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{
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"structure_string": "Mg2 Bi4 O10\n1.0\n3.634021 0.014374 0.004079\n-0.020185 5.145687 0.023314\n-0.013142 -0.054540 11.893595\nMg Bi O\n2 4 10\ndirect\n0.812683 0.293837 0.775284 Mg\n0.312590 0.704834 0.275302 Mg\n0.312583 0.705149 0.946122 Bi\n0.812627 0.261461 0.139126 Bi\n0.812693 0.293481 0.446112 Bi\n0.312664 0.737195 0.639121 Bi\n0.812601 0.542695 0.276104 O\n0.312678 0.455967 0.776095 O\n0.812642 0.421508 0.949008 O\n0.312616 0.505103 0.112474 O\n0.812675 0.493541 0.612470 O\n0.312645 0.577119 0.449007 O\n0.312703 0.084467 0.549870 O\n0.312574 0.086441 0.242995 O\n0.812580 0.914149 0.049895 O\n0.812698 0.912228 0.742984 O\n",
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"structure_string": "Pr12 Ru4 Cl12\n1.0\n4.117783 -0.000000 0.000000\n-0.000000 12.322337 0.000000\n0.000000 0.000000 14.268725\nPr Ru Cl\n12 4 12\ndirect\n0.250000 0.834498 0.086738 Pr\n0.250000 0.420999 0.857240 Pr\n0.250000 0.079001 0.357240 Pr\n0.749999 0.920999 0.642760 Pr\n0.749999 0.165502 0.913262 Pr\n0.749999 0.825432 0.396389 Pr\n0.749999 0.579001 0.142760 Pr\n0.250000 0.665503 0.586738 Pr\n0.250000 0.174568 0.603611 Pr\n0.749999 0.334498 0.413262 Pr\n0.749999 0.674568 0.896389 Pr\n0.250000 0.325432 0.103611 Pr\n0.749999 0.098778 0.487130 Ru\n0.250000 0.598778 0.012871 Ru\n0.749999 0.401223 0.987130 Ru\n0.250000 0.901223 0.512871 Ru\n0.749999 0.902345 0.952857 Cl\n0.250000 0.097655 0.047143 Cl\n0.250000 0.402345 0.547143 Cl\n0.749999 0.936794 0.209608 Cl\n0.749999 0.597655 0.452857 Cl\n0.749999 0.215103 0.235308 Cl\n0.250000 0.063206 0.790393 Cl\n0.250000 0.715103 0.264692 Cl\n0.749999 0.284897 0.735308 Cl\n0.749999 0.563206 0.709608 Cl\n0.250000 0.436794 0.290392 Cl\n0.250000 0.784897 0.764692 Cl\n",
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{
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"structure_string": "La4 Ga24 Pd2\n1.0\n6.207575 -0.000000 0.000000\n-0.000000 6.207575 -0.000000\n-0.000000 -0.000000 15.623234\nLa Ga Pd\n4 24 2\ndirect\n0.250000 0.750001 0.755213 La\n0.250000 0.750001 0.244787 La\n0.750001 0.250000 0.755213 La\n0.750001 0.250000 0.244787 La\n0.250000 0.250000 0.342372 Ga\n0.000272 0.500273 0.087728 Ga\n0.750001 0.750001 0.816704 Ga\n0.427870 0.572131 0.428710 Ga\n0.750001 0.750001 0.183296 Ga\n0.499728 0.999729 0.087728 Ga\n0.500273 0.499728 0.087728 Ga\n0.999729 0.499728 0.912272 Ga\n0.750001 0.750001 0.657628 Ga\n0.999729 0.000272 0.087728 Ga\n0.250000 0.250000 0.183296 Ga\n0.927870 0.072131 0.571290 Ga\n0.750001 0.750001 0.342372 Ga\n0.250000 0.250000 0.816704 Ga\n0.572131 0.427870 0.571290 Ga\n0.927870 0.427870 0.428710 Ga\n0.250000 0.250000 0.657628 Ga\n0.072131 0.927870 0.428710 Ga\n0.500273 0.000272 0.912272 Ga\n0.427870 0.927870 0.571290 Ga\n0.572131 0.072131 0.428710 Ga\n0.000272 0.999729 0.912272 Ga\n0.499728 0.500273 0.912272 Ga\n0.072131 0.572131 0.571290 Ga\n0.250000 0.750001 0.000000 Pd\n0.750001 0.250000 0.000000 Pd\n",
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"structure_string": "Co4 Bi8 S4 O28\n1.0\n5.393845 0.000000 0.000000\n0.000000 7.152484 0.000000\n0.000000 0.000000 15.827048\nCo Bi S O\n4 8 4 28\ndirect\n0.250000 0.948236 0.674250 Co\n0.250000 0.051764 0.174250 Co\n0.750001 0.051764 0.325750 Co\n0.750001 0.948236 0.825750 Co\n0.750001 0.826562 0.519157 Bi\n0.750001 0.234590 0.658677 Bi\n0.250000 0.234590 0.841323 Bi\n0.750001 0.765409 0.158677 Bi\n0.750001 0.173438 0.019157 Bi\n0.250000 0.765409 0.341323 Bi\n0.250000 0.826562 0.980843 Bi\n0.250000 0.173438 0.480843 Bi\n0.750001 0.590600 0.887319 S\n0.250000 0.409399 0.112681 S\n0.250000 0.590600 0.612681 S\n0.750001 0.409399 0.387319 S\n0.502558 0.955341 0.082410 O\n0.497443 0.044658 0.917590 O\n0.997444 0.955341 0.082410 O\n0.250000 0.386714 0.018896 O\n0.472550 0.314854 0.150280 O\n0.000000 0.918384 0.250000 O\n0.750001 0.387708 0.864630 O\n0.750001 0.613285 0.981104 O\n0.250000 0.612292 0.135370 O\n0.972550 0.314854 0.349720 O\n0.750001 0.386714 0.481104 O\n0.527451 0.314854 0.349720 O\n0.250000 0.613285 0.518896 O\n0.527451 0.685145 0.849721 O\n0.972550 0.685145 0.849721 O\n0.497443 0.955341 0.417590 O\n0.500000 0.081615 0.750000 O\n0.502558 0.044658 0.582411 O\n0.002557 0.955341 0.417590 O\n0.997444 0.044658 0.582411 O\n0.002557 0.044658 0.917590 O\n0.472550 0.685145 0.650280 O\n0.500000 0.918384 0.250000 O\n0.750001 0.612292 0.364630 O\n0.027451 0.685145 0.650280 O\n0.027451 0.314854 0.150280 O\n0.000000 0.081615 0.750000 O\n0.250000 0.387708 0.635370 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Bi",
"S",
"O"
],
"chemical_system": "Bi-Co-O-S",
"density": 6.754820257974754,
"density_atomic": 0.07206052134228097,
"volume": 610.5978583058534,
"volume_molar": 8.357059660164508,
"formula_full": "Co4 Bi8 S4 O28",
"formula_reduced": "CoBi2SO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.502940363636363,
"spacegroup": 57
},
{
"id": "jvasp-98116",
"created_at": "2022-09-04T14:36:15.338075Z",
"updated_at": "2022-09-04T14:36:15.338094Z",
"structure_string": "Mn40 Si16\n1.0\n8.474242 -0.000000 0.000000\n-0.000000 8.686537 -0.000000\n-0.000000 0.000000 8.686537\nMn Si\n40 16\ndirect\n0.000000 0.866691 0.866691 Mn\n0.848744 0.220925 0.175200 Mn\n0.534847 0.868149 0.042612 Mn\n0.284847 0.542612 0.631851 Mn\n0.329234 0.422076 0.184200 Mn\n0.929449 0.005862 0.399218 Mn\n0.250000 0.633309 0.366691 Mn\n0.679449 0.899218 0.494138 Mn\n0.820551 0.505862 0.100782 Mn\n0.570551 0.600782 0.994138 Mn\n0.420766 0.922076 0.315800 Mn\n0.401256 0.279075 0.675200 Mn\n0.098744 0.324801 0.720926 Mn\n0.429449 0.994138 0.600782 Mn\n0.465153 0.042612 0.868149 Mn\n0.750000 0.366691 0.633309 Mn\n0.348744 0.779075 0.824801 Mn\n0.965153 0.957389 0.131851 Mn\n0.670766 0.184200 0.422076 Mn\n0.651256 0.824801 0.779075 Mn\n0.750000 0.045276 0.954724 Mn\n0.598744 0.675200 0.279075 Mn\n0.000000 0.545276 0.545276 Mn\n0.179449 0.100782 0.505862 Mn\n0.784847 0.457388 0.368149 Mn\n0.250000 0.954724 0.045276 Mn\n0.170766 0.815800 0.577925 Mn\n0.034847 0.131851 0.957389 Mn\n0.151256 0.175200 0.220925 Mn\n0.079234 0.684200 0.077924 Mn\n0.715153 0.631851 0.542612 Mn\n0.901256 0.720926 0.324801 Mn\n0.579234 0.315800 0.922076 Mn\n0.215153 0.368149 0.457388 Mn\n0.070551 0.399218 0.005862 Mn\n0.320551 0.494138 0.899218 Mn\n0.829234 0.577925 0.815800 Mn\n0.920766 0.077924 0.684200 Mn\n0.500000 0.133309 0.133309 Mn\n0.500000 0.454724 0.454724 Mn\n0.298366 0.236105 0.965686 Si\n0.401768 0.195946 0.379892 Si\n0.451634 0.736105 0.534315 Si\n0.701634 0.965686 0.236105 Si\n0.798366 0.763895 0.034315 Si\n0.548366 0.534315 0.736105 Si\n0.098232 0.620108 0.804055 Si\n0.848232 0.304055 0.879893 Si\n0.201634 0.034315 0.763895 Si\n0.048366 0.465685 0.263895 Si\n0.151768 0.879893 0.304055 Si\n0.901768 0.804055 0.620108 Si\n0.348232 0.695946 0.120108 Si\n0.598232 0.379892 0.195946 Si\n0.651768 0.120108 0.695946 Si\n0.951634 0.263895 0.465685 Si\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Mn",
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],
"chemical_system": "Mn-Si",
"density": 6.8737027614284,
"density_atomic": 0.08757775683814048,
"volume": 639.4317692276376,
"volume_molar": 6.876335929829769,
"formula_full": "Mn40 Si16",
"formula_reduced": "Mn5Si2",
"formula_anonymous": "A2B5",
"energy_above_hull": 4.447666200985221,
"spacegroup": 92
}
]
}