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{
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{
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{
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"spacegroup": 221
},
{
"id": "mp-571258",
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"structure_string": "Er6 I7\n1.0\n1.975361 11.039651 0.000000\n-1.975361 11.039651 0.000000\n0.000000 6.669733 10.538372\nEr I\n6 7\ndirect\n0.132302 0.132302 0.446821 Er\n0.312287 0.312287 0.375941 Er\n0.763355 0.763355 0.194085 Er\n0.687713 0.687713 0.624059 Er\n0.236645 0.236645 0.805915 Er\n0.867698 0.867698 0.553179 Er\n0.613261 0.613261 0.931962 I\n0.165473 0.165473 0.165464 I\n0.834527 0.834527 0.834536 I\n0.386739 0.386739 0.068038 I\n0.053485 0.053485 0.729839 I\n0.500000 0.500000 0.500000 I\n0.946515 0.946515 0.270161 I\n",
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"formula_full": "Er6 I7",
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{
"id": "mp-976397",
"created_at": "2022-09-04T14:39:07.557774Z",
"structure_string": "Ho3 In4 Co2\n1.0\n4.058342 -7.029254 0.000000\n4.058342 7.029254 0.000000\n0.000000 0.000000 3.533608\nHo In Co\n3 4 2\ndirect\n0.258596 0.003640 0.500000 Ho\n0.996360 0.254956 0.500000 Ho\n0.745044 0.741404 0.500000 Ho\n0.666667 0.333333 0.500000 In\n0.043873 0.628837 0.000000 In\n0.371163 0.415036 0.000000 In\n0.584964 0.956127 0.000000 In\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.500000 Co\n",
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"formula_full": "Ho3 In4 Co2",
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"updated_at": "2021-11-28T01:34:28.989000Z",
"spacegroup": 174
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{
"id": "mp-1105870",
"created_at": "2022-09-04T14:39:10.540231Z",
"structure_string": "Nd4 Co14\n1.0\n-2.489508 -4.311954 0.000000\n-4.979015 0.000000 0.000000\n-2.489508 -1.437318 -12.148733\nNd Co\n4 14\ndirect\n0.948474 0.948474 0.154578 Nd\n0.051526 0.051526 0.845422 Nd\n0.851695 0.851695 0.444914 Nd\n0.148305 0.148305 0.555086 Nd\n0.500000 0.500000 0.500000 Co\n0.721372 0.721372 0.835885 Co\n0.278628 0.278628 0.164115 Co\n0.612349 0.612349 0.162953 Co\n0.387651 0.387651 0.837047 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.394045 0.394045 0.323295 Co\n0.888614 0.394045 0.323295 Co\n0.394045 0.888614 0.323295 Co\n0.605955 0.605955 0.676705 Co\n0.111386 0.605955 0.676705 Co\n0.605955 0.111386 0.676705 Co\n",
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{
"id": "mp-11438",
"created_at": "2022-09-04T14:39:07.567307Z",
"structure_string": "Sc1 Ga6 Fe6\n1.0\n-2.496677 4.215819 4.299126\n2.496677 -4.215819 4.299126\n2.496677 4.215819 -4.299126\nSc Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.326554 0.000000 0.326554 Ga\n0.340610 0.340610 0.000000 Ga\n0.659390 0.659390 0.000000 Ga\n0.823362 0.323362 0.500000 Ga\n0.176638 0.676638 0.500000 Ga\n0.673446 0.000000 0.673446 Ga\n0.756276 0.500000 0.256276 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.243724 0.500000 0.743724 Fe\n",
"nsites": 13,
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],
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{
"id": "mp-1199614",
"created_at": "2022-09-04T14:39:07.083012Z",
"structure_string": "Cs8 P4 H16 Se12 O8\n1.0\n8.033728 0.000000 0.000000\n0.000000 10.212565 0.000000\n0.000000 0.000000 13.016513\nCs P H Se O\n8 4 16 12 8\ndirect\n0.000000 0.894755 0.340106 Cs\n0.000000 0.105245 0.659894 Cs\n0.500000 0.394755 0.159894 Cs\n0.500000 0.605245 0.840106 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.500000 0.886480 0.491105 P\n0.500000 0.113520 0.508895 P\n0.000000 0.386480 0.008895 P\n0.000000 0.613520 0.991105 P\n0.700294 0.658360 0.307240 H\n0.700294 0.341640 0.692760 H\n0.799706 0.158360 0.192760 H\n0.799706 0.841640 0.807240 H\n0.299706 0.341640 0.692760 H\n0.299706 0.658360 0.307240 H\n0.200294 0.841640 0.807240 H\n0.200294 0.158360 0.192760 H\n0.818955 0.551393 0.261096 H\n0.818955 0.448607 0.738904 H\n0.681045 0.051393 0.238904 H\n0.681045 0.948607 0.761096 H\n0.181045 0.448607 0.738904 H\n0.181045 0.551393 0.261096 H\n0.318955 0.948607 0.761096 H\n0.318955 0.051393 0.238904 H\n0.726241 0.812824 0.566596 Se\n0.726241 0.187176 0.433404 Se\n0.773759 0.312824 0.933404 Se\n0.773759 0.687176 0.066596 Se\n0.273759 0.187176 0.433404 Se\n0.273759 0.812824 0.566596 Se\n0.226241 0.687176 0.066596 Se\n0.226241 0.312824 0.933404 Se\n0.500000 0.850973 0.321342 Se\n0.500000 0.149027 0.678658 Se\n0.000000 0.350973 0.178658 Se\n0.000000 0.649027 0.821342 Se\n0.758123 0.575933 0.324322 O\n0.758123 0.424067 0.675678 O\n0.741877 0.075933 0.175678 O\n0.741877 0.924067 0.824322 O\n0.241877 0.424067 0.675678 O\n0.241877 0.575933 0.324322 O\n0.258123 0.924067 0.824322 O\n0.258123 0.075933 0.175678 O\n",
"nsites": 48,
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"formula_full": "Cs8 P4 H16 Se12 O8",
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"energy": -219.77299014,
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{
"id": "mp-567910",
"created_at": "2022-09-04T14:39:08.287975Z",
"structure_string": "Cd4 Hg24 As16 Br24\n1.0\n12.702590 0.000000 0.000000\n0.000000 12.702590 0.000000\n0.000000 0.000000 12.702590\nCd Hg As Br\n4 24 16 24\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.714215 0.717806 0.475993 Hg\n0.217806 0.024007 0.285785 Hg\n0.975993 0.714215 0.782194 Hg\n0.785785 0.282194 0.975993 Hg\n0.524007 0.285785 0.282194 Hg\n0.782194 0.975993 0.714215 Hg\n0.024007 0.214215 0.717806 Hg\n0.475993 0.785785 0.217806 Hg\n0.217806 0.475993 0.785785 Hg\n0.475993 0.714215 0.717806 Hg\n0.785785 0.217806 0.475993 Hg\n0.285785 0.282194 0.524007 Hg\n0.024007 0.285785 0.217806 Hg\n0.975993 0.785785 0.282194 Hg\n0.782194 0.524007 0.214215 Hg\n0.282194 0.524007 0.285785 Hg\n0.285785 0.217806 0.024007 Hg\n0.282194 0.975993 0.785785 Hg\n0.524007 0.214215 0.782194 Hg\n0.214215 0.717806 0.024007 Hg\n0.717806 0.475993 0.714215 Hg\n0.714215 0.782194 0.975993 Hg\n0.214215 0.782194 0.524007 Hg\n0.717806 0.024007 0.214215 Hg\n0.829089 0.170911 0.670911 As\n0.782698 0.717302 0.282698 As\n0.829089 0.329089 0.170911 As\n0.170911 0.670911 0.829089 As\n0.329089 0.170911 0.829089 As\n0.329089 0.329089 0.329089 As\n0.217302 0.282698 0.717302 As\n0.717302 0.217302 0.282698 As\n0.170911 0.829089 0.329089 As\n0.670911 0.829089 0.170911 As\n0.782698 0.782698 0.782698 As\n0.217302 0.217302 0.217302 As\n0.282698 0.782698 0.717302 As\n0.717302 0.282698 0.782698 As\n0.670911 0.670911 0.670911 As\n0.282698 0.717302 0.217302 As\n0.031742 0.217815 0.962188 Br\n0.782185 0.462188 0.468258 Br\n0.968258 0.782185 0.037812 Br\n0.531742 0.282185 0.037812 Br\n0.968258 0.717815 0.537812 Br\n0.282185 0.462188 0.031742 Br\n0.037812 0.531742 0.282185 Br\n0.462188 0.031742 0.282185 Br\n0.782185 0.037812 0.968258 Br\n0.537812 0.531742 0.217815 Br\n0.717815 0.962188 0.468258 Br\n0.217815 0.962188 0.031742 Br\n0.462188 0.468258 0.782185 Br\n0.282185 0.037812 0.531742 Br\n0.962188 0.031742 0.217815 Br\n0.031742 0.282185 0.462188 Br\n0.537812 0.968258 0.717815 Br\n0.717815 0.537812 0.968258 Br\n0.217815 0.537812 0.531742 Br\n0.531742 0.217815 0.537812 Br\n0.962188 0.468258 0.717815 Br\n0.037812 0.968258 0.782185 Br\n0.468258 0.782185 0.462188 Br\n0.468258 0.717815 0.962188 Br\n",
"nsites": 68,
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"density": 6.7893625771133435,
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"volume": 2049.636478895984,
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"formula_full": "Cd4 Hg24 As16 Br24",
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{
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"spacegroup": 62
},
{
"id": "mp-1200080",
"created_at": "2022-09-04T14:39:08.306277Z",
"structure_string": "Pr6 Rh8 Pb26\n1.0\n10.190965 0.000000 0.000000\n0.000000 10.190965 0.000000\n0.000000 0.000000 10.190965\nPr Rh Pb\n6 8 26\ndirect\n0.000000 0.500000 0.750000 Pr\n0.500000 0.250000 0.000000 Pr\n0.750000 0.000000 0.500000 Pr\n0.000000 0.500000 0.250000 Pr\n0.500000 0.750000 0.000000 Pr\n0.250000 0.000000 0.500000 Pr\n0.750000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.806369 0.345025 0.500000 Pb\n0.654975 0.500000 0.806369 Pb\n0.500000 0.193631 0.654975 Pb\n0.193631 0.654975 0.500000 Pb\n0.345025 0.500000 0.193631 Pb\n0.500000 0.806369 0.345025 Pb\n0.806369 0.654975 0.500000 Pb\n0.654975 0.500000 0.193631 Pb\n0.193631 0.345025 0.500000 Pb\n0.345025 0.500000 0.806369 Pb\n0.500000 0.806369 0.654975 Pb\n0.500000 0.193631 0.345025 Pb\n0.306369 0.000000 0.845025 Pb\n0.154975 0.306369 0.000000 Pb\n0.000000 0.154975 0.693631 Pb\n0.693631 0.000000 0.154975 Pb\n0.845025 0.693631 0.000000 Pb\n0.000000 0.845025 0.306369 Pb\n0.306369 0.000000 0.154975 Pb\n0.154975 0.693631 0.000000 Pb\n0.693631 0.000000 0.845025 Pb\n0.845025 0.306369 0.000000 Pb\n0.000000 0.154975 0.306369 Pb\n0.000000 0.845025 0.693631 Pb\n",
"nsites": 40,
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"elements": [
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"chemical_system": "Pb-Pr-Rh",
"density": 11.070187143888582,
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"volume": 1058.390492977947,
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"formula_full": "Pr6 Rh8 Pb26",
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"updated_at": "2021-11-28T01:34:32.953000Z",
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},
{
"id": "mp-1199234",
"created_at": "2022-09-04T14:39:10.946931Z",
"structure_string": "Tl4 Mo30 Se38\n1.0\n19.693877 -4.940323 0.000000\n19.693877 4.940323 0.000000\n18.454568 0.000000 8.466669\nTl Mo Se\n4 30 38\ndirect\n0.385113 0.385113 0.385113 Tl\n0.885113 0.885113 0.885113 Tl\n0.614887 0.614887 0.614887 Tl\n0.114887 0.114887 0.114887 Tl\n0.313894 0.502262 0.625193 Mo\n0.625193 0.313894 0.502262 Mo\n0.502262 0.625193 0.313894 Mo\n0.125193 0.002262 0.813894 Mo\n0.813894 0.125193 0.002262 Mo\n0.002262 0.813894 0.125193 Mo\n0.686106 0.497738 0.374807 Mo\n0.374807 0.686106 0.497738 Mo\n0.497738 0.374807 0.686106 Mo\n0.874807 0.997738 0.186106 Mo\n0.186106 0.874807 0.997738 Mo\n0.997738 0.186106 0.874807 Mo\n0.139987 0.277598 0.449996 Mo\n0.449996 0.139987 0.277598 Mo\n0.277598 0.449996 0.139987 Mo\n0.949996 0.777598 0.639987 Mo\n0.639987 0.949996 0.777598 Mo\n0.777598 0.639987 0.949996 Mo\n0.860013 0.722402 0.550004 Mo\n0.550004 0.860013 0.722402 Mo\n0.722402 0.550004 0.860013 Mo\n0.050004 0.222402 0.360013 Mo\n0.360013 0.050004 0.222402 Mo\n0.222402 0.360013 0.050004 Mo\n0.092292 0.407708 0.250000 Mo\n0.250000 0.092292 0.407708 Mo\n0.407708 0.250000 0.092292 Mo\n0.750000 0.907708 0.592292 Mo\n0.592292 0.750000 0.907708 Mo\n0.907708 0.592292 0.750000 Mo\n0.445423 0.198687 0.806021 Se\n0.806021 0.445423 0.198687 Se\n0.198687 0.806021 0.445423 Se\n0.306021 0.698687 0.945423 Se\n0.945423 0.306021 0.698687 Se\n0.698687 0.945423 0.306021 Se\n0.554577 0.801313 0.193979 Se\n0.193979 0.554577 0.801313 Se\n0.801313 0.193979 0.554577 Se\n0.693979 0.301313 0.054577 Se\n0.054577 0.693979 0.301313 Se\n0.301313 0.054577 0.693979 Se\n0.967667 0.578788 0.310736 Se\n0.310736 0.967667 0.578788 Se\n0.578788 0.310736 0.967667 Se\n0.810736 0.078788 0.467667 Se\n0.467667 0.810736 0.078788 Se\n0.078788 0.467667 0.810736 Se\n0.032333 0.421212 0.689264 Se\n0.689264 0.032333 0.421212 Se\n0.421212 0.689264 0.032333 Se\n0.189264 0.921212 0.532333 Se\n0.532333 0.189264 0.921212 Se\n0.921212 0.532333 0.189264 Se\n0.554373 0.945627 0.250000 Se\n0.250000 0.554373 0.945627 Se\n0.945627 0.250000 0.554373 Se\n0.750000 0.445627 0.054373 Se\n0.054373 0.750000 0.445627 Se\n0.445627 0.054373 0.750000 Se\n0.445598 0.445598 0.445598 Se\n0.945598 0.945598 0.945598 Se\n0.554402 0.554402 0.554402 Se\n0.054402 0.054402 0.054402 Se\n0.324049 0.324049 0.324049 Se\n0.824049 0.824049 0.824049 Se\n0.675951 0.675951 0.675951 Se\n0.175951 0.175951 0.175951 Se\n",
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}
]
}