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{
"id": "mp-721194",
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{
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"structure_string": "Zr10 Sn2 Pb6\n1.0\n4.493679 -7.783280 0.000000\n4.493679 7.783280 0.000000\n0.000000 0.000000 6.037917\nZr Sn Pb\n10 2 6\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.721347 0.721347 0.750000 Zr\n0.278653 0.000000 0.750000 Zr\n0.000000 0.278653 0.750000 Zr\n0.278653 0.278653 0.250000 Zr\n0.721347 0.000000 0.250000 Zr\n0.000000 0.721347 0.250000 Zr\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.386333 0.386333 0.750000 Pb\n0.613667 0.000000 0.750000 Pb\n0.000000 0.613667 0.750000 Pb\n0.613667 0.613667 0.250000 Pb\n0.386333 0.000000 0.250000 Pb\n0.000000 0.386333 0.250000 Pb\n",
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"elements": [
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{
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"structure_string": "Y4 Ge4 Pd8\n1.0\n5.612536 0.000000 0.000000\n0.000000 7.135985 0.000000\n0.000000 0.000000 7.450140\nY Ge Pd\n4 4 8\ndirect\n0.145420 0.750000 0.527558 Y\n0.854580 0.250000 0.472442 Y\n0.645420 0.250000 0.972442 Y\n0.354580 0.750000 0.027558 Y\n0.855571 0.750000 0.877104 Ge\n0.144429 0.250000 0.122896 Ge\n0.355571 0.250000 0.622896 Ge\n0.644429 0.750000 0.377104 Ge\n0.590482 0.551893 0.678860 Pd\n0.409518 0.448107 0.321140 Pd\n0.090482 0.448107 0.821140 Pd\n0.409518 0.051893 0.321140 Pd\n0.909518 0.551893 0.178860 Pd\n0.590482 0.948107 0.678860 Pd\n0.909518 0.948107 0.178860 Pd\n0.090482 0.051893 0.821140 Pd\n",
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"density": 8.333952346764416,
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{
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"structure_string": "Nd2 Si3 Ag1\n1.0\n4.098522 0.000000 0.000000\n0.000000 4.334669 0.000000\n2.049261 2.167334 7.251667\nNd Si Ag\n2 3 1\ndirect\n0.867501 0.617501 0.264998 Nd\n0.132715 0.382715 0.734569 Nd\n0.294899 0.044899 0.410202 Si\n0.456763 0.206763 0.086474 Si\n0.708947 0.958947 0.582105 Si\n0.539174 0.789174 0.921653 Ag\n",
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"spacegroup": 44
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{
"id": "mp-756390",
"created_at": "2022-09-04T14:41:24.648769Z",
"structure_string": "Li3 Mn1 Cu3 O8\n1.0\n5.152859 -2.936018 0.000000\n5.152859 2.936018 0.000000\n3.479962 0.000000 4.802294\nLi Mn Cu O\n3 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.260312 0.260312 0.260312 O\n0.769624 0.241454 0.769624 O\n0.769624 0.769624 0.241454 O\n0.739688 0.739688 0.739688 O\n0.241454 0.769624 0.769624 O\n0.230376 0.758546 0.230376 O\n0.230376 0.230376 0.758546 O\n0.758546 0.230376 0.230376 O\n",
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{
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"structure_string": "Al4 I12\n1.0\n6.740740 0.000000 0.000000\n0.000000 10.210997 0.000000\n0.000000 4.101074 12.277548\nAl I\n4 12\ndirect\n0.002848 0.186271 0.953978 Al\n0.502848 0.813729 0.546022 Al\n0.997152 0.813729 0.046022 Al\n0.497152 0.186271 0.453978 Al\n0.780503 0.318357 0.802728 I\n0.280503 0.681643 0.697272 I\n0.219497 0.681643 0.197272 I\n0.719497 0.318357 0.302728 I\n0.229493 0.312974 0.041598 I\n0.729493 0.687026 0.458402 I\n0.770507 0.687026 0.958402 I\n0.270507 0.312974 0.541598 I\n0.790550 0.001032 0.107836 I\n0.290550 0.998968 0.392164 I\n0.209450 0.998968 0.892164 I\n0.709450 0.001032 0.607836 I\n",
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{
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"structure_string": "Ag1 Bi1 Se2\n1.0\n6.741203 -2.100115 0.000000\n6.741203 2.100115 0.000000\n6.086945 0.000000 3.578184\nAg Bi Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Bi\n0.254161 0.254161 0.254161 Se\n0.745839 0.745839 0.745839 Se\n",
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{
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"structure_string": "Sr6 Ta4 Ti12 O42\n1.0\n4.486279 -7.770464 0.000000\n4.486279 7.770464 0.000000\n0.000000 0.000000 11.667244\nSr Ta Ti O\n6 4 12 42\ndirect\n0.597842 0.000000 0.750000 Sr\n0.402158 0.000000 0.250000 Sr\n0.000000 0.597842 0.750000 Sr\n0.000000 0.402158 0.250000 Sr\n0.402158 0.402158 0.750000 Sr\n0.597842 0.597842 0.250000 Sr\n0.333333 0.666667 0.500000 Ta\n0.666667 0.333333 0.500000 Ta\n0.666667 0.333333 0.000000 Ta\n0.333333 0.666667 0.000000 Ta\n0.239570 0.000000 0.595695 Ti\n0.760430 0.000000 0.404305 Ti\n0.000000 0.239570 0.595695 Ti\n0.760430 0.000000 0.095695 Ti\n0.000000 0.239570 0.904305 Ti\n0.000000 0.760430 0.404305 Ti\n0.239570 0.000000 0.904305 Ti\n0.000000 0.760430 0.095695 Ti\n0.760430 0.760430 0.595695 Ti\n0.239570 0.239570 0.404305 Ti\n0.239570 0.239570 0.095695 Ti\n0.760430 0.760430 0.904305 Ti\n0.164635 0.484389 0.604299 O\n0.835365 0.515611 0.395701 O\n0.515611 0.680246 0.604299 O\n0.835365 0.515611 0.104299 O\n0.484389 0.164635 0.895701 O\n0.484389 0.319754 0.395701 O\n0.164635 0.484389 0.895701 O\n0.515611 0.835365 0.104299 O\n0.319754 0.835365 0.604299 O\n0.484389 0.319754 0.104299 O\n0.680246 0.515611 0.895701 O\n0.680246 0.164635 0.395701 O\n0.515611 0.680246 0.895701 O\n0.319754 0.484389 0.104299 O\n0.515611 0.835365 0.395701 O\n0.484389 0.164635 0.604299 O\n0.680246 0.164635 0.104299 O\n0.319754 0.484389 0.395701 O\n0.319754 0.835365 0.895701 O\n0.680246 0.515611 0.604299 O\n0.835365 0.319754 0.895701 O\n0.164635 0.680246 0.104299 O\n0.164635 0.680246 0.395701 O\n0.835365 0.319754 0.604299 O\n0.209518 0.000000 0.075286 O\n0.790482 0.000000 0.924714 O\n0.000000 0.209518 0.075286 O\n0.790482 0.000000 0.575286 O\n0.000000 0.209518 0.424714 O\n0.000000 0.790482 0.924714 O\n0.209518 0.000000 0.424714 O\n0.000000 0.790482 0.575286 O\n0.790482 0.790482 0.075286 O\n0.209518 0.209518 0.924714 O\n0.209518 0.209518 0.575286 O\n0.790482 0.790482 0.424714 O\n0.197703 0.000000 0.750000 O\n0.802297 0.000000 0.250000 O\n0.000000 0.197703 0.750000 O\n0.000000 0.802297 0.250000 O\n0.802297 0.802297 0.750000 O\n0.197703 0.197703 0.250000 O\n",
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{
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{
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"structure_string": "Li2 Mn3 Cr1 O8\n1.0\n5.804107 0.000000 0.000000\n-2.874814 5.193501 0.000000\n-0.021625 -3.365133 4.934162\nLi Mn Cr O\n2 3 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Cr\n0.720085 0.753904 0.195870 O\n0.231706 0.753816 0.204071 O\n0.243665 0.708387 0.772234 O\n0.761910 0.734890 0.795774 O\n0.238090 0.265110 0.204226 O\n0.756335 0.291613 0.227766 O\n0.768294 0.246184 0.795929 O\n0.279915 0.246096 0.804130 O\n",
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},
{
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"structure_string": "Si12 Cl32\n1.0\n0.000000 9.144231 9.144231\n9.144231 0.000000 9.144231\n9.144231 9.144231 0.000000\nSi Cl\n12 32\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.175350 0.175350 0.175350 Si\n0.973950 0.675350 0.675350 Si\n0.675350 0.973950 0.675350 Si\n0.675350 0.675350 0.973950 Si\n0.175350 0.473950 0.175350 Si\n0.175350 0.175350 0.473950 Si\n0.473950 0.175350 0.175350 Si\n0.675350 0.675350 0.675350 Si\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n0.935795 0.935795 0.935795 Cl\n0.692615 0.435795 0.435795 Cl\n0.435795 0.692615 0.435795 Cl\n0.435795 0.435795 0.692615 Cl\n0.935795 0.192615 0.935795 Cl\n0.935795 0.935795 0.192615 Cl\n0.192615 0.935795 0.935795 Cl\n0.435795 0.435795 0.435795 Cl\n0.284180 0.991516 0.183158 Cl\n0.041146 0.683158 0.784180 Cl\n0.683158 0.041146 0.491516 Cl\n0.491516 0.683158 0.041146 Cl\n0.041146 0.784180 0.491516 Cl\n0.683158 0.784180 0.041146 Cl\n0.491516 0.041146 0.784180 Cl\n0.183158 0.284180 0.991516 Cl\n0.991516 0.183158 0.284180 Cl\n0.284180 0.541146 0.991516 Cl\n0.284180 0.183158 0.541146 Cl\n0.991516 0.541146 0.183158 Cl\n0.541146 0.284180 0.183158 Cl\n0.541146 0.991516 0.284180 Cl\n0.183158 0.991516 0.541146 Cl\n0.991516 0.284180 0.541146 Cl\n0.183158 0.541146 0.284180 Cl\n0.541146 0.183158 0.991516 Cl\n0.784180 0.041146 0.683158 Cl\n0.784180 0.491516 0.041146 Cl\n0.041146 0.491516 0.683158 Cl\n0.784180 0.683158 0.491516 Cl\n0.491516 0.784180 0.683158 Cl\n0.683158 0.491516 0.784180 Cl\n",
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"formula_full": "Si12 Cl32",
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},
{
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"created_at": "2022-09-04T14:41:26.773056Z",
"structure_string": "Ba4 Mg8 Sn8\n1.0\n4.948400 0.000000 0.000000\n0.000000 4.948400 0.000000\n0.000000 0.000000 24.488164\nBa Mg Sn\n4 8 8\ndirect\n0.000000 0.500000 0.379786 Ba\n0.500000 0.000000 0.620214 Ba\n0.000000 0.500000 0.871150 Ba\n0.500000 0.000000 0.128850 Ba\n0.000000 0.000000 0.747678 Mg\n0.500000 0.500000 0.747678 Mg\n0.000000 0.000000 0.252322 Mg\n0.500000 0.500000 0.252322 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.434486 Mg\n0.000000 0.500000 0.565514 Mg\n0.500000 0.000000 0.318244 Sn\n0.000000 0.500000 0.681756 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.814886 Sn\n0.000000 0.500000 0.185114 Sn\n0.500000 0.000000 0.934055 Sn\n0.000000 0.500000 0.065945 Sn\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Mg-Sn",
"density": 4.689537491122034,
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"volume": 599.63340858194,
"volume_molar": 18.055383954395175,
"formula_full": "Ba4 Mg8 Sn8",
"formula_reduced": "Ba(MgSn)2",
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"updated_at": "2021-11-28T01:35:23.105000Z",
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}
]
}