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{
"id": "mp-1196254",
"created_at": "2022-09-04T14:44:17.988166Z",
"structure_string": "K4 Ga2 B10 H16 O28\n1.0\n4.847705 5.110414 0.000000\n-4.847705 5.110414 0.000000\n0.000000 0.000000 14.055484\nK Ga B H O\n4 2 10 16 28\ndirect\n0.081350 0.385912 0.133115 K\n0.614088 0.918650 0.866885 K\n0.918650 0.614088 0.633115 K\n0.385912 0.081350 0.366885 K\n0.136261 0.863739 0.000000 Ga\n0.863739 0.136261 0.500000 Ga\n0.763996 0.791009 0.080394 B\n0.208991 0.236004 0.919606 B\n0.236004 0.208991 0.580394 B\n0.791009 0.763996 0.419606 B\n0.699310 0.699310 0.250000 B\n0.300690 0.300690 0.750000 B\n0.770848 0.433355 0.367760 B\n0.566645 0.229152 0.632240 B\n0.229152 0.566645 0.867760 B\n0.433355 0.770848 0.132240 B\n0.151164 0.587483 0.329476 H\n0.412517 0.848836 0.670524 H\n0.848836 0.412517 0.829476 H\n0.587483 0.151164 0.170524 H\n0.356659 0.582591 0.290178 H\n0.417409 0.643341 0.709822 H\n0.643341 0.417409 0.790178 H\n0.582591 0.356659 0.209822 H\n0.943383 0.063477 0.286872 H\n0.936523 0.056617 0.713128 H\n0.056617 0.936523 0.786872 H\n0.063477 0.943383 0.213128 H\n0.701596 0.385268 0.953562 H\n0.614732 0.298404 0.046438 H\n0.298404 0.614732 0.453562 H\n0.385268 0.701596 0.546438 H\n0.879677 0.825187 0.006202 O\n0.174813 0.120323 0.993798 O\n0.120323 0.174813 0.506202 O\n0.825187 0.879677 0.493798 O\n0.566415 0.811952 0.062282 O\n0.188048 0.433585 0.937718 O\n0.433585 0.188048 0.562282 O\n0.811952 0.566415 0.437718 O\n0.825981 0.736902 0.169654 O\n0.263098 0.174019 0.830346 O\n0.174019 0.263098 0.669654 O\n0.736902 0.825981 0.330346 O\n0.727984 0.495087 0.276710 O\n0.504913 0.272016 0.723290 O\n0.272016 0.504913 0.776710 O\n0.495087 0.727984 0.223290 O\n0.772719 0.244440 0.387256 O\n0.755560 0.227281 0.612744 O\n0.227281 0.755560 0.887256 O\n0.244440 0.772719 0.112744 O\n0.267781 0.507750 0.329051 O\n0.492250 0.732219 0.670949 O\n0.732219 0.492250 0.829051 O\n0.507750 0.267781 0.170949 O\n0.061772 0.061772 0.250000 O\n0.938228 0.938228 0.750000 O\n0.718581 0.281419 0.000000 O\n0.281419 0.718581 0.500000 O\n",
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"formula_full": "K4 Ga2 B10 H16 O28",
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"spacegroup": 20
},
{
"id": "mp-1070400",
"created_at": "2022-09-04T14:44:17.993631Z",
"structure_string": "Ba1 Ni2 As2\n1.0\n2.086761 6.132937 0.000000\n-2.086761 6.132937 0.000000\n0.000000 1.386367 3.952233\nBa Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.749749 0.749749 0.778895 Ni\n0.250251 0.250251 0.221105 Ni\n0.345178 0.345178 0.633955 As\n0.654822 0.654822 0.366045 As\n",
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"elements": [
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"formula_full": "Ba1 Ni2 As2",
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"updated_at": "2021-11-28T01:36:32.699000Z",
"spacegroup": 12
},
{
"id": "mp-1218921",
"created_at": "2022-09-04T14:44:17.996582Z",
"structure_string": "Sn1 Sb1 O4\n1.0\n3.457532 -3.466689 0.000000\n3.457532 3.466689 0.000000\n0.000000 0.000000 3.328891\nSn Sb O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sb\n0.192012 0.192012 0.500000 O\n0.807988 0.807988 0.500000 O\n0.691357 0.308643 0.000000 O\n0.308643 0.691357 0.000000 O\n",
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"spacegroup": 65
},
{
"id": "mp-1104701",
"created_at": "2022-09-04T14:44:17.998768Z",
"structure_string": "Mn2 S2 O10\n1.0\n3.017712 4.075013 -1.657868\n-3.017712 4.075013 1.657868\n-0.414002 0.000000 7.411995\nMn S O\n2 2 10\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.914485 0.914485 0.750000 S\n0.085515 0.085515 0.250000 S\n0.325069 0.325069 0.750000 O\n0.674931 0.674931 0.250000 O\n0.226743 0.808291 0.874720 O\n0.808291 0.226743 0.625280 O\n0.773257 0.191709 0.125280 O\n0.191709 0.773257 0.374720 O\n0.836678 0.777582 0.604641 O\n0.777582 0.836678 0.895359 O\n0.163322 0.222418 0.395359 O\n0.222418 0.163322 0.104641 O\n",
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"O"
],
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"density_atomic": 0.07923035889994763,
"volume": 176.69994424333288,
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"formula_full": "Mn2 S2 O10",
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"updated_at": "2021-11-28T01:36:29.120000Z",
"spacegroup": 15
},
{
"id": "mp-981314",
"created_at": "2022-09-04T14:44:17.998478Z",
"structure_string": "Yb1 Lu1 Pd2\n1.0\n0.000000 3.448585 3.448585\n3.448585 0.000000 3.448585\n3.448585 3.448585 0.000000\nYb Lu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"density": 11.3537858469886,
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"formula_full": "Yb1 Lu1 Pd2",
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{
"id": "mp-1219043",
"created_at": "2022-09-04T14:44:18.001077Z",
"structure_string": "Sn4 Sb2 Se4 I6\n1.0\n2.173018 -7.500611 0.000000\n2.173018 7.500611 0.000000\n0.000000 0.000000 19.038439\nSn Sb Se I\n4 2 4 6\ndirect\n0.876835 0.123165 0.503270 Sn\n0.137378 0.862622 0.514818 Sn\n0.862622 0.137378 0.014818 Sn\n0.123165 0.876835 0.003270 Sn\n0.209382 0.790618 0.294994 Sb\n0.790618 0.209382 0.794994 Sb\n0.279978 0.720022 0.419088 Se\n0.723667 0.276333 0.580918 Se\n0.276333 0.723667 0.080918 Se\n0.720022 0.279978 0.919088 Se\n0.573473 0.426527 0.342799 I\n0.445287 0.554713 0.608972 I\n0.554713 0.445287 0.108972 I\n0.426527 0.573473 0.842799 I\n0.841566 0.158434 0.251240 I\n0.158434 0.841566 0.751240 I\n",
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"density": 4.804452259182082,
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"formula_full": "Sn4 Sb2 Se4 I6",
"formula_reduced": "Sn2SbSe2I3",
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"energy": -57.19930522,
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"spacegroup": 36
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{
"id": "mp-1186719",
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"structure_string": "Pr3 Ho1\n1.0\n-2.595931 2.595931 5.229303\n2.595931 -2.595931 5.229303\n2.595931 2.595931 -5.229303\nPr Ho\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Ho\n",
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"density": 6.92277420992266,
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"formula_full": "Pr3 Ho1",
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{
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"structure_string": "Al4 P6 H22 O26\n1.0\n10.049414 0.000000 0.000000\n0.000000 7.721970 0.000000\n0.000000 3.034393 7.604899\nAl P H O\n4 6 22 26\ndirect\n0.146487 0.563885 0.975158 Al\n0.423232 0.087251 0.631688 Al\n0.646487 0.436115 0.024842 Al\n0.923232 0.912749 0.368312 Al\n0.419595 0.745896 0.009042 P\n0.919595 0.254104 0.990958 P\n0.624965 0.044214 0.348964 P\n0.868820 0.718745 0.082122 P\n0.124965 0.955786 0.651036 P\n0.368820 0.281255 0.917878 P\n0.599997 0.960072 0.226996 H\n0.182072 0.793341 0.378049 H\n0.828877 0.850184 0.918068 H\n0.099997 0.039928 0.773004 H\n0.328877 0.149816 0.081932 H\n0.598515 0.214293 0.786818 H\n0.588085 0.733752 0.761281 H\n0.949003 0.134378 0.901767 H\n0.389481 0.448828 0.465091 H\n0.098515 0.785707 0.213182 H\n0.807876 0.395585 0.376642 H\n0.468845 0.372434 0.334982 H\n0.229259 0.329646 0.298629 H\n0.088085 0.266248 0.238719 H\n0.392450 0.763039 0.489432 H\n0.307876 0.604415 0.623358 H\n0.968845 0.627566 0.665018 H\n0.889481 0.551172 0.534909 H\n0.449003 0.865622 0.098233 H\n0.729259 0.670354 0.701371 H\n0.892450 0.236961 0.510568 H\n0.682072 0.206659 0.621951 H\n0.600017 0.163176 0.692153 O\n0.627714 0.256895 0.253199 O\n0.013409 0.422237 0.917288 O\n0.272929 0.696276 0.051052 O\n0.657718 0.635850 0.789165 O\n0.513409 0.577763 0.082712 O\n0.018501 0.684696 0.069165 O\n0.404759 0.337358 0.433282 O\n0.334792 0.656785 0.498594 O\n0.157718 0.364150 0.210835 O\n0.834792 0.343215 0.501406 O\n0.007424 0.010527 0.520876 O\n0.100017 0.836824 0.307847 O\n0.283336 0.456116 0.880340 O\n0.518501 0.315304 0.930835 O\n0.947904 0.148401 0.187814 O\n0.447904 0.851599 0.812186 O\n0.256375 0.034180 0.558813 O\n0.127714 0.743105 0.746801 O\n0.507424 0.989473 0.479124 O\n0.904759 0.662642 0.566718 O\n0.345871 0.196270 0.778240 O\n0.783336 0.543884 0.119660 O\n0.756375 0.965820 0.441187 O\n0.845871 0.803730 0.221760 O\n0.772929 0.303724 0.948948 O\n",
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"formula_full": "Al4 P6 H22 O26",
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{
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"structure_string": "Li8 Co2 O2 F10\n1.0\n4.775504 -2.021862 1.826992\n-0.000725 0.000369 -7.305550\n-0.478931 6.680830 -0.000905\nLi Co O F\n8 2 2 10\ndirect\n0.732773 0.683373 0.614300 Li\n0.732764 0.183370 0.614301 Li\n0.268131 0.317233 0.387329 Li\n0.268135 0.817233 0.387326 Li\n0.663971 0.166158 0.192752 Li\n0.663969 0.666153 0.192760 Li\n0.336427 0.834410 0.808832 Li\n0.336430 0.334416 0.808825 Li\n0.000088 0.500190 0.001104 Co\n0.000083 0.000193 0.001104 Co\n0.000081 0.250201 0.001459 O\n0.000086 0.750233 0.001440 O\n0.000349 0.750362 0.500720 F\n0.000338 0.250364 0.500718 F\n0.705813 0.426633 0.120812 F\n0.705793 0.926612 0.120792 F\n0.293428 0.573626 0.880659 F\n0.293441 0.073641 0.880674 F\n0.635030 0.408944 0.681299 F\n0.635048 0.908948 0.681299 F\n0.365877 0.591691 0.320803 F\n0.365870 0.091680 0.320801 F\n",
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{
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{
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}