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{
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"spacegroup": 14
},
{
"id": "mp-1147767",
"created_at": "2022-09-04T14:47:18.755499Z",
"structure_string": "Ba2 Cu1 S1 O2\n1.0\n3.995174 0.000000 0.000000\n0.000000 3.995174 0.000000\n0.000000 0.000000 7.400087\nBa Cu S O\n2 1 1 2\ndirect\n0.500000 0.500000 0.757459 Ba\n0.500000 0.500000 0.242541 Ba\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"formula_reduced": "Ba2CuSO2",
"formula_anonymous": "ABC2D2",
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"updated_at": "2021-11-28T01:38:05.573000Z",
"spacegroup": 123
},
{
"id": "mp-1178535",
"created_at": "2022-09-04T14:47:18.770618Z",
"structure_string": "Ba3 Y2 O6\n1.0\n-2.207437 2.207437 10.909000\n2.207437 -2.207437 10.909000\n2.207437 2.207437 -10.909000\nBa Y O\n3 2 6\ndirect\n0.683149 0.683149 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.316851 0.316851 0.000000 Ba\n0.898331 0.898331 0.000000 Y\n0.101669 0.101669 0.000000 Y\n0.082814 0.582814 0.500000 O\n0.417186 0.917186 0.500000 O\n0.800591 0.800591 0.000000 O\n0.199409 0.199409 0.000000 O\n0.917186 0.417186 0.500000 O\n0.582814 0.082814 0.500000 O\n",
"nsites": 11,
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"volume": 212.62854556297134,
"volume_molar": 11.640718463402608,
"formula_full": "Ba3 Y2 O6",
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"formula_anonymous": "A2B3C6",
"energy": -84.88860886,
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"spacegroup": 139
},
{
"id": "mp-1032744",
"created_at": "2022-09-04T14:47:18.799710Z",
"structure_string": "Y1 Mg6 Cu1 O8\n1.0\n8.867457 0.000000 -0.000000\n-0.000000 4.378618 0.000000\n0.000000 0.000000 4.378618\nY Mg Cu O\n1 6 1 8\ndirect\n0.000000 -0.000000 0.000000 Y\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261931 0.000000 0.500000 Mg\n0.738069 -0.000000 0.500000 Mg\n0.261931 0.500000 -0.000000 Mg\n0.738069 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cu\n0.260354 0.000000 -0.000000 O\n0.739646 -0.000000 0.000000 O\n0.269736 0.500000 0.500000 O\n0.730264 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Cu-Mg-O-Y",
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"density_atomic": 0.09411238410888022,
"volume": 170.00950673494071,
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"formula_full": "Y1 Mg6 Cu1 O8",
"formula_reduced": "YMg6CuO8",
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"updated_at": "2021-11-28T01:38:00.433000Z",
"spacegroup": 123
},
{
"id": "mp-757124",
"created_at": "2022-09-04T14:47:18.557352Z",
"structure_string": "Li4 V4 O10 F4\n1.0\n3.634136 6.056782 0.000000\n-3.634136 6.056782 0.000000\n0.000000 3.604620 5.860001\nLi V O F\n4 4 10 4\ndirect\n0.407176 0.440356 0.577779 Li\n0.026956 0.565459 0.952921 Li\n0.440356 0.407176 0.077779 Li\n0.565459 0.026956 0.452921 Li\n0.011531 0.031411 0.972578 V\n0.948455 0.532669 0.522313 V\n0.031411 0.011531 0.472578 V\n0.532669 0.948455 0.022313 V\n0.064159 0.671226 0.571967 O\n0.314056 0.945002 0.314198 O\n0.054137 0.909251 0.769863 O\n0.679584 0.686481 0.561985 O\n0.671226 0.064159 0.071967 O\n0.945002 0.314056 0.814198 O\n0.291996 0.961800 0.942578 O\n0.909251 0.054137 0.269863 O\n0.686481 0.679584 0.061985 O\n0.961800 0.291996 0.442578 O\n0.329422 0.377244 0.894687 F\n0.055256 0.656053 0.189292 F\n0.377244 0.329422 0.394687 F\n0.656053 0.055256 0.689292 F\n",
"nsites": 22,
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"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.0093747312267904,
"density_atomic": 0.08528091997062642,
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"formula_full": "Li4 V4 O10 F4",
"formula_reduced": "Li2V2O5F2",
"formula_anonymous": "A2B2C2D5",
"energy": -157.04584899,
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"updated_at": "2021-11-28T01:38:06.327000Z",
"spacegroup": 9
},
{
"id": "mp-720857",
"created_at": "2022-09-04T14:47:18.557508Z",
"structure_string": "Sb4 H12 S4 O24\n1.0\n13.524256 0.000000 0.000000\n0.000000 6.108868 0.000000\n0.000000 3.192115 6.028544\nSb H S O\n4 12 4 24\ndirect\n0.386425 0.948292 0.402004 Sb\n0.886425 0.051708 0.097996 Sb\n0.613575 0.051708 0.597996 Sb\n0.113575 0.948292 0.902004 Sb\n0.572042 0.772254 0.371952 H\n0.072042 0.227746 0.128048 H\n0.427958 0.227746 0.628049 H\n0.927958 0.772254 0.871951 H\n0.472053 0.679362 0.188335 H\n0.972053 0.320638 0.311665 H\n0.527947 0.320638 0.811665 H\n0.027947 0.679362 0.688335 H\n0.364581 0.740517 0.077620 H\n0.864581 0.259483 0.422380 H\n0.635419 0.259483 0.922380 H\n0.135419 0.740517 0.577620 H\n0.840899 0.599549 0.575733 S\n0.340899 0.400451 0.924267 S\n0.159101 0.400451 0.424267 S\n0.659101 0.599549 0.075733 S\n0.914212 0.707068 0.375985 O\n0.414212 0.292932 0.124015 O\n0.085788 0.292932 0.624015 O\n0.585788 0.707068 0.875985 O\n0.760421 0.777726 0.525820 O\n0.260421 0.222274 0.974180 O\n0.239579 0.222274 0.474180 O\n0.739579 0.777726 0.025820 O\n0.900356 0.564827 0.774167 O\n0.400356 0.435173 0.725833 O\n0.099644 0.435173 0.225833 O\n0.599644 0.564827 0.274167 O\n0.809041 0.356013 0.603096 O\n0.309041 0.643987 0.896904 O\n0.190959 0.643987 0.396904 O\n0.690959 0.356013 0.103096 O\n0.538014 0.876228 0.428617 O\n0.038014 0.123772 0.071383 O\n0.461986 0.123772 0.571383 O\n0.961986 0.876228 0.928617 O\n0.412325 0.781312 0.166590 O\n0.912325 0.218688 0.333410 O\n0.587675 0.218688 0.833410 O\n0.087675 0.781312 0.666590 O\n",
"nsites": 44,
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"elements": [
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"H",
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],
"chemical_system": "H-O-S-Sb",
"density": 3.3719201190963832,
"density_atomic": 0.088341774288875,
"volume": 498.06561339962786,
"volume_molar": 6.816866435473412,
"formula_full": "Sb4 H12 S4 O24",
"formula_reduced": "SbH3SO6",
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"energy": -262.4695425,
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"updated_at": "2021-11-28T01:38:00.884000Z",
"spacegroup": 14
},
{
"id": "mp-1185584",
"created_at": "2022-09-04T14:47:18.558068Z",
"structure_string": "Mg149 Cl1\n1.0\n13.781632 -7.956849 0.000000\n0.000000 15.913698 0.000000\n0.000000 0.000000 15.613468\nMg Cl\n149 1\ndirect\n0.202604 0.000880 0.000000 Mg\n0.798276 0.000881 0.000000 Mg\n0.799759 0.200241 0.000000 Mg\n0.400483 0.200241 0.000000 Mg\n0.600412 0.200824 0.000000 Mg\n0.999118 0.201723 -0.000000 Mg\n0.202604 0.201724 0.000000 Mg\n0.199932 0.399865 0.000000 Mg\n0.600412 0.399588 -0.000000 Mg\n0.799176 0.399588 -0.000000 Mg\n0.400802 0.401259 -0.000000 Mg\n0.000457 0.401259 0.000000 Mg\n0.598741 0.599198 -0.000000 Mg\n0.000457 0.599198 0.000000 Mg\n0.799759 0.599518 0.000000 Mg\n0.200962 0.600481 0.000000 Mg\n0.399520 0.600482 0.000000 Mg\n0.999118 0.797395 -0.000000 Mg\n0.798276 0.797395 -0.000000 Mg\n0.399520 0.799038 0.000000 Mg\n0.199932 0.800068 -0.000000 Mg\n0.600135 0.800068 0.000000 Mg\n0.598741 0.999543 -0.000000 Mg\n0.400802 0.999543 -0.000000 Mg\n0.666667 0.333333 0.166043 Mg\n0.667031 0.133351 0.166264 Mg\n0.466320 0.133351 0.166264 Mg\n0.466320 0.332969 0.166264 Mg\n0.866649 0.332969 0.166264 Mg\n0.866649 0.533680 0.166264 Mg\n0.667031 0.533680 0.166264 Mg\n0.266552 0.533103 0.166388 Mg\n0.266552 0.733448 0.166388 Mg\n0.466897 0.733448 0.166388 Mg\n0.066711 0.333149 0.166506 Mg\n0.266439 0.333150 0.166506 Mg\n0.666850 0.733561 0.166506 Mg\n0.066711 0.733561 0.166506 Mg\n0.666850 0.933289 0.166506 Mg\n0.266439 0.933289 0.166506 Mg\n0.265825 0.132912 0.166799 Mg\n0.867088 0.132913 0.166799 Mg\n0.867088 0.734175 0.166799 Mg\n0.466500 0.533500 0.166847 Mg\n0.067001 0.533501 0.166847 Mg\n0.466500 0.932999 0.166847 Mg\n0.066939 0.133878 0.168348 Mg\n0.866122 0.933061 0.168348 Mg\n0.066939 0.933061 0.168348 Mg\n0.000000 0.000000 0.331717 Mg\n0.399818 0.199909 0.332763 Mg\n0.800091 0.199909 0.332763 Mg\n0.800091 0.600182 0.332763 Mg\n0.600129 0.200258 0.332889 Mg\n0.600129 0.399870 0.332889 Mg\n0.799742 0.399871 0.332889 Mg\n0.199973 0.399947 0.332869 Mg\n0.199973 0.800027 0.332869 Mg\n0.600053 0.800027 0.332869 Mg\n0.399914 0.600086 0.333171 Mg\n0.200173 0.600087 0.333171 Mg\n0.399914 0.799828 0.333171 Mg\n0.400250 0.999980 0.333453 Mg\n0.599731 0.999981 0.333453 Mg\n0.000020 0.400269 0.333453 Mg\n0.400250 0.400269 0.333453 Mg\n0.599731 0.599750 0.333453 Mg\n0.000020 0.599751 0.333453 Mg\n0.200362 0.999971 0.334119 Mg\n0.799610 0.999971 0.334119 Mg\n0.000029 0.200390 0.334119 Mg\n0.200362 0.200390 0.334119 Mg\n0.799610 0.799638 0.334119 Mg\n0.000029 0.799639 0.334119 Mg\n0.066513 0.133025 0.500000 Mg\n0.866491 0.133509 0.500000 Mg\n0.267017 0.133509 0.500000 Mg\n0.666758 0.133464 0.500000 Mg\n0.466706 0.133464 0.500000 Mg\n0.866536 0.333242 0.500000 Mg\n0.466706 0.333242 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067079 0.333593 0.500000 Mg\n0.266514 0.333593 0.500000 Mg\n0.866536 0.533294 0.500000 Mg\n0.666758 0.533294 0.500000 Mg\n0.466676 0.533324 0.500000 Mg\n0.066648 0.533324 0.500000 Mg\n0.266616 0.533231 0.500000 Mg\n0.866491 0.732982 0.500000 Mg\n0.266616 0.733384 0.500000 Mg\n0.466768 0.733384 0.500000 Mg\n0.666407 0.733485 0.500000 Mg\n0.067079 0.733486 0.500000 Mg\n0.266514 0.932921 0.500000 Mg\n0.666407 0.932921 0.500000 Mg\n0.466676 0.933352 0.500000 Mg\n0.066513 0.933487 0.500000 Mg\n0.866975 0.933488 0.500000 Mg\n0.200362 0.999971 0.665881 Mg\n0.799610 0.999971 0.665881 Mg\n0.000029 0.200390 0.665881 Mg\n0.200362 0.200390 0.665881 Mg\n0.799610 0.799638 0.665881 Mg\n0.000029 0.799639 0.665881 Mg\n0.400250 0.999980 0.666547 Mg\n0.599731 0.999981 0.666547 Mg\n0.000020 0.400269 0.666547 Mg\n0.400250 0.400269 0.666547 Mg\n0.599731 0.599750 0.666547 Mg\n0.000020 0.599751 0.666547 Mg\n0.399914 0.600086 0.666829 Mg\n0.200173 0.600087 0.666829 Mg\n0.399914 0.799828 0.666829 Mg\n0.199973 0.399947 0.667130 Mg\n0.199973 0.800027 0.667130 Mg\n0.600053 0.800027 0.667130 Mg\n0.600129 0.200258 0.667112 Mg\n0.600129 0.399870 0.667112 Mg\n0.799742 0.399871 0.667112 Mg\n0.399818 0.199909 0.667237 Mg\n0.800091 0.199909 0.667237 Mg\n0.800091 0.600182 0.667237 Mg\n0.000000 0.000000 0.668283 Mg\n0.066939 0.133878 0.831652 Mg\n0.866122 0.933061 0.831652 Mg\n0.066939 0.933061 0.831652 Mg\n0.466500 0.533500 0.833153 Mg\n0.067001 0.533501 0.833153 Mg\n0.466500 0.932999 0.833153 Mg\n0.265825 0.132912 0.833200 Mg\n0.867088 0.132913 0.833200 Mg\n0.867088 0.734175 0.833200 Mg\n0.066711 0.333149 0.833494 Mg\n0.266439 0.333150 0.833494 Mg\n0.666850 0.733561 0.833494 Mg\n0.066711 0.733561 0.833494 Mg\n0.666850 0.933289 0.833494 Mg\n0.266439 0.933289 0.833494 Mg\n0.266552 0.533103 0.833612 Mg\n0.266552 0.733448 0.833612 Mg\n0.466897 0.733448 0.833612 Mg\n0.667031 0.133351 0.833736 Mg\n0.466320 0.133351 0.833736 Mg\n0.466320 0.332969 0.833736 Mg\n0.866649 0.332969 0.833736 Mg\n0.866649 0.533680 0.833736 Mg\n0.667031 0.533680 0.833736 Mg\n0.666667 0.333333 0.833957 Mg\n-0.000001 -0.000000 0.000000 Cl\n",
"nsites": 150,
"nelements": 2,
"elements": [
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"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.7733350817337665,
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"volume": 3424.2947393983086,
"volume_molar": 13.747723282922754,
"formula_full": "Mg149 Cl1",
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"spacegroup": 187
},
{
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{
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{
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{
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}