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{
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{
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"structure_string": "Ti4 Cd1 Cu3 O12\n1.0\n6.080239 0.000000 -2.149688\n-3.040120 5.265640 -2.149688\n-0.000000 -0.000000 6.449066\nTi Cd Cu O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.000000 0.000000 0.000000 Cd\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.872957 0.177877 0.695080 O\n0.177877 0.304920 0.482798 O\n0.304920 0.482798 0.177877 O\n0.695080 0.517202 0.822123 O\n0.822123 0.304920 0.127043 O\n0.177877 0.695080 0.872957 O\n0.822123 0.695080 0.517202 O\n0.304920 0.127043 0.822123 O\n0.127043 0.822123 0.304920 O\n0.482798 0.177877 0.304920 O\n0.695080 0.872957 0.177877 O\n0.517202 0.822123 0.695080 O\n",
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{
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"updated_at": "2022-09-04T14:35:46.841010Z",
"structure_string": "Ba1 Ge12 Pt4\n1.0\n7.197670 0.000000 -2.544760\n-3.598836 6.233365 -2.544760\n-0.000000 -0.000000 7.634282\nBa Ge Pt\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.848363 0.492010 0.643647 Ge\n0.492009 0.643648 0.848363 Ge\n0.204716 0.356353 0.848363 Ge\n0.356353 0.848364 0.204716 Ge\n0.356353 0.151637 0.507991 Ge\n0.848363 0.204716 0.356353 Ge\n0.507991 0.356353 0.151637 Ge\n0.643647 0.151637 0.795284 Ge\n0.151637 0.507991 0.356353 Ge\n0.795284 0.643648 0.151637 Ge\n0.643647 0.848364 0.492009 Ge\n0.151637 0.795285 0.643647 Ge\n-0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 -0.000000 0.000000 Pt\n",
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{
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"structure_string": "Tb1 P12 Ru4\n1.0\n6.628470 0.000000 -2.343519\n-3.314235 5.740424 -2.343519\n-0.000000 -0.000000 7.030555\nTb P Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.643804 0.500991 0.857185 P\n0.857186 0.356195 0.213381 P\n0.643804 0.786618 0.142813 P\n0.356195 0.213382 0.857186 P\n0.142813 0.643804 0.786617 P\n0.500990 0.857186 0.643803 P\n0.356195 0.499008 0.142813 P\n0.142813 0.356195 0.499008 P\n0.786618 0.142813 0.643804 P\n0.213381 0.857186 0.356194 P\n0.499009 0.142813 0.356195 P\n0.857186 0.643804 0.500990 P\n0.499999 0.500000 0.499999 Ru\n0.500000 -0.000000 -0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n-0.000001 0.500000 -0.000000 Ru\n",
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{
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"structure_string": "K6 C60\n1.0\n9.253157 -0.000000 -3.271485\n-4.626578 8.013470 -3.271485\n-0.000000 -0.000000 9.814455\nK C\n6 60\ndirect\n0.219146 0.719146 0.500001 K\n0.780854 0.280854 0.500001 K\n0.280854 0.500000 0.780855 K\n0.500000 0.780854 0.280855 K\n0.719146 0.500000 0.219146 K\n0.500000 0.219146 0.719146 K\n0.165498 0.395462 0.023352 C\n0.372111 0.142146 0.976649 C\n0.433783 0.292939 0.268206 C\n0.165579 0.731795 0.024735 C\n0.140845 0.975265 0.707062 C\n0.834421 0.859155 0.566218 C\n0.731795 0.024735 0.165580 C\n0.707062 0.140845 0.975266 C\n0.859155 0.566217 0.834422 C\n0.268205 0.433783 0.292939 C\n0.292939 0.268205 0.433784 C\n0.024735 0.165579 0.731795 C\n0.975266 0.707061 0.140846 C\n0.834503 0.857854 0.229965 C\n0.834421 0.268205 0.975267 C\n0.859156 0.024735 0.292939 C\n0.165579 0.140845 0.433784 C\n0.268205 0.975265 0.834422 C\n0.292939 0.859155 0.024735 C\n0.140845 0.433783 0.165580 C\n0.731795 0.566217 0.707062 C\n0.707061 0.731795 0.566218 C\n0.975266 0.834421 0.268206 C\n0.024734 0.292939 0.859156 C\n0.433783 0.165579 0.140845 C\n0.566217 0.834421 0.859156 C\n0.566217 0.707061 0.731796 C\n0.309031 0.372119 0.063089 C\n0.976649 0.372111 0.142147 C\n0.245942 0.936912 0.309031 C\n0.936912 0.690969 0.627882 C\n0.754058 0.063088 0.690970 C\n0.936912 0.309031 0.245943 C\n0.627881 0.936912 0.690970 C\n0.063088 0.690969 0.754058 C\n0.063088 0.309031 0.372119 C\n0.372119 0.063088 0.309031 C\n0.309031 0.245942 0.936912 C\n0.690969 0.627881 0.936913 C\n0.690969 0.754058 0.063089 C\n0.372111 0.395462 0.229965 C\n0.142146 0.770036 0.165498 C\n0.976649 0.834502 0.604539 C\n0.857854 0.023351 0.627890 C\n0.770036 0.165498 0.142147 C\n0.604538 0.976649 0.834504 C\n0.023351 0.627889 0.857854 C\n0.229964 0.372111 0.395462 C\n0.395462 0.229964 0.372111 C\n0.165498 0.142146 0.770036 C\n0.834503 0.604538 0.976650 C\n0.627889 0.857854 0.023352 C\n0.627890 0.604538 0.770037 C\n0.857854 0.229964 0.834503 C\n0.023351 0.165498 0.395462 C\n0.142146 0.976649 0.372111 C\n0.229964 0.834502 0.857855 C\n0.395462 0.023351 0.165498 C\n0.770036 0.627889 0.604539 C\n0.604538 0.770036 0.627890 C\n",
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{
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"structure_string": "Ce1 As12 Os4\n1.0\n-4.325059 4.325059 4.325059\n4.325059 -4.325059 4.325059\n4.325059 4.325059 -4.325059\nCe As Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.148774 0.803215 0.654441 As\n0.803215 0.654441 0.148774 As\n0.505666 0.654441 0.851226 As\n0.494334 0.345560 0.148774 As\n0.345560 0.148774 0.494334 As\n0.196785 0.345560 0.851226 As\n0.654441 0.148774 0.803215 As\n0.654441 0.851226 0.505666 As\n0.851226 0.196785 0.345560 As\n0.148774 0.494334 0.345560 As\n0.851226 0.505666 0.654441 As\n0.345560 0.851226 0.196785 As\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.500000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n",
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"created_at": "2022-09-04T14:36:15.330627Z",
"updated_at": "2022-09-04T14:36:15.330661Z",
"structure_string": "Ca1 Mn7 O12\n1.0\n6.032577 0.013761 -2.141368\n-3.036361 5.212742 -2.141369\n0.007888 0.013761 6.401358\nCa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.691606 0.869882 0.178245 O\n0.130118 0.821755 0.308394 O\n0.486743 0.178304 0.308426 O\n0.178245 0.691606 0.869882 O\n0.869883 0.178245 0.691606 O\n0.691574 0.513257 0.821696 O\n0.821696 0.691573 0.513257 O\n0.513257 0.821695 0.691574 O\n0.308426 0.486743 0.178304 O\n0.178304 0.308426 0.486743 O\n0.308394 0.130118 0.821755 O\n0.821755 0.308394 0.130118 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 5.071034176871374,
"density_atomic": 0.09904847074423534,
"volume": 201.92134062972403,
"volume_molar": 6.079993678600526,
"formula_full": "Ca1 Mn7 O12",
"formula_reduced": "CaMn7O12",
"formula_anonymous": "AB7C12",
"energy_above_hull": 3.5770846554827584,
"spacegroup": 204
}
]
}