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{
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"results": [
{
"id": "mp-12017",
"created_at": "2022-09-04T14:43:11.942078Z",
"structure_string": "Ce1 Al4 Ge2 Au1\n1.0\n10.561847 -2.132214 0.000000\n10.561847 2.132214 0.000000\n10.131398 0.000000 3.667932\nCe Al Ge Au\n1 4 2 1\ndirect\n0.500000 0.500000 0.500000 Ce\n0.916546 0.916546 0.916546 Al\n0.692366 0.692366 0.692366 Al\n0.083454 0.083454 0.083454 Al\n0.307634 0.307634 0.307634 Al\n0.776328 0.776328 0.776328 Ge\n0.223672 0.223672 0.223671 Ge\n0.000000 0.000000 0.000000 Au\n",
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},
{
"id": "mp-1204978",
"created_at": "2022-09-04T14:43:11.946170Z",
"structure_string": "Si6 B6 H36 C12 N6 Cl12\n1.0\n6.885450 -8.997037 0.000000\n6.885450 8.997037 0.000000\n-4.870742 0.000000 10.228976\nSi B H C N Cl\n6 6 36 12 6 12\ndirect\n0.541605 0.127319 0.356052 Si\n0.356052 0.541605 0.127319 Si\n0.127319 0.356052 0.541605 Si\n0.856052 0.627319 0.041605 Si\n0.041605 0.856052 0.627319 Si\n0.627319 0.041605 0.856052 Si\n0.284186 0.121409 0.209952 B\n0.209952 0.284186 0.121409 B\n0.121409 0.209952 0.284186 B\n0.709952 0.621409 0.784186 B\n0.784186 0.709952 0.621409 B\n0.621409 0.784186 0.709952 B\n0.195118 0.072157 0.341731 H\n0.341731 0.195118 0.072157 H\n0.072157 0.341731 0.195118 H\n0.841731 0.572157 0.695118 H\n0.695118 0.841731 0.572157 H\n0.572157 0.695118 0.841731 H\n0.398120 0.006458 0.132392 H\n0.132392 0.398120 0.006458 H\n0.006458 0.132392 0.398120 H\n0.632392 0.506458 0.898120 H\n0.898120 0.632392 0.506458 H\n0.506458 0.898120 0.632392 H\n0.333368 0.951139 0.242700 H\n0.242700 0.333368 0.951139 H\n0.951139 0.242700 0.333368 H\n0.742700 0.451139 0.833368 H\n0.833368 0.742700 0.451139 H\n0.451139 0.833368 0.742700 H\n0.738887 0.321467 0.429149 H\n0.429149 0.738887 0.321467 H\n0.321467 0.429149 0.738887 H\n0.929149 0.821467 0.238887 H\n0.238887 0.929149 0.821467 H\n0.821467 0.238887 0.929149 H\n0.597034 0.347709 0.343787 H\n0.343787 0.597034 0.347709 H\n0.347709 0.343787 0.597034 H\n0.843787 0.847709 0.097034 H\n0.097034 0.843787 0.847709 H\n0.847709 0.097034 0.843787 H\n0.669610 0.252804 0.255000 H\n0.255000 0.669610 0.252804 H\n0.252804 0.255000 0.669610 H\n0.755000 0.752804 0.169610 H\n0.169610 0.755000 0.752804 H\n0.752804 0.169610 0.755000 H\n0.378161 0.039416 0.223330 C\n0.223330 0.378161 0.039416 C\n0.039416 0.223330 0.378161 C\n0.723330 0.539416 0.878161 C\n0.878161 0.723330 0.539416 C\n0.539416 0.878161 0.723330 C\n0.646975 0.276672 0.344986 C\n0.344986 0.646975 0.276672 C\n0.276672 0.344986 0.646975 C\n0.844986 0.776672 0.146975 C\n0.146975 0.844986 0.776672 C\n0.776672 0.146975 0.844986 C\n0.198124 0.126798 0.283262 N\n0.283262 0.198124 0.126798 N\n0.126798 0.283262 0.198124 N\n0.783262 0.626798 0.698124 N\n0.698124 0.783262 0.626798 N\n0.626798 0.698124 0.783262 N\n0.647245 0.002191 0.365395 Cl\n0.365395 0.647245 0.002191 Cl\n0.002191 0.365395 0.647245 Cl\n0.865395 0.502191 0.147245 Cl\n0.147245 0.865395 0.502191 Cl\n0.502191 0.147245 0.865395 Cl\n0.515143 0.175700 0.535112 Cl\n0.535112 0.515143 0.175700 Cl\n0.175700 0.535112 0.515143 Cl\n0.035112 0.675700 0.015143 Cl\n0.015143 0.035112 0.675700 Cl\n0.675700 0.015143 0.035112 Cl\n",
"nsites": 78,
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"elements": [
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"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 1.20971639754037,
"density_atomic": 0.061546110461372136,
"volume": 1267.3424756704119,
"volume_molar": 9.78476253796679,
"formula_full": "Si6 B6 H36 C12 N6 Cl12",
"formula_reduced": "SiBH6C2NCl2",
"formula_anonymous": "ABCD2E2F6",
"energy": -431.1454967899999,
"energy_per_atom": -5.527506369102563,
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"energy_uncorrected": -421.61149679,
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"updated_at": "2021-11-28T01:36:10.376000Z",
"spacegroup": 161
},
{
"id": "mp-1174011",
"created_at": "2022-09-04T14:43:11.959811Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.902718 5.129598 0.000000\n-2.902718 5.129598 0.000000\n0.000000 1.751608 4.738082\nLi Mn Co O\n5 1 2 8\ndirect\n0.750115 0.747831 0.499652 Li\n0.999414 0.500516 0.998888 Li\n0.252169 0.249885 0.500348 Li\n0.499484 0.000586 0.001112 Li\n0.249777 0.750223 0.500000 Li\n0.001143 0.998857 0.000000 Mn\n0.492465 0.507535 0.000000 Co\n0.750466 0.249534 0.500000 Co\n0.089085 0.125181 0.250450 O\n0.355456 0.879892 0.777912 O\n0.629347 0.583885 0.256813 O\n0.880005 0.359968 0.759968 O\n0.416115 0.370653 0.743187 O\n0.640032 0.119995 0.240032 O\n0.874819 0.910915 0.749550 O\n0.120108 0.644544 0.222088 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.948452121285412,
"density_atomic": 0.11339639211467137,
"volume": 141.09796353855864,
"volume_molar": 5.310698733615925,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -102.58619067,
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"updated_at": "2021-11-28T01:36:05.167000Z",
"spacegroup": 5
},
{
"id": "mp-1202058",
"created_at": "2022-09-04T14:43:11.963779Z",
"structure_string": "Ce2 Mg2 N12 O52\n1.0\n8.696338 0.000000 0.000000\n0.000000 8.733066 0.000000\n0.000000 0.114436 13.458957\nCe Mg N O\n2 2 12 52\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.678729 0.947849 0.074471 N\n0.178729 0.052151 0.425529 N\n0.321271 0.052151 0.925529 N\n0.821271 0.947849 0.574471 N\n0.118238 0.813066 0.175218 N\n0.618238 0.186934 0.324782 N\n0.881762 0.186934 0.824782 N\n0.381762 0.813066 0.675218 N\n0.960226 0.709299 0.888892 N\n0.460226 0.290701 0.611108 N\n0.039774 0.290701 0.111108 N\n0.539774 0.709299 0.388892 N\n0.743887 0.854334 0.014027 O\n0.243887 0.145666 0.485973 O\n0.256113 0.145666 0.985973 O\n0.756113 0.854334 0.514027 O\n0.758979 0.066245 0.096361 O\n0.258979 0.933755 0.403639 O\n0.241021 0.933755 0.903639 O\n0.741021 0.066245 0.596361 O\n0.549939 0.924368 0.108349 O\n0.049939 0.075632 0.391651 O\n0.450061 0.075632 0.891651 O\n0.950061 0.924368 0.608349 O\n0.977096 0.850345 0.166774 O\n0.477096 0.149655 0.333226 O\n0.022904 0.149655 0.833226 O\n0.522904 0.850345 0.666774 O\n0.210082 0.864694 0.109088 O\n0.710082 0.135306 0.390912 O\n0.789918 0.135306 0.890912 O\n0.289918 0.864694 0.609088 O\n0.164764 0.729826 0.243828 O\n0.664764 0.270174 0.256172 O\n0.835236 0.270174 0.756172 O\n0.335236 0.729826 0.743828 O\n0.027379 0.713688 0.973974 O\n0.527379 0.286312 0.526026 O\n0.972621 0.286312 0.026026 O\n0.472621 0.713688 0.473974 O\n0.925746 0.838781 0.849986 O\n0.425746 0.161219 0.650014 O\n0.074254 0.161219 0.150014 O\n0.574254 0.838781 0.349986 O\n0.930003 0.586409 0.848276 O\n0.430003 0.413591 0.651724 O\n0.069997 0.413591 0.151724 O\n0.569997 0.586409 0.348276 O\n0.953318 0.645643 0.380222 O\n0.453318 0.354357 0.119778 O\n0.046682 0.354357 0.619778 O\n0.546682 0.645643 0.880222 O\n0.897878 0.512684 0.357870 O\n0.397878 0.487316 0.142130 O\n0.102122 0.487316 0.642130 O\n0.602122 0.512684 0.857870 O\n0.221349 0.460711 0.421465 O\n0.721350 0.539289 0.078535 O\n0.778651 0.539289 0.578535 O\n0.278651 0.460711 0.921465 O\n0.755925 0.582181 0.162900 O\n0.255925 0.417819 0.337100 O\n0.244075 0.417819 0.837100 O\n0.744075 0.582181 0.662900 O\n",
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],
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"density": 2.15885743626909,
"density_atomic": 0.06652645069216401,
"volume": 1022.1498260091239,
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"formula_full": "Ce2 Mg2 N12 O52",
"formula_reduced": "CeMg(N3O13)2",
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"energy": -415.44881508,
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"spacegroup": 14
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{
"id": "mp-684705",
"created_at": "2022-09-04T14:43:11.967210Z",
"structure_string": "Ca2 La2 Mn2 Mo2 O12\n1.0\n5.608371 -0.000002 -0.128501\n-0.000002 5.774620 0.000066\n0.083440 0.000088 8.071919\nCa La Mn Mo O\n2 2 2 2 12\ndirect\n0.488692 0.444622 0.254479 Ca\n0.988695 0.055395 0.754469 Ca\n0.009123 0.947129 0.243606 La\n0.509138 0.552865 0.743606 La\n0.000324 0.497619 0.999872 Mn\n0.500331 0.002337 0.499864 Mn\n0.500579 0.002072 0.998925 Mo\n0.000587 0.497912 0.498933 Mo\n0.098500 0.460142 0.742877 O\n0.598456 0.039859 0.242862 O\n0.179292 0.218343 0.447783 O\n0.679327 0.281651 0.947745 O\n0.206081 0.192731 0.051272 O\n0.706085 0.307260 0.551283 O\n0.296246 0.690155 0.448440 O\n0.796255 0.809861 0.948457 O\n0.324568 0.720173 0.054830 O\n0.824608 0.779852 0.554801 O\n0.396565 0.964490 0.757945 O\n0.896549 0.535533 0.257948 O\n",
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"formula_full": "Ca2 La2 Mn2 Mo2 O12",
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{
"id": "mp-1218562",
"created_at": "2022-09-04T14:43:11.971573Z",
"structure_string": "Sr4 La1 Ti5 O15\n1.0\n2.795007 8.379726 0.000000\n-2.795007 8.379726 0.000000\n0.000000 1.861034 6.583646\nSr La Ti O\n4 1 5 15\ndirect\n0.600458 0.600458 0.599778 Sr\n0.200347 0.200347 0.200131 Sr\n0.799653 0.799653 0.799869 Sr\n0.399542 0.399542 0.400222 Sr\n0.000000 0.000000 0.000000 La\n0.200688 0.200688 0.698211 Ti\n0.799312 0.799312 0.301789 Ti\n0.399070 0.399070 0.900317 Ti\n0.000000 0.000000 0.500000 Ti\n0.600930 0.600930 0.099683 Ti\n0.393644 0.901036 0.901516 O\n0.000000 0.500000 0.500000 O\n0.606356 0.098964 0.098484 O\n0.197201 0.704566 0.704602 O\n0.802799 0.295434 0.295398 O\n0.299900 0.299900 0.800777 O\n0.901685 0.901685 0.394144 O\n0.500000 0.500000 0.000000 O\n0.098315 0.098315 0.605856 O\n0.700100 0.700100 0.199223 O\n0.500000 0.000000 0.500000 O\n0.098964 0.606356 0.098484 O\n0.704566 0.197201 0.704602 O\n0.295434 0.802799 0.295398 O\n0.901036 0.393644 0.901516 O\n",
"nsites": 25,
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"elements": [
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"volume": 308.39631841406145,
"volume_molar": 7.428824157421031,
"formula_full": "Sr4 La1 Ti5 O15",
"formula_reduced": "Sr4LaTi5O15",
"formula_anonymous": "AB4C5D15",
"energy": -215.15517931,
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"updated_at": "2021-11-28T01:36:01.492000Z",
"spacegroup": 12
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{
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