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"results": [
{
"id": "mp-756685",
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"structure_string": "Co1 Cu4 O8\n1.0\n2.872375 5.223310 0.000000\n-2.872375 5.223310 0.000000\n0.000000 2.195609 5.026753\nCo Cu O\n1 4 8\ndirect\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.699376 0.699376 0.828041 O\n0.702018 0.264237 0.768435 O\n0.264237 0.702018 0.768435 O\n0.197520 0.197520 0.839262 O\n0.802480 0.802480 0.160738 O\n0.735763 0.297982 0.231565 O\n0.297982 0.735763 0.231565 O\n0.300624 0.300624 0.171959 O\n",
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"elements": [
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],
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},
{
"id": "mp-504711",
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"structure_string": "Co1 Cu1 O2\n1.0\n5.725894 -1.433889 0.000000\n5.725894 1.433889 0.000000\n5.366817 0.000000 2.457474\nCo Cu O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Cu\n0.891005 0.891005 0.891005 O\n0.108995 0.108995 0.108995 O\n",
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"formula_full": "Co1 Cu1 O2",
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"updated_at": "2021-11-28T01:38:14.912000Z",
"spacegroup": 166
},
{
"id": "mp-1226116",
"created_at": "2022-09-04T14:42:09.433081Z",
"structure_string": "Co2 Cu2 Ni2 S8\n1.0\n-3.344945 3.377783 4.746576\n3.344945 -3.377783 4.746576\n3.344945 3.377783 -4.746576\nCo Cu Ni S\n2 2 2 8\ndirect\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.876522 0.626522 0.250000 Cu\n0.123478 0.373478 0.750000 Cu\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.735532 0.759085 0.523553 S\n0.735532 0.211979 0.976447 S\n0.732530 0.760322 0.972208 S\n0.288114 0.760322 0.527792 S\n0.264468 0.240915 0.476447 S\n0.264468 0.788021 0.023553 S\n0.267470 0.239678 0.027792 S\n0.711886 0.239678 0.472208 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Cu-Ni-S",
"density": 4.790534757221691,
"density_atomic": 0.06526297671886118,
"volume": 214.51672454826843,
"volume_molar": 9.227499361455857,
"formula_full": "Co2 Cu2 Ni2 S8",
"formula_reduced": "CoCuNiS4",
"formula_anonymous": "ABCD4",
"energy": -76.32358663,
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"updated_at": "2021-11-28T01:35:37.797000Z",
"spacegroup": 74
},
{
"id": "mp-1215088",
"created_at": "2022-09-04T14:41:25.789387Z",
"structure_string": "Co2 Cu2 H56 S4 O44\n1.0\n0.000000 -6.510700 0.000000\n-13.636251 0.000000 3.701590\n-0.027822 0.000000 -10.944245\nCo Cu H S O\n2 2 56 4 44\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.373925 0.588199 0.968585 H\n0.626075 0.411801 0.031415 H\n0.873925 0.411801 0.531415 H\n0.126075 0.588199 0.468585 H\n0.486671 0.920871 0.187275 H\n0.513329 0.079129 0.812725 H\n0.986671 0.079129 0.312725 H\n0.013329 0.920871 0.687275 H\n0.935654 0.624391 0.856199 H\n0.064346 0.375609 0.143801 H\n0.435654 0.375609 0.643801 H\n0.564346 0.624391 0.356199 H\n0.653959 0.914248 0.511922 H\n0.346041 0.085752 0.488078 H\n0.153959 0.085752 0.988078 H\n0.846041 0.914248 0.011922 H\n0.477115 0.964789 0.752934 H\n0.522885 0.035211 0.247066 H\n0.977115 0.035211 0.747066 H\n0.022885 0.964789 0.252934 H\n0.415566 0.792328 0.957424 H\n0.584434 0.207672 0.042576 H\n0.915566 0.207672 0.542576 H\n0.084434 0.792328 0.457424 H\n0.546674 0.653430 0.700188 H\n0.453326 0.346570 0.299812 H\n0.046674 0.346570 0.799812 H\n0.953326 0.653430 0.200188 H\n0.763260 0.874890 0.871101 H\n0.236740 0.125110 0.128899 H\n0.263260 0.125110 0.628899 H\n0.736740 0.874890 0.371101 H\n0.754249 0.646128 0.962020 H\n0.245751 0.353872 0.037980 H\n0.254249 0.353872 0.537980 H\n0.745751 0.646128 0.462020 H\n0.881291 0.520102 0.620486 H\n0.118709 0.479898 0.379514 H\n0.381291 0.479898 0.879514 H\n0.618709 0.520102 0.120486 H\n0.263721 0.829918 0.865301 H\n0.736279 0.170082 0.134699 H\n0.763721 0.170082 0.634699 H\n0.236279 0.829918 0.365301 H\n0.386816 0.851208 0.582819 H\n0.613184 0.148792 0.417181 H\n0.886816 0.148792 0.917181 H\n0.113184 0.851208 0.082819 H\n0.813391 0.382906 0.799164 H\n0.186609 0.617094 0.200836 H\n0.313391 0.617094 0.700836 H\n0.686609 0.382906 0.299164 H\n0.591322 0.820916 0.646666 H\n0.408678 0.179084 0.353334 H\n0.091322 0.179084 0.853334 H\n0.908678 0.820916 0.146666 H\n0.964964 0.726523 0.673936 S\n0.035036 0.273477 0.326064 S\n0.464964 0.273477 0.826064 S\n0.535036 0.726523 0.173936 S\n0.957234 0.404862 0.817378 O\n0.042766 0.595138 0.182622 O\n0.457234 0.595138 0.682622 O\n0.542766 0.404862 0.317378 O\n0.789900 0.470212 0.568902 O\n0.210100 0.529788 0.431098 O\n0.289900 0.529788 0.931098 O\n0.710100 0.470212 0.068902 O\n0.603146 0.188286 0.777193 O\n0.396854 0.811714 0.222807 O\n0.103146 0.811714 0.722807 O\n0.896854 0.188286 0.277193 O\n0.519208 0.875285 0.622536 O\n0.480792 0.124715 0.377464 O\n0.019208 0.124715 0.877464 O\n0.980792 0.875285 0.122536 O\n0.770882 0.933983 0.942200 O\n0.229118 0.066017 0.057800 O\n0.270882 0.066017 0.557800 O\n0.729118 0.933983 0.442200 O\n0.537030 0.359956 0.783011 O\n0.462970 0.640044 0.216990 O\n0.037030 0.640044 0.716989 O\n0.962970 0.359956 0.283010 O\n0.946793 0.979620 0.670959 O\n0.053207 0.020380 0.329041 O\n0.446793 0.020380 0.829041 O\n0.553207 0.979620 0.170959 O\n0.967663 0.699331 0.531826 O\n0.032337 0.300669 0.468174 O\n0.467663 0.300669 0.968174 O\n0.532337 0.699331 0.031826 O\n0.890871 0.615563 0.939130 O\n0.109129 0.384437 0.060870 O\n0.390871 0.384437 0.560870 O\n0.609129 0.615563 0.439130 O\n0.750678 0.752126 0.721389 O\n0.249322 0.247874 0.278611 O\n0.250678 0.247874 0.778611 O\n0.749322 0.752126 0.221389 O\n0.329772 0.847778 0.949133 O\n0.670228 0.152222 0.050867 O\n0.829772 0.152222 0.550867 O\n0.170228 0.847778 0.449133 O\n",
"nsites": 108,
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"elements": [
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],
"chemical_system": "Co-Cu-H-O-S",
"density": 1.9360425504832104,
"density_atomic": 0.11107483728026253,
"volume": 972.3174271009361,
"volume_molar": 5.421696675373033,
"formula_full": "Co2 Cu2 H56 S4 O44",
"formula_reduced": "CoCuH28(SO11)2",
"formula_anonymous": "ABC2D22E28",
"energy": -592.74154228,
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"updated_at": "2021-11-28T01:35:21.246000Z",
"spacegroup": 14
},
{
"id": "mp-23857",
"created_at": "2022-09-04T14:42:42.122641Z",
"structure_string": "Co8 Cu8 H144 N48 Cl40\n1.0\n13.658963 0.000000 7.886005\n4.552987 12.877793 7.886005\n0.000000 0.000000 15.772011\nH N Cl Co Cu\n144 48 40 8 8\ndirect\n0.942641 0.054645 0.155331 H\n0.445355 0.344669 0.152617 H\n0.152617 0.557359 0.445355 H\n0.445355 0.152617 0.557359 H\n0.344669 0.557359 0.152617 H\n0.344669 0.152617 0.445355 H\n0.152617 0.344669 0.557359 H\n0.155331 0.942641 0.054645 H\n0.054645 0.155331 0.942641 H\n0.347383 0.942641 0.155331 H\n0.054645 0.347383 0.155331 H\n0.347383 0.054645 0.942641 H\n0.155331 0.054645 0.347383 H\n0.942641 0.155331 0.347383 H\n0.942641 0.347383 0.054645 H\n0.152617 0.445355 0.344669 H\n0.557359 0.152617 0.344669 H\n0.557359 0.445355 0.152617 H\n0.445355 0.557359 0.344669 H\n0.344669 0.445355 0.557359 H\n0.557359 0.344669 0.445355 H\n0.155331 0.347383 0.942641 H\n0.347383 0.155331 0.054645 H\n0.054645 0.942641 0.347383 H\n0.057359 0.945355 0.844669 H\n0.554645 0.655331 0.847383 H\n0.847383 0.442641 0.554645 H\n0.554645 0.847383 0.442641 H\n0.655331 0.442641 0.847383 H\n0.655331 0.847383 0.554645 H\n0.847383 0.655331 0.442641 H\n0.844669 0.057359 0.945355 H\n0.945355 0.844669 0.057359 H\n0.652617 0.057359 0.844669 H\n0.945355 0.652617 0.844669 H\n0.652617 0.945355 0.057359 H\n0.844669 0.945355 0.652617 H\n0.057359 0.844669 0.652617 H\n0.057359 0.652617 0.945355 H\n0.847383 0.554645 0.655331 H\n0.442641 0.847383 0.655331 H\n0.442641 0.554645 0.847383 H\n0.554645 0.442641 0.655331 H\n0.655331 0.554645 0.442641 H\n0.442641 0.655331 0.554645 H\n0.844669 0.652617 0.057359 H\n0.652617 0.844669 0.945355 H\n0.945355 0.057359 0.652617 H\n0.001759 0.926842 0.183685 H\n0.573158 0.316315 0.112286 H\n0.112286 0.498241 0.573158 H\n0.573158 0.112286 0.498241 H\n0.316315 0.498241 0.112286 H\n0.316315 0.112286 0.573158 H\n0.112286 0.316315 0.498241 H\n0.183685 0.001759 0.926842 H\n0.926842 0.183685 0.001759 H\n0.387714 0.001759 0.183685 H\n0.926842 0.387714 0.183685 H\n0.387714 0.926842 0.001759 H\n0.183685 0.926842 0.387714 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H\n0.612286 0.816315 0.073158 H\n0.073158 0.998241 0.612286 H\n0.880667 0.977601 0.186833 H\n0.522399 0.313167 0.045101 H\n0.045101 0.619333 0.522399 H\n0.522399 0.045101 0.619333 H\n0.313167 0.619333 0.045101 H\n0.313167 0.045101 0.522399 H\n0.045101 0.313167 0.619333 H\n0.186833 0.880667 0.977601 H\n0.977601 0.186833 0.880667 H\n0.454899 0.880667 0.186833 H\n0.977601 0.454899 0.186833 H\n0.454899 0.977601 0.880667 H\n0.186833 0.977601 0.454899 H\n0.880667 0.186833 0.454899 H\n0.880667 0.454899 0.977601 H\n0.045101 0.522399 0.313167 H\n0.619333 0.045101 0.313167 H\n0.619333 0.522399 0.045101 H\n0.522399 0.619333 0.313167 H\n0.313167 0.522399 0.619333 H\n0.619333 0.313167 0.522399 H\n0.186833 0.454899 0.880667 H\n0.454899 0.186833 0.977601 H\n0.977601 0.880667 0.454899 H\n0.119333 0.022399 0.813167 H\n0.477601 0.686833 0.954899 H\n0.954899 0.380667 0.477601 H\n0.477601 0.954899 0.380667 H\n0.686833 0.380667 0.954899 H\n0.686833 0.954899 0.477601 H\n0.954899 0.686833 0.380667 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