333333 0.601311 O\n0.835743 0.671485 0.106973 O\n0.959196 0.479598 0.834056 O\n0.835743 0.164257 0.106973 O\n",
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"elements": [
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"chemical_system": "Co-Cr-O",
"density": 4.885539783827989,
"density_atomic": 0.09895345261511218,
"volume": 242.53827800582187,
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"formula_full": "Cr2 Co6 O16",
"formula_reduced": "CrCo3O8",
"formula_anonymous": "AB3C8",
"energy": -171.36296648,
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"updated_at": "2021-11-28T01:36:51.855000Z",
"spacegroup": 186
},
{
"id": "mp-1245726",
"created_at": "2022-09-04T14:42:02.443019Z",
"structure_string": "Cr2 Co6 N6\n1.0\n6.383754 0.063485 0.000000\n-3.136760 5.465817 0.000000\n0.000000 0.000000 3.876195\nCr Co N\n2 6 6\ndirect\n0.664389 0.332851 0.750000 Cr\n0.335611 0.667149 0.250000 Cr\n0.822694 0.640578 0.250000 Co\n0.821714 0.180707 0.250000 Co\n0.360577 0.179957 0.250000 Co\n0.177306 0.359422 0.750000 Co\n0.178286 0.819293 0.750000 Co\n0.639423 0.820043 0.750000 Co\n0.831543 0.660678 0.750000 N\n0.830511 0.169732 0.750000 N\n0.340078 0.170359 0.750000 N\n0.168457 0.339322 0.250000 N\n0.169489 0.830268 0.250000 N\n0.659922 0.829641 0.250000 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Cr-N",
"density": 6.612180066106271,
"density_atomic": 0.1029247071828667,
"volume": 136.02176176344275,
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"formula_full": "Cr2 Co6 N6",
"formula_reduced": "Cr(CoN)3",
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},
{
"id": "mp-744721",
"created_at": "2022-09-04T14:40:41.010017Z",
"structure_string": "Cr2 Co6 H48 C12 N60 O66\n1.0\n12.587962 7.267663 4.463320\n-12.587962 7.267663 4.463320\n-0.000000 -14.535326 4.463320\nCr Co H C N O\n2 6 48 12 60 66\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.817617 0.728161 0.271924 Co\n0.728161 0.271924 0.817617 Co\n0.271924 0.817617 0.728161 Co\n0.182383 0.271839 0.728076 Co\n0.271839 0.728076 0.182383 Co\n0.728076 0.182383 0.271839 Co\n0.987442 0.868535 0.781630 H\n0.868535 0.781630 0.987442 H\n0.781630 0.987442 0.868535 H\n0.012558 0.131465 0.218370 H\n0.131465 0.218370 0.012558 H\n0.218370 0.012558 0.131465 H\n0.956216 0.877703 0.662756 H\n0.877703 0.662756 0.956216 H\n0.662756 0.956216 0.877703 H\n0.043784 0.122297 0.337244 H\n0.122297 0.337244 0.043784 H\n0.337244 0.043784 0.122297 H\n0.864955 0.963558 0.623925 H\n0.963558 0.623925 0.864955 H\n0.623925 0.864955 0.963558 H\n0.135045 0.036442 0.376075 H\n0.036442 0.376075 0.135045 H\n0.376075 0.135045 0.036442 H\n0.841554 0.036087 0.723270 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"nsites": 194,
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"elements": [
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"density_atomic": 0.07918487772876472,
"volume": 2449.962739912491,
"volume_molar": 7.605165194076439,
"formula_full": "Cr2 Co6 H48 C12 N60 O66",
"formula_reduced": "CrCo3H24C6(N10O11)3",
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"energy": -1213.80364503,
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"spacegroup": 148
},
{
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{
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{
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}