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{
"id": "mp-1215741",
"created_at": "2022-09-04T14:39:41.937561Z",
"structure_string": "Zn2 Cr3 Fe1 O8\n1.0\n-4.251864 -4.251854 -0.008300\n-0.008298 4.251853 -4.251867\n4.251852 -0.008287 -4.251856\nZn Cr Fe O\n2 3 1 8\ndirect\n0.249414 0.750586 0.750587 Zn\n0.000587 0.999412 0.999414 Zn\n0.625002 0.875003 0.375002 Cr\n0.625004 0.375010 0.874998 Cr\n0.124989 0.374995 0.374994 Cr\n0.625001 0.374999 0.375001 Fe\n0.863128 0.136872 0.136874 O\n0.386873 0.613126 0.613127 O\n0.864849 0.591552 0.135153 O\n0.864849 0.135151 0.591554 O\n0.408449 0.135151 0.135153 O\n0.385152 0.158447 0.614849 O\n0.385152 0.614848 0.158447 O\n0.841553 0.614848 0.614848 O\n",
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{
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"structure_string": "Hg8 P16 O48\n1.0\n7.311529 0.000000 0.000000\n0.000000 9.989835 0.000000\n0.000000 0.000000 14.002874\nHg P O\n8 16 48\ndirect\n0.541082 0.995926 0.293882 Hg\n0.041082 0.504074 0.706118 Hg\n0.458918 0.495926 0.206118 Hg\n0.958918 0.004074 0.793882 Hg\n0.458918 0.004074 0.706118 Hg\n0.958918 0.495926 0.293882 Hg\n0.541082 0.504074 0.793882 Hg\n0.041082 0.995926 0.206118 Hg\n0.074941 0.297879 0.097780 P\n0.574941 0.202121 0.902220 P\n0.925059 0.797879 0.402220 P\n0.425059 0.702121 0.597780 P\n0.925059 0.702121 0.902220 P\n0.425059 0.797879 0.097780 P\n0.074941 0.202121 0.597780 P\n0.574941 0.297879 0.402220 P\n0.680989 0.214636 0.103263 P\n0.180989 0.285364 0.896737 P\n0.319011 0.714636 0.396737 P\n0.819011 0.785364 0.603263 P\n0.319011 0.785364 0.896737 P\n0.819011 0.714636 0.103263 P\n0.680989 0.285364 0.603263 P\n0.180989 0.214636 0.396737 P\n0.651386 0.141582 0.000908 O\n0.151386 0.358418 0.999092 O\n0.348614 0.641582 0.499092 O\n0.848614 0.858418 0.500908 O\n0.348614 0.858418 0.999092 O\n0.848614 0.641582 0.000908 O\n0.651386 0.358418 0.500908 O\n0.151386 0.141582 0.499092 O\n0.856038 0.310406 0.085946 O\n0.356038 0.189594 0.914054 O\n0.143962 0.810406 0.414054 O\n0.643962 0.689594 0.585946 O\n0.143962 0.689594 0.914054 O\n0.643962 0.810406 0.085946 O\n0.856038 0.189594 0.585946 O\n0.356038 0.310406 0.414054 O\n0.133808 0.153947 0.105025 O\n0.130605 0.397386 0.174273 O\n0.633808 0.346053 0.894975 O\n0.366192 0.846053 0.605025 O\n0.866192 0.846053 0.894975 O\n0.366192 0.653947 0.105025 O\n0.133808 0.346053 0.605025 O\n0.633808 0.153947 0.394975 O\n0.019015 0.302132 0.377516 O\n0.519015 0.197868 0.622484 O\n0.980985 0.802132 0.122484 O\n0.480985 0.697868 0.877516 O\n0.980985 0.697868 0.622484 O\n0.480985 0.802132 0.377516 O\n0.019015 0.197868 0.877516 O\n0.519015 0.302132 0.122484 O\n0.230867 0.105241 0.326804 O\n0.730868 0.394759 0.673196 O\n0.769132 0.605241 0.173196 O\n0.269132 0.894759 0.826804 O\n0.769132 0.894759 0.673196 O\n0.269132 0.605241 0.326804 O\n0.230867 0.394759 0.826804 O\n0.730868 0.105241 0.173196 O\n0.630605 0.397386 0.325727 O\n0.130605 0.102614 0.674273 O\n0.369395 0.897386 0.174273 O\n0.869395 0.602614 0.825727 O\n0.369395 0.602614 0.674273 O\n0.869395 0.897386 0.325727 O\n0.630605 0.102614 0.825727 O\n0.866192 0.653947 0.394975 O\n",
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"elements": [
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"formula_full": "Hg8 P16 O48",
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"energy": -484.92697199,
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},
{
"id": "mp-752402",
"created_at": "2022-09-04T14:39:35.087169Z",
"structure_string": "Ba4 Sr4 I16\n1.0\n8.410002 0.000000 0.000000\n0.000000 9.700183 0.000000\n0.000000 0.000000 14.726718\nBa Sr I\n4 4 16\ndirect\n0.000000 0.750000 0.324719 Ba\n0.000000 0.250000 0.675281 Ba\n0.500000 0.250000 0.175281 Ba\n0.500000 0.750000 0.824719 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.114631 0.047089 0.215898 I\n0.114631 0.547089 0.784102 I\n0.236992 0.250049 0.477149 I\n0.236992 0.750049 0.522851 I\n0.263008 0.750049 0.022851 I\n0.263008 0.250049 0.977149 I\n0.385369 0.047089 0.715898 I\n0.385369 0.547089 0.284102 I\n0.614631 0.952911 0.284102 I\n0.614631 0.452911 0.715898 I\n0.736992 0.749951 0.022851 I\n0.736992 0.249951 0.977149 I\n0.763008 0.749951 0.522851 I\n0.763008 0.249951 0.477149 I\n0.885369 0.452911 0.215898 I\n0.885369 0.952911 0.784102 I\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Ba-I-Sr",
"density": 4.050169377584506,
"density_atomic": 0.019976952841706846,
"volume": 1201.384424850523,
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"formula_full": "Ba4 Sr4 I16",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:27.927000Z",
"spacegroup": 60
},
{
"id": "mp-21190",
"created_at": "2022-09-04T14:39:37.510339Z",
"structure_string": "Pb2 S2 O6\n1.0\n5.407462 0.000000 0.000000\n0.000000 4.565639 0.000000\n0.000000 1.854148 6.238245\nPb S O\n2 2 6\ndirect\n0.250000 0.643113 0.718730 Pb\n0.750000 0.356887 0.281270 Pb\n0.750000 0.086682 0.824246 S\n0.250000 0.913318 0.175754 S\n0.024966 0.802023 0.327113 O\n0.524966 0.197977 0.672887 O\n0.975034 0.197977 0.672887 O\n0.475034 0.802023 0.327113 O\n0.250000 0.263372 0.133456 O\n0.750000 0.736628 0.866544 O\n",
"nsites": 10,
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"volume": 154.01303269333644,
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"formula_full": "Pb2 S2 O6",
"formula_reduced": "PbSO3",
"formula_anonymous": "ABC3",
"energy": -62.54194124,
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"updated_at": "2021-11-28T01:34:32.591000Z",
"spacegroup": 11
},
{
"id": "mp-14388",
"created_at": "2022-09-04T14:39:42.544614Z",
"structure_string": "Ho12 Al20 O48\n1.0\n-6.039634 6.039634 6.039634\n6.039634 -6.039634 6.039634\n6.039634 6.039634 -6.039634\nHo Al O\n12 20 48\ndirect\n0.875000 0.625000 0.250000 Ho\n0.625000 0.250000 0.875000 Ho\n0.875000 0.750000 0.625000 Ho\n0.750000 0.625000 0.875000 Ho\n0.250000 0.875000 0.625000 Ho\n0.625000 0.875000 0.750000 Ho\n0.125000 0.375000 0.750000 Ho\n0.375000 0.750000 0.125000 Ho\n0.125000 0.250000 0.375000 Ho\n0.250000 0.375000 0.125000 Ho\n0.750000 0.125000 0.375000 Ho\n0.375000 0.125000 0.250000 Ho\n0.125000 0.875000 0.250000 Al\n0.875000 0.125000 0.750000 Al\n0.250000 0.625000 0.375000 Al\n0.375000 0.250000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.125000 0.750000 0.875000 Al\n0.375000 0.625000 0.750000 Al\n0.625000 0.750000 0.375000 Al\n0.875000 0.250000 0.125000 Al\n0.250000 0.125000 0.875000 Al\n0.750000 0.375000 0.625000 Al\n0.625000 0.375000 0.250000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.679305 0.098270 0.979089 O\n0.799785 0.418965 0.820695 O\n0.081035 0.880819 0.401730 O\n0.619181 0.700215 0.520911 O\n0.401730 0.820695 0.520911 O\n0.700215 0.520911 0.619181 O\n0.700215 0.679305 0.081035 O\n0.520911 0.619181 0.700215 O\n0.098270 0.619181 0.418965 O\n0.880819 0.979089 0.799785 O\n0.979089 0.799785 0.880819 O\n0.520911 0.401730 0.820695 O\n0.679305 0.081035 0.700215 O\n0.418965 0.098270 0.619181 O\n0.820695 0.520911 0.401730 O\n0.081035 0.700215 0.679305 O\n0.619181 0.418965 0.098270 O\n0.820695 0.799785 0.418965 O\n0.880819 0.401730 0.081035 O\n0.901730 0.380819 0.581035 O\n0.401730 0.081035 0.880819 O\n0.979089 0.679305 0.098270 O\n0.418965 0.820695 0.799785 O\n0.799785 0.880819 0.979089 O\n0.320695 0.901730 0.020911 O\n0.200215 0.581035 0.179305 O\n0.918965 0.119181 0.598270 O\n0.380819 0.299785 0.479089 O\n0.598270 0.179305 0.479089 O\n0.299785 0.479089 0.380819 O\n0.299785 0.320695 0.918965 O\n0.479089 0.380819 0.299785 O\n0.200215 0.119181 0.020911 O\n0.581035 0.179305 0.200215 O\n0.020911 0.320695 0.901730 O\n0.901730 0.020911 0.320695 O\n0.598270 0.918965 0.119181 O\n0.119181 0.598270 0.918965 O\n0.179305 0.200215 0.581035 O\n0.380819 0.581035 0.901730 O\n0.918965 0.299785 0.320695 O\n0.179305 0.479089 0.598270 O\n0.581035 0.901730 0.380819 O\n0.320695 0.918965 0.299785 O\n0.479089 0.598270 0.179305 O\n0.020911 0.200215 0.119181 O\n0.119181 0.020911 0.200215 O\n0.098270 0.979089 0.679305 O\n",
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"density": 6.19335541182703,
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"volume": 881.2352385217349,
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"formula_full": "Ho12 Al20 O48",
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"energy": -663.85913254,
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},
{
"id": "mp-23376",
"created_at": "2022-09-04T14:39:35.111863Z",
"structure_string": "Ga2 Se2 Br14\n1.0\n6.773282 0.000000 0.000000\n0.000000 7.006515 0.000000\n0.000000 3.723498 14.853182\nGa Se Br\n2 2 14\ndirect\n0.997872 0.337192 0.501585 Ga\n0.002128 0.337192 0.001585 Ga\n0.593352 0.051200 0.662009 Se\n0.406648 0.051200 0.162009 Se\n0.605655 0.171916 0.264188 Br\n0.394345 0.171916 0.764188 Br\n0.126149 0.017692 0.004768 Br\n0.873851 0.017692 0.504768 Br\n0.129800 0.407936 0.135739 Br\n0.870200 0.407936 0.635739 Br\n0.133136 0.559343 0.872920 Br\n0.866864 0.559343 0.372920 Br\n0.655922 0.361354 0.997111 Br\n0.344078 0.361354 0.497111 Br\n0.389538 0.798461 0.632337 Br\n0.610462 0.798461 0.132337 Br\n0.814076 0.847656 0.766214 Br\n0.185924 0.847656 0.266214 Br\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Br-Ga-Se",
"density": 3.3357875394945373,
"density_atomic": 0.025535936452553865,
"volume": 704.888972191964,
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"formula_full": "Ga2 Se2 Br14",
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"formula_anonymous": "ABC7",
"energy": -52.13991303,
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"updated_at": "2021-11-28T01:34:33.155000Z",
"spacegroup": 7
},
{
"id": "mp-1214012",
"created_at": "2022-09-04T14:39:35.026425Z",
"structure_string": "Cs4 Nb24 Cl60\n1.0\n9.590718 0.000000 0.000000\n0.000000 13.862034 0.000000\n0.000000 0.000000 18.308742\nCs Nb Cl\n4 24 60\ndirect\n0.815767 0.253900 0.750000 Cs\n0.184233 0.746100 0.250000 Cs\n0.815767 0.746100 0.750000 Cs\n0.184233 0.253900 0.250000 Cs\n0.077873 0.500000 0.104637 Nb\n0.922127 0.500000 0.895363 Nb\n0.077873 0.500000 0.395363 Nb\n0.922127 0.500000 0.604637 Nb\n0.144498 0.392953 0.529183 Nb\n0.855502 0.607047 0.470817 Nb\n0.144498 0.607047 0.970817 Nb\n0.855502 0.392953 0.470817 Nb\n0.855502 0.392953 0.029183 Nb\n0.144498 0.607047 0.529183 Nb\n0.855502 0.607047 0.029183 Nb\n0.144498 0.392953 0.970817 Nb\n0.331661 0.107378 0.668890 Nb\n0.668339 0.892622 0.331110 Nb\n0.331661 0.892622 0.831110 Nb\n0.668339 0.107378 0.331110 Nb\n0.668339 0.107378 0.168890 Nb\n0.331661 0.892622 0.668890 Nb\n0.668339 0.892622 0.168890 Nb\n0.331661 0.107378 0.831110 Nb\n0.546170 0.000000 0.750000 Nb\n0.453830 0.000000 0.250000 Nb\n0.119044 0.000000 0.750000 Nb\n0.880956 0.000000 0.250000 Nb\n0.328768 0.250382 0.566392 Cl\n0.671232 0.749618 0.433608 Cl\n0.328768 0.749618 0.933608 Cl\n0.671232 0.250382 0.433608 Cl\n0.671232 0.250382 0.066392 Cl\n0.328768 0.749618 0.566392 Cl\n0.671232 0.749618 0.066392 Cl\n0.328768 0.250382 0.933608 Cl\n0.079713 0.378692 0.658508 Cl\n0.920287 0.621308 0.341492 Cl\n0.079713 0.621308 0.841492 Cl\n0.920287 0.378692 0.341492 Cl\n0.920287 0.378692 0.158508 Cl\n0.079713 0.621308 0.658508 Cl\n0.920287 0.621308 0.158508 Cl\n0.079713 0.378692 0.841492 Cl\n0.586970 0.120484 0.651078 Cl\n0.413030 0.879516 0.348922 Cl\n0.586970 0.879516 0.848922 Cl\n0.413030 0.120484 0.348922 Cl\n0.413030 0.120484 0.151078 Cl\n0.586970 0.879516 0.651078 Cl\n0.413030 0.879516 0.151078 Cl\n0.586970 0.120484 0.848922 Cl\n0.336962 0.500000 0.568208 Cl\n0.663038 0.500000 0.431792 Cl\n0.336962 0.500000 0.931792 Cl\n0.663038 0.500000 0.068208 Cl\n0.342893 0.249823 0.750000 Cl\n0.657107 0.750177 0.250000 Cl\n0.342893 0.750177 0.750000 Cl\n0.657107 0.249823 0.250000 Cl\n0.329588 0.000000 0.561162 Cl\n0.670412 0.000000 0.438838 Cl\n0.329588 0.000000 0.938838 Cl\n0.670412 0.000000 0.061162 Cl\n0.818403 0.500000 0.750000 Cl\n0.181597 0.500000 0.250000 Cl\n0.831597 0.000000 0.750000 Cl\n0.168403 0.000000 0.250000 Cl\n0.265699 0.377402 0.090172 Cl\n0.734301 0.622598 0.909828 Cl\n0.265699 0.622598 0.409828 Cl\n0.734301 0.377402 0.909828 Cl\n0.734301 0.377402 0.590172 Cl\n0.265699 0.622598 0.090172 Cl\n0.734301 0.622598 0.590172 Cl\n0.265699 0.377402 0.409828 Cl\n0.076612 0.122064 0.654380 Cl\n0.923388 0.877936 0.345620 Cl\n0.076612 0.877936 0.845620 Cl\n0.923388 0.122064 0.345620 Cl\n0.923388 0.122064 0.154380 Cl\n0.076612 0.877936 0.654380 Cl\n0.923388 0.877936 0.154380 Cl\n0.076612 0.122064 0.845620 Cl\n0.000000 0.250903 0.500000 Cl\n0.000000 0.749097 0.500000 Cl\n0.000000 0.749097 0.000000 Cl\n0.000000 0.250903 0.000000 Cl\n",
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"elements": [
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],
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