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{
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{
"id": "mp-1191014",
"created_at": "2022-09-04T14:45:06.307264Z",
"structure_string": "Ce12 Ni4 Ge8\n1.0\n4.192032 0.000000 0.000000\n0.000000 11.394918 0.000000\n0.000000 0.000000 11.802019\nCe Ni Ge\n12 4 8\ndirect\n0.250000 0.122266 0.554712 Ce\n0.250000 0.377734 0.054712 Ce\n0.750000 0.877734 0.445288 Ce\n0.750000 0.622266 0.945288 Ce\n0.250000 0.796892 0.716978 Ce\n0.250000 0.703108 0.216978 Ce\n0.750000 0.203108 0.283022 Ce\n0.750000 0.296892 0.783022 Ce\n0.250000 0.058777 0.881208 Ce\n0.250000 0.441223 0.381208 Ce\n0.750000 0.941223 0.118792 Ce\n0.750000 0.558777 0.618792 Ce\n0.250000 0.368769 0.628551 Ni\n0.250000 0.131231 0.128551 Ni\n0.750000 0.631231 0.371449 Ni\n0.750000 0.868769 0.871449 Ni\n0.250000 0.495266 0.802987 Ge\n0.250000 0.004734 0.302987 Ge\n0.750000 0.504734 0.197013 Ge\n0.750000 0.995266 0.697013 Ge\n0.250000 0.811562 0.976352 Ge\n0.250000 0.688438 0.476352 Ge\n0.750000 0.188438 0.023648 Ge\n0.750000 0.311562 0.523648 Ge\n",
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"formula_full": "Ce12 Ni4 Ge8",
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{
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"created_at": "2022-09-04T14:45:13.377422Z",
"structure_string": "Li3 Ti1 Mn4 O8\n1.0\n-3.541072 -4.271508 -2.672697\n-5.325023 1.613166 -2.629853\n5.308457 1.547049 -2.633628\nLi Ti Mn O\n3 1 4 8\ndirect\n0.000209 0.000074 0.500331 Li\n0.000096 0.500019 0.000374 Li\n0.500189 0.999846 0.999911 Li\n0.500159 0.499761 0.999630 Ti\n0.000165 0.999925 0.000353 Mn\n0.500121 0.999913 0.499946 Mn\n0.499569 0.499914 0.499508 Mn\n0.999665 0.500168 0.500162 Mn\n0.287741 0.247381 0.751225 O\n0.712296 0.752741 0.248615 O\n0.726314 0.774492 0.726291 O\n0.273250 0.225826 0.273577 O\n0.253122 0.717850 0.217439 O\n0.728933 0.269886 0.229802 O\n0.271056 0.730062 0.770213 O\n0.747116 0.282141 0.782622 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.188967684466072,
"density_atomic": 0.09692329941625781,
"volume": 165.07898612989413,
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"formula_full": "Li3 Ti1 Mn4 O8",
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"formula_anonymous": "AB3C4D8",
"energy": -127.43017095,
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"updated_at": "2021-11-28T01:36:57.791000Z",
"spacegroup": 2
},
{
"id": "mp-1044793",
"created_at": "2022-09-04T14:45:13.327011Z",
"structure_string": "Pr2 Zn2 Co4 O12\n1.0\n5.327707 0.000000 0.000000\n0.000000 5.373464 0.000000\n0.000000 0.000000 7.712561\nPr Zn Co O\n2 2 4 12\ndirect\n0.004422 0.712825 0.000000 Pr\n0.504422 0.287175 0.500000 Pr\n0.481417 0.207265 0.000000 Zn\n0.981417 0.792735 0.500000 Zn\n0.995592 0.245058 0.750109 Co\n0.995592 0.245058 0.249891 Co\n0.495592 0.754942 0.250109 Co\n0.495592 0.754942 0.749891 Co\n0.077514 0.187369 0.500000 O\n0.216157 0.996086 0.807002 O\n0.216157 0.996086 0.192998 O\n0.324520 0.465005 0.190262 O\n0.324520 0.465005 0.809738 O\n0.363355 0.724665 0.500000 O\n0.577514 0.812631 0.000000 O\n0.716157 0.003914 0.692998 O\n0.716157 0.003914 0.307002 O\n0.824520 0.534995 0.690262 O\n0.824520 0.534995 0.309738 O\n0.863355 0.275335 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.320051291412963,
"density_atomic": 0.0905809158593325,
"volume": 220.79706095110552,
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"formula_full": "Pr2 Zn2 Co4 O12",
"formula_reduced": "PrZn(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -136.45745253,
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"spacegroup": 31
},
{
"id": "mp-4990",
"created_at": "2022-09-04T14:45:18.092143Z",
"structure_string": "Mn1 Sn1 Rh2\n1.0\n0.000000 3.153447 3.153447\n3.153447 0.000000 3.153447\n3.153447 3.153447 0.000000\nMn Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.06377836579793837,
"volume": 62.71719179310329,
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"formula_full": "Mn1 Sn1 Rh2",
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"updated_at": "2021-11-28T01:36:56.310000Z",
"spacegroup": 225
},
{
"id": "mp-1040182",
"created_at": "2022-09-04T14:45:06.324136Z",
"structure_string": "K1 Mg30 C1 O32\n1.0\n8.551783 0.000000 0.000000\n0.000000 8.551783 0.000000\n0.000000 0.000000 8.579698\nK Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251759 0.251759 0.000000 Mg\n0.251759 0.748241 0.000000 Mg\n0.748241 0.251759 0.000000 Mg\n0.748241 0.748241 0.000000 Mg\n0.249494 0.249494 0.500000 Mg\n0.249494 0.750506 0.500000 Mg\n0.750506 0.249494 0.500000 Mg\n0.750506 0.750506 0.500000 Mg\n0.000000 0.250823 0.251769 Mg\n0.000000 0.749177 0.251769 Mg\n0.500000 0.251569 0.249617 Mg\n0.500000 0.748431 0.249617 Mg\n0.000000 0.250823 0.748231 Mg\n0.000000 0.749177 0.748231 Mg\n0.500000 0.251569 0.750382 Mg\n0.500000 0.748431 0.750382 Mg\n0.250823 0.000000 0.251769 Mg\n0.251569 0.500000 0.249617 Mg\n0.749177 0.000000 0.251769 Mg\n0.748431 0.500000 0.249617 Mg\n0.250823 0.000000 0.748231 Mg\n0.251569 0.500000 0.750382 Mg\n0.749177 0.000000 0.748231 Mg\n0.748431 0.500000 0.750382 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.273503 O\n0.000000 0.500000 0.250898 O\n0.500000 0.000000 0.250898 O\n0.500000 0.500000 0.244070 O\n0.000000 0.000000 0.726497 O\n0.000000 0.500000 0.749102 O\n0.500000 0.000000 0.749102 O\n0.500000 0.500000 0.755930 O\n0.250934 0.250934 0.248954 O\n0.250934 0.749066 0.248954 O\n0.749066 0.250934 0.248954 O\n0.749066 0.749066 0.248954 O\n0.250934 0.250934 0.751046 O\n0.250934 0.749066 0.751046 O\n0.749066 0.250934 0.751046 O\n0.749066 0.749066 0.751046 O\n0.000000 0.275458 0.000000 O\n0.000000 0.724542 0.000000 O\n0.500000 0.271639 0.000000 O\n0.500000 0.728361 0.000000 O\n0.000000 0.255521 0.500000 O\n0.000000 0.744479 0.500000 O\n0.500000 0.253819 0.500000 O\n0.500000 0.746181 0.500000 O\n0.275458 0.000000 0.000000 O\n0.271639 0.500000 0.000000 O\n0.724542 0.000000 0.000000 O\n0.728361 0.500000 0.000000 O\n0.255521 0.000000 0.500000 O\n0.253819 0.500000 0.500000 O\n0.744479 0.000000 0.500000 O\n0.746181 0.500000 0.500000 O\n",
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"elements": [
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"volume": 627.4589893068551,
"volume_molar": 5.90413492927065,
"formula_full": "K1 Mg30 C1 O32",
"formula_reduced": "KMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -395.37069943,
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"spacegroup": 123
},
{
"id": "mp-1385641",
"created_at": "2022-09-04T14:45:06.488432Z",
"structure_string": "Al2 V4 O8\n1.0\n5.335967 3.808156 0.000000\n-5.335967 3.808156 0.000000\n0.000000 3.795998 3.839017\nAl V O\n2 4 8\ndirect\n0.121505 0.878495 0.250000 Al\n0.878495 0.121505 0.750000 Al\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.909044 0.715179 0.723415 O\n0.284821 0.090956 0.776585 O\n0.090956 0.284821 0.276585 O\n0.715179 0.909044 0.223415 O\n0.132151 0.436003 0.655434 O\n0.563997 0.867849 0.844566 O\n0.436003 0.132151 0.155434 O\n0.867849 0.563997 0.344566 O\n",
"nsites": 14,
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"elements": [
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"density": 4.105330961103537,
"density_atomic": 0.0897325767074466,
"volume": 156.01914615295104,
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"formula_full": "Al2 V4 O8",
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"energy": -114.49215988,
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{
"id": "mp-8447",
"created_at": "2022-09-04T14:45:06.603798Z",
"structure_string": "K10 Ti6 F28\n1.0\n7.937401 0.000000 0.000000\n0.000000 7.937401 0.000000\n0.000000 0.000000 11.819553\nK Ti F\n10 6 28\ndirect\n0.270201 0.770201 0.750000 K\n0.229799 0.270201 0.750000 K\n0.770201 0.729799 0.750000 K\n0.729799 0.229799 0.750000 K\n0.729799 0.229799 0.250000 K\n0.770201 0.729799 0.250000 K\n0.229799 0.270201 0.250000 K\n0.270201 0.770201 0.250000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.025762 0.679492 0.614087 F\n0.974238 0.320508 0.614087 F\n0.179492 0.525762 0.885913 F\n0.679492 0.974238 0.614087 F\n0.320508 0.025762 0.614087 F\n0.474238 0.179492 0.885913 F\n0.525762 0.820508 0.885913 F\n0.820508 0.474238 0.885913 F\n0.974238 0.320508 0.385913 F\n0.025762 0.679492 0.385913 F\n0.820508 0.474238 0.114087 F\n0.320508 0.025762 0.385913 F\n0.679492 0.974238 0.385913 F\n0.525762 0.820508 0.114087 F\n0.474238 0.179492 0.114087 F\n0.179492 0.525762 0.114087 F\n0.000000 0.000000 0.167937 F\n0.500000 0.500000 0.332063 F\n0.000000 0.000000 0.832063 F\n0.500000 0.500000 0.667937 F\n0.040271 0.249566 0.000000 F\n0.750434 0.040271 0.000000 F\n0.249566 0.959729 0.000000 F\n0.540271 0.250434 0.500000 F\n0.459729 0.749566 0.500000 F\n0.959729 0.750434 0.000000 F\n0.749566 0.540271 0.500000 F\n0.250434 0.459729 0.500000 F\n",
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"formula_full": "K10 Ti6 F28",
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{
"id": "mp-1211787",
"created_at": "2022-09-04T14:45:13.340140Z",
"structure_string": "Pt4 Rh4 Br16 N20 Cl4\n1.0\n0.000000 -9.671870 0.000000\n-16.558941 0.000000 0.000000\n0.000000 0.000000 -7.702610\nPt Rh Br N Cl\n4 4 16 20 4\ndirect\n0.750000 0.747743 0.411473 Pt\n0.250000 0.252257 0.588527 Pt\n0.250000 0.752257 0.911473 Pt\n0.750000 0.247743 0.088527 Pt\n0.750000 0.856032 0.818019 Rh\n0.250000 0.143968 0.181981 Rh\n0.250000 0.643968 0.318019 Rh\n0.750000 0.356032 0.681981 Rh\n0.750000 0.985199 0.572463 Br\n0.250000 0.014801 0.427537 Br\n0.250000 0.514801 0.072463 Br\n0.750000 0.485199 0.927537 Br\n0.998777 0.723314 0.847150 Br\n0.001223 0.276686 0.152850 Br\n0.001223 0.776686 0.347150 Br\n0.498777 0.276686 0.152850 Br\n0.998777 0.223314 0.652850 Br\n0.501223 0.723314 0.847150 Br\n0.501223 0.223314 0.652850 Br\n0.498777 0.776686 0.347150 Br\n0.750000 0.652317 0.171189 Br\n0.250000 0.347683 0.828811 Br\n0.250000 0.847683 0.671189 Br\n0.750000 0.152317 0.328811 Br\n0.913133 0.818214 0.930404 N\n0.086867 0.181786 0.069596 N\n0.086867 0.681786 0.430404 N\n0.413133 0.181786 0.069596 N\n0.913133 0.318214 0.569596 N\n0.586867 0.818214 0.930404 N\n0.586867 0.318214 0.569596 N\n0.413133 0.681786 0.430404 N\n0.891659 0.937440 0.665727 N\n0.108341 0.062560 0.334273 N\n0.108341 0.562560 0.165727 N\n0.391659 0.062560 0.334273 N\n0.891659 0.437440 0.834273 N\n0.608341 0.937440 0.665727 N\n0.608341 0.437440 0.834273 N\n0.391659 0.562560 0.165727 N\n0.750000 0.782894 0.634740 N\n0.250000 0.217106 0.365260 N\n0.250000 0.717106 0.134740 N\n0.750000 0.282894 0.865260 N\n0.750000 0.457064 0.461272 Cl\n0.250000 0.542936 0.538729 Cl\n0.250000 0.042936 0.961271 Cl\n0.750000 0.957064 0.038728 Cl\n",
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"formula_full": "Pt4 Rh4 Br16 N20 Cl4",
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{
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{
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