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{
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{
"id": "mp-30822",
"created_at": "2022-09-04T14:40:38.136083Z",
"structure_string": "Pu2 Os4\n1.0\n0.000000 3.731542 3.731542\n3.731542 0.000000 3.731542\n3.731542 3.731542 0.000000\nPu Os\n2 4\ndirect\n0.500000 0.500000 0.500000 Pu\n0.750000 0.750000 0.750000 Pu\n0.125000 0.125000 0.125000 Os\n0.625000 0.125000 0.125000 Os\n0.125000 0.625000 0.125000 Os\n0.125000 0.125000 0.625000 Os\n",
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{
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"created_at": "2022-09-04T14:40:38.139786Z",
"structure_string": "K16 Ge4 H16 N8 O12\n1.0\n6.535517 0.000000 0.000000\n0.000000 11.112964 0.000000\n0.000000 3.488272 11.943809\nK Ge H N O\n16 4 16 8 12\ndirect\n0.605779 0.367451 0.614386 K\n0.105779 0.632549 0.885614 K\n0.394221 0.632549 0.385614 K\n0.894221 0.367451 0.114386 K\n0.622478 0.487957 0.853201 K\n0.122478 0.512043 0.646799 K\n0.377522 0.512043 0.146799 K\n0.877522 0.487957 0.353201 K\n0.679243 0.151513 0.902428 K\n0.179243 0.848487 0.597572 K\n0.320757 0.848487 0.097572 K\n0.820757 0.151513 0.402428 K\n0.620827 0.805996 0.821976 K\n0.120827 0.194004 0.678024 K\n0.379173 0.194004 0.178024 K\n0.879173 0.805996 0.321976 K\n0.694729 0.696855 0.598987 Ge\n0.194729 0.303145 0.901013 Ge\n0.305271 0.303145 0.401013 Ge\n0.805271 0.696855 0.098987 Ge\n0.681313 0.928588 0.559982 H\n0.181313 0.071412 0.940018 H\n0.318687 0.071412 0.440018 H\n0.818687 0.928588 0.059982 H\n0.572530 0.888000 0.457712 H\n0.072530 0.112000 0.042288 H\n0.427470 0.112000 0.542288 H\n0.927470 0.888000 0.957712 H\n0.694204 0.025806 0.170911 H\n0.194204 0.974194 0.329089 H\n0.305796 0.974194 0.829089 H\n0.805796 0.025806 0.670911 H\n0.581104 0.073327 0.691957 H\n0.081104 0.926673 0.808043 H\n0.418896 0.926673 0.308043 H\n0.918896 0.073327 0.191957 H\n0.701214 0.872129 0.507923 N\n0.201214 0.127871 0.992077 N\n0.298786 0.127871 0.492077 N\n0.798786 0.872129 0.007923 N\n0.724652 0.107090 0.665903 N\n0.224652 0.892910 0.834097 N\n0.275348 0.892910 0.334097 N\n0.775348 0.107090 0.165903 N\n0.731924 0.609211 0.005999 O\n0.231924 0.390789 0.494001 O\n0.268076 0.390789 0.994001 O\n0.768076 0.609211 0.505999 O\n0.622227 0.691859 0.204929 O\n0.122227 0.308141 0.295071 O\n0.377773 0.308141 0.795071 O\n0.877773 0.691859 0.704929 O\n0.551586 0.342865 0.342646 O\n0.051586 0.657135 0.157354 O\n0.448414 0.657135 0.657354 O\n0.948414 0.342865 0.842646 O\n",
"nsites": 56,
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"elements": [
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"chemical_system": "Ge-H-K-N-O",
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"density_atomic": 0.06455580798234639,
"volume": 867.46648752834,
"volume_molar": 9.3285808794258,
"formula_full": "K16 Ge4 H16 N8 O12",
"formula_reduced": "K4GeH4N2O3",
"formula_anonymous": "AB2C3D4E4",
"energy": -282.76328275000003,
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"updated_at": "2021-11-28T01:35:04.223000Z",
"spacegroup": 14
},
{
"id": "mp-743867",
"created_at": "2022-09-04T14:40:38.143559Z",
"structure_string": "Ti2 Mn2 O6\n1.0\n3.271871 0.000000 0.000000\n-0.239231 5.952229 0.000000\n-1.629984 -1.201934 5.831567\nTi Mn O\n2 2 6\ndirect\n0.877921 0.573433 0.742940 Ti\n0.122079 0.426567 0.257060 Ti\n0.639148 0.886198 0.219532 Mn\n0.360852 0.113802 0.780468 Mn\n0.417857 0.781538 0.793108 O\n0.277163 0.367020 0.577317 O\n0.065623 0.691067 0.102912 O\n0.582143 0.218462 0.206892 O\n0.722837 0.632980 0.422683 O\n0.934377 0.308933 0.897088 O\n",
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"density": 4.409899644458129,
"density_atomic": 0.08805193948438692,
"volume": 113.56933258435684,
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"formula_full": "Ti2 Mn2 O6",
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"formula_anonymous": "ABC3",
"energy": -91.34469726,
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"updated_at": "2021-11-28T01:35:07.110000Z",
"spacegroup": 2
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{
"id": "mp-773989",
"created_at": "2022-09-04T14:40:38.135636Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n5.990147 0.000000 0.000000\n0.000000 5.990147 0.000000\n0.000000 0.000000 8.335974\nLi Ti Fe O\n4 4 4 16\ndirect\n0.000000 0.226968 0.000000 Li\n0.000000 0.773032 0.500000 Li\n0.226968 0.000000 0.250000 Li\n0.773032 0.000000 0.750000 Li\n0.220810 0.500000 0.250000 Ti\n0.500000 0.220810 0.000000 Ti\n0.500000 0.779190 0.500000 Ti\n0.779190 0.500000 0.750000 Ti\n0.258605 0.258605 0.625000 Fe\n0.258605 0.741395 0.875000 Fe\n0.741395 0.258605 0.375000 Fe\n0.741395 0.741395 0.125000 Fe\n0.013302 0.266125 0.256931 O\n0.013302 0.733875 0.243069 O\n0.266125 0.013302 0.993069 O\n0.266125 0.986698 0.506931 O\n0.264694 0.485121 0.014651 O\n0.264694 0.514879 0.485349 O\n0.485121 0.264694 0.235349 O\n0.485121 0.735306 0.264651 O\n0.514879 0.264694 0.764651 O\n0.514879 0.735306 0.735349 O\n0.735306 0.514879 0.514651 O\n0.735306 0.485121 0.985349 O\n0.733875 0.013302 0.006931 O\n0.733875 0.986698 0.493069 O\n0.986698 0.266125 0.743069 O\n0.986698 0.733875 0.756931 O\n",
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"elements": [
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"volume_molar": 6.433157481395808,
"formula_full": "Li4 Ti4 Fe4 O16",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
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{
"id": "mp-1247038",
"created_at": "2022-09-04T14:40:38.135698Z",
"structure_string": "Sm3 Mg2 Mo1 S8\n1.0\n6.886413 0.000076 3.976022\n2.295635 6.277643 3.975832\n-0.000037 -0.000257 7.952109\nSm Mg Mo S\n3 2 1 8\ndirect\n0.500002 0.500018 0.499982 Sm\n0.499998 0.499992 0.000001 Sm\n0.000002 0.499990 0.500012 Sm\n0.874950 0.875129 0.874966 Mg\n0.125052 0.124873 0.125035 Mg\n0.500002 0.999998 0.500005 Mo\n0.731672 0.771675 0.731701 S\n0.268316 0.228336 0.735051 S\n0.253430 0.739654 0.253464 S\n0.735046 0.228326 0.268303 S\n0.746552 0.260347 0.746524 S\n0.264954 0.771673 0.731697 S\n0.268327 0.228314 0.268314 S\n0.731701 0.771670 0.264947 S\n",
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"formula_full": "Sm3 Mg2 Mo1 S8",
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"spacegroup": 166
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{
"id": "mp-1187795",
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"structure_string": "Y3 P1\n1.0\n-2.214343 2.214343 5.146359\n2.214343 -2.214343 5.146359\n2.214343 2.214343 -5.146359\nY P\n3 1\ndirect\n0.750000 0.250000 0.500000 Y\n0.250000 0.750000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 P\n",
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{
"id": "mp-1047318",
"created_at": "2022-09-04T14:40:38.156406Z",
"structure_string": "Ca2 Ti4 O8\n1.0\n0.000000 4.442215 4.442215\n4.442215 0.000000 4.442215\n4.442215 4.442215 0.000000\nCa Ti O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.857718 0.426846 0.857718 O\n0.857718 0.857718 0.857718 O\n0.426846 0.857718 0.857718 O\n0.392282 0.392282 0.823154 O\n0.823154 0.392282 0.392282 O\n0.392282 0.392282 0.392282 O\n0.857718 0.857718 0.426846 O\n0.392282 0.823154 0.392282 O\n",
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"volume": 175.3188924675686,
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"formula_full": "Ca2 Ti4 O8",
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}