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"structure_string": "Zr4 Hg4 H40 C24 O68\n1.0\n17.093628 0.000000 0.000000\n0.000000 9.072975 0.000000\n0.000000 2.709338 9.757502\nZr Hg H C O\n4 4 40 24 68\ndirect\n0.405221 0.803280 0.893000 Zr\n0.905221 0.196720 0.607000 Zr\n0.594779 0.196720 0.107000 Zr\n0.094779 0.803280 0.393000 Zr\n0.376812 0.438749 0.482498 Hg\n0.876812 0.561251 0.017502 Hg\n0.623188 0.561251 0.517502 Hg\n0.123188 0.438749 0.982498 Hg\n0.444355 0.115648 0.016689 H\n0.944355 0.884352 0.483311 H\n0.555645 0.884352 0.983311 H\n0.055645 0.115648 0.516689 H\n0.436047 0.109914 0.177477 H\n0.936047 0.890086 0.322523 H\n0.563953 0.890086 0.822523 H\n0.063953 0.109914 0.677477 H\n0.193050 0.407173 0.508660 H\n0.693050 0.592827 0.991340 H\n0.806950 0.592827 0.491340 H\n0.306950 0.407173 0.008660 H\n0.210535 0.339265 0.385263 H\n0.710535 0.660735 0.114737 H\n0.789465 0.660735 0.614737 H\n0.289465 0.339265 0.885263 H\n0.249596 0.761745 0.993267 H\n0.749596 0.238255 0.506733 H\n0.750404 0.238255 0.006733 H\n0.250404 0.761745 0.493267 H\n0.277420 0.922375 0.019847 H\n0.777420 0.077625 0.480153 H\n0.722580 0.077625 0.980153 H\n0.222580 0.922375 0.519847 H\n0.294375 0.016795 0.199594 H\n0.794375 0.983205 0.300406 H\n0.705625 0.983205 0.800406 H\n0.205625 0.016795 0.699594 H\n0.268308 0.143052 0.068642 H\n0.768308 0.856948 0.431358 H\n0.731692 0.856948 0.931358 H\n0.231692 0.143052 0.568642 H\n0.603981 0.922908 0.612019 H\n0.103981 0.077092 0.887981 H\n0.396019 0.077092 0.387981 H\n0.896019 0.922908 0.112019 H\n0.599176 0.080924 0.651662 H\n0.099176 0.919076 0.848338 H\n0.400824 0.919076 0.348338 H\n0.900824 0.080924 0.151662 H\n0.564178 0.392760 0.302066 C\n0.064178 0.607240 0.197934 C\n0.435822 0.607240 0.697934 C\n0.935822 0.392760 0.802066 C\n0.653063 0.358916 0.314971 C\n0.153063 0.641084 0.185029 C\n0.346937 0.641084 0.685029 C\n0.846937 0.358916 0.814971 C\n0.404921 0.698313 0.206470 C\n0.904921 0.301687 0.293530 C\n0.595079 0.301687 0.793530 C\n0.095079 0.698313 0.706470 C\n0.377920 0.553872 0.164515 C\n0.877920 0.446128 0.335485 C\n0.622080 0.446128 0.835485 C\n0.122080 0.553872 0.664515 C\n0.886756 0.847613 0.736147 C\n0.386756 0.152387 0.763853 C\n0.113244 0.152387 0.263853 C\n0.613244 0.847613 0.236147 C\n0.406782 0.086864 0.641803 C\n0.906782 0.913136 0.858197 C\n0.593218 0.913136 0.358197 C\n0.093218 0.086864 0.141803 C\n0.530819 0.457678 0.381263 O\n0.030819 0.542322 0.118737 O\n0.469181 0.542322 0.618737 O\n0.969181 0.457678 0.881263 O\n0.469324 0.653132 0.792581 O\n0.969324 0.346868 0.707419 O\n0.530676 0.346868 0.207419 O\n0.030676 0.653132 0.292581 O\n0.319903 0.707191 0.771892 O\n0.819903 0.292809 0.728108 O\n0.680097 0.292809 0.228108 O\n0.180097 0.707191 0.271892 O\n0.307113 0.607216 0.592850 O\n0.807113 0.392784 0.907150 O\n0.692887 0.392784 0.407150 O\n0.192887 0.607216 0.092850 O\n0.926700 0.190552 0.394750 O\n0.426700 0.809448 0.105250 O\n0.073300 0.809448 0.605250 O\n0.573300 0.190552 0.894750 O\n0.902573 0.297028 0.171592 O\n0.402573 0.702972 0.328408 O\n0.097427 0.702972 0.828408 O\n0.597427 0.297028 0.671592 O\n0.377330 0.570984 0.033916 O\n0.877330 0.429016 0.466084 O\n0.622670 0.429016 0.966084 O\n0.122670 0.570984 0.533916 O\n0.856399 0.564486 0.248574 O\n0.356399 0.435514 0.251426 O\n0.143601 0.435514 0.751426 O\n0.643601 0.564486 0.748574 O\n0.896632 0.945813 0.618360 O\n0.396632 0.054187 0.881640 O\n0.103368 0.054187 0.381640 O\n0.603368 0.945813 0.118360 O\n0.363114 0.285946 0.744959 O\n0.863115 0.714054 0.755041 O\n0.636886 0.714054 0.255041 O\n0.136886 0.285946 0.244959 O\n0.409030 0.172075 0.521032 O\n0.909030 0.827925 0.978968 O\n0.590970 0.827925 0.478968 O\n0.090970 0.172075 0.021032 O\n0.579112 0.056346 0.325016 O\n0.079112 0.943654 0.174984 O\n0.420888 0.943654 0.674984 O\n0.920888 0.056346 0.825016 O\n0.467899 0.153380 0.090877 O\n0.967899 0.846620 0.409123 O\n0.532101 0.846620 0.909123 O\n0.032101 0.153380 0.590877 O\n0.229990 0.340643 0.476422 O\n0.729990 0.659357 0.023578 O\n0.770010 0.659357 0.523578 O\n0.270010 0.340643 0.976422 O\n0.284688 0.850674 0.958030 O\n0.784688 0.149326 0.541970 O\n0.715312 0.149326 0.041970 O\n0.215312 0.850674 0.458030 O\n0.261352 0.033193 0.117291 O\n0.761352 0.966807 0.382709 O\n0.738648 0.966807 0.882709 O\n0.238648 0.033193 0.617291 O\n0.613432 0.972476 0.686919 O\n0.113432 0.027524 0.813081 O\n0.386568 0.027524 0.313081 O\n0.886568 0.972476 0.186919 O\n",
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],
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"formula_full": "Zr4 Hg4 H40 C24 O68",
"formula_reduced": "ZrHgH10C6O17",
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"updated_at": "2021-11-28T01:35:41.812000Z",
"spacegroup": 14
},
{
"id": "mp-1096176",
"created_at": "2022-09-04T14:42:22.653127Z",
"structure_string": "Zr1 Hg1 Au2\n1.0\n-5.596874 5.700732 8.062146\n5.596874 -5.700732 8.062146\n5.596874 5.700732 -8.062146\nZr Hg Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Hg\n0.000000 0.235812 0.235812 Au\n0.000000 0.764188 0.764188 Au\n",
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"elements": [
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"formula_full": "Zr1 Hg1 Au2",
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"energy": -9.94798299,
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},
{
"id": "mp-1200713",
"created_at": "2022-09-04T14:42:22.044383Z",
"structure_string": "Zr8 Hg32 P16 Cl48\n1.0\n13.316852 0.000000 0.000000\n0.000000 13.617712 0.000000\n0.000000 0.000000 16.530004\nZr Hg P Cl\n8 32 16 48\ndirect\n0.301833 0.010462 0.886896 Zr\n0.801833 0.489538 0.113104 Zr\n0.698167 0.510462 0.613104 Zr\n0.198167 0.989538 0.386896 Zr\n0.698167 0.989538 0.113104 Zr\n0.198167 0.510462 0.886896 Zr\n0.301833 0.489538 0.386896 Zr\n0.801833 0.010462 0.613104 Zr\n0.730671 0.237470 0.872164 Hg\n0.230671 0.262530 0.127836 Hg\n0.269329 0.737470 0.627836 Hg\n0.769329 0.762530 0.372164 Hg\n0.269329 0.762530 0.127836 Hg\n0.769329 0.737470 0.872164 Hg\n0.730671 0.262530 0.372164 Hg\n0.230671 0.237470 0.627836 Hg\n0.478942 0.293651 0.995299 Hg\n0.978942 0.206349 0.004701 Hg\n0.521058 0.793651 0.504701 Hg\n0.021058 0.706349 0.495299 Hg\n0.521058 0.706349 0.004701 Hg\n0.021058 0.793651 0.995299 Hg\n0.478942 0.206349 0.495299 Hg\n0.978942 0.293651 0.504701 Hg\n0.479681 0.245848 0.745953 Hg\n0.979681 0.254152 0.254047 Hg\n0.520319 0.745848 0.754047 Hg\n0.020319 0.754152 0.245953 Hg\n0.520319 0.754152 0.254047 Hg\n0.020319 0.745848 0.745953 Hg\n0.479681 0.254152 0.245953 Hg\n0.979681 0.245848 0.754047 Hg\n0.589471 0.492177 0.855104 Hg\n0.089471 0.007823 0.144896 Hg\n0.410529 0.992177 0.644896 Hg\n0.910529 0.507823 0.355104 Hg\n0.410529 0.507823 0.144896 Hg\n0.910529 0.992177 0.855104 Hg\n0.589471 0.007823 0.355104 Hg\n0.089471 0.492177 0.644896 Hg\n0.901038 0.171878 0.872997 P\n0.401038 0.328122 0.127003 P\n0.098962 0.671878 0.627003 P\n0.598962 0.828122 0.372997 P\n0.098962 0.828122 0.127003 P\n0.598962 0.671878 0.872997 P\n0.901038 0.328122 0.372997 P\n0.401038 0.171878 0.627003 P\n0.564785 0.313150 0.864612 P\n0.064785 0.186850 0.135388 P\n0.435215 0.813150 0.635388 P\n0.935215 0.686850 0.364612 P\n0.435215 0.686850 0.135388 P\n0.935215 0.813150 0.864612 P\n0.564785 0.186850 0.364612 P\n0.064785 0.313150 0.635388 P\n0.359611 0.098006 0.010270 Cl\n0.859611 0.401994 0.989730 Cl\n0.640389 0.598006 0.489730 Cl\n0.140389 0.901994 0.510270 Cl\n0.640389 0.901994 0.989730 Cl\n0.140389 0.598006 0.010270 Cl\n0.359611 0.401994 0.510270 Cl\n0.859611 0.098006 0.489730 Cl\n0.127110 0.011874 0.947555 Cl\n0.627110 0.488126 0.052445 Cl\n0.872890 0.511874 0.552445 Cl\n0.372890 0.988126 0.447555 Cl\n0.872890 0.988126 0.052445 Cl\n0.372890 0.511874 0.947555 Cl\n0.127110 0.488126 0.447555 Cl\n0.627110 0.011874 0.552445 Cl\n0.265822 0.170185 0.821036 Cl\n0.765822 0.329815 0.178964 Cl\n0.734178 0.670185 0.678964 Cl\n0.234178 0.829815 0.321036 Cl\n0.734178 0.829815 0.178964 Cl\n0.234178 0.670185 0.821036 Cl\n0.265822 0.329815 0.321036 Cl\n0.765822 0.170185 0.678964 Cl\n0.228568 0.928916 0.765431 Cl\n0.728568 0.571084 0.234569 Cl\n0.771432 0.428916 0.734569 Cl\n0.271432 0.071084 0.265431 Cl\n0.771432 0.071084 0.234569 Cl\n0.271432 0.428916 0.765431 Cl\n0.228568 0.571084 0.265431 Cl\n0.728568 0.928916 0.734569 Cl\n0.335681 0.850019 0.953048 Cl\n0.835681 0.649981 0.046952 Cl\n0.664319 0.350019 0.546952 Cl\n0.164319 0.149981 0.453048 Cl\n0.664319 0.149981 0.046952 Cl\n0.164319 0.350019 0.953048 Cl\n0.335681 0.649981 0.453048 Cl\n0.835681 0.850019 0.546952 Cl\n0.472942 0.011898 0.827086 Cl\n0.972942 0.488102 0.172914 Cl\n0.527058 0.511898 0.672914 Cl\n0.027058 0.988102 0.327086 Cl\n0.527058 0.988102 0.172914 Cl\n0.027058 0.511898 0.827086 Cl\n0.472942 0.488102 0.327086 Cl\n0.972942 0.011898 0.672914 Cl\n",
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"elements": [
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"P",
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],
"chemical_system": "Cl-Hg-P-Zr",
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"density_atomic": 0.03469402302870019,
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"volume_molar": 17.35786234712031,
"formula_full": "Zr8 Hg32 P16 Cl48",
"formula_reduced": "ZrHg4(PCl3)2",
"formula_anonymous": "AB2C4D6",
"energy": -376.61070239,
"energy_per_atom": -3.6212567537499996,
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"updated_at": "2021-11-28T01:35:42.200000Z",
"spacegroup": 61
},
{
"id": "mp-570520",
"created_at": "2022-09-04T14:40:31.139150Z",
"structure_string": "Zr2 Hg6 Se4 Cl12\n1.0\n7.732309 0.000000 0.000000\n0.000000 6.785931 0.000000\n0.000000 0.416863 13.497250\nZr Hg Se Cl\n2 6 4 12\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.294358 0.006852 0.739137 Hg\n0.794358 0.993148 0.760863 Hg\n0.205642 0.006852 0.239137 Hg\n0.500000 0.000000 0.000000 Hg\n0.705642 0.993148 0.260863 Hg\n0.000000 0.000000 0.500000 Hg\n0.462922 0.821024 0.168990 Se\n0.962922 0.178976 0.331010 Se\n0.037078 0.821024 0.668990 Se\n0.537078 0.178976 0.831010 Se\n0.351056 0.809168 0.441771 Cl\n0.221935 0.363415 0.565567 Cl\n0.050503 0.351511 0.835917 Cl\n0.278065 0.363415 0.065567 Cl\n0.778065 0.636585 0.434433 Cl\n0.148944 0.809168 0.941771 Cl\n0.449497 0.351511 0.335917 Cl\n0.851056 0.190832 0.058229 Cl\n0.949497 0.648489 0.164083 Cl\n0.550503 0.648489 0.664083 Cl\n0.648944 0.190832 0.558229 Cl\n0.721935 0.636585 0.934433 Cl\n",
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"elements": [
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],
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"volume_molar": 17.770661451055954,
"formula_full": "Zr2 Hg6 Se4 Cl12",
"formula_reduced": "ZrHg3(SeCl3)2",
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"energy": -88.79509904,
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"updated_at": "2021-11-28T01:34:54.571000Z",
"spacegroup": 14
}
]
}