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{
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{
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{
"id": "mp-1215121",
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"structure_string": "Ba4 Cu4 H48 C16 O56\n1.0\n5.353050 8.208830 0.000000\n-5.353050 8.208830 0.000000\n0.000000 2.934278 15.881271\nBa Cu H C O\n4 4 48 16 56\ndirect\n0.390692 0.326311 0.209066 Ba\n0.609308 0.673689 0.790934 Ba\n0.673689 0.609308 0.290934 Ba\n0.326311 0.390692 0.709066 Ba\n0.817588 0.968721 0.456590 Cu\n0.182412 0.031279 0.543410 Cu\n0.031279 0.182412 0.043410 Cu\n0.968721 0.817588 0.956590 Cu\n0.378225 0.111307 0.069393 H\n0.621775 0.888693 0.930607 H\n0.888693 0.621775 0.430607 H\n0.111307 0.378225 0.569393 H\n0.342453 0.574147 0.043270 H\n0.657547 0.425853 0.956730 H\n0.425853 0.657547 0.456730 H\n0.574147 0.342453 0.543270 H\n0.420749 0.801231 0.008988 H\n0.579251 0.198769 0.991012 H\n0.198769 0.579251 0.491012 H\n0.801231 0.420749 0.508988 H\n0.527589 0.005839 0.108186 H\n0.472411 0.994161 0.891814 H\n0.994161 0.472411 0.391814 H\n0.005839 0.527589 0.608186 H\n0.785721 0.886344 0.286976 H\n0.214279 0.113656 0.713024 H\n0.113656 0.214279 0.213024 H\n0.886344 0.785721 0.786976 H\n0.580089 0.326555 0.371672 H\n0.419911 0.673445 0.628328 H\n0.673445 0.419911 0.128328 H\n0.326555 0.580089 0.871672 H\n0.479676 0.786939 0.454899 H\n0.520324 0.213061 0.545101 H\n0.213061 0.520324 0.045101 H\n0.786939 0.479676 0.954899 H\n0.539157 0.576453 0.112659 H\n0.460843 0.423547 0.887341 H\n0.423547 0.460843 0.387341 H\n0.576453 0.539157 0.612659 H\n0.624571 0.946702 0.336149 H\n0.375429 0.053298 0.663851 H\n0.053298 0.375429 0.163851 H\n0.946702 0.624571 0.836149 H\n0.301643 0.887677 0.279256 H\n0.698357 0.112323 0.720744 H\n0.112323 0.698357 0.220744 H\n0.887677 0.301643 0.779256 H\n0.365635 0.788937 0.204444 H\n0.634365 0.211063 0.795556 H\n0.211063 0.634365 0.295556 H\n0.788937 0.365635 0.704444 H\n0.272128 0.823161 0.068389 H\n0.727872 0.176839 0.931611 H\n0.176839 0.727872 0.431610 H\n0.823161 0.272128 0.568389 H\n0.352109 0.092976 0.404011 C\n0.647891 0.907024 0.595989 C\n0.907024 0.647891 0.095989 C\n0.092976 0.352109 0.904011 C\n0.811653 0.130762 0.151489 C\n0.188347 0.869238 0.848511 C\n0.869238 0.188347 0.348511 C\n0.130762 0.811653 0.651489 C\n0.764001 0.791953 0.084875 C\n0.235999 0.208047 0.915125 C\n0.208047 0.235999 0.415125 C\n0.791953 0.764001 0.584875 C\n0.952052 0.980496 0.153863 C\n0.047948 0.019504 0.846137 C\n0.019504 0.047948 0.346137 C\n0.980496 0.952052 0.653863 C\n0.466160 0.112223 0.090566 O\n0.533840 0.887777 0.909434 O\n0.887777 0.533840 0.409434 O\n0.112223 0.466160 0.590566 O\n0.723381 0.861021 0.335894 O\n0.276619 0.138979 0.664106 O\n0.138979 0.276619 0.164106 O\n0.861021 0.723381 0.835894 O\n0.770924 0.881392 0.018288 O\n0.229076 0.118608 0.981712 O\n0.118608 0.229076 0.481712 O\n0.881392 0.770924 0.518288 O\n0.446512 0.090588 0.342195 O\n0.553488 0.909412 0.657805 O\n0.909412 0.553488 0.157805 O\n0.090588 0.446512 0.842195 O\n0.652450 0.814964 0.138051 O\n0.347550 0.185036 0.861949 O\n0.185036 0.347550 0.361949 O\n0.814964 0.652450 0.638051 O\n0.321560 0.482278 0.050516 O\n0.678440 0.517722 0.949484 O\n0.517722 0.678440 0.449484 O\n0.482278 0.321560 0.550516 O\n0.693213 0.138821 0.194796 O\n0.306787 0.861179 0.805204 O\n0.861179 0.306787 0.305204 O\n0.138821 0.693213 0.694796 O\n0.386262 0.797844 0.260116 O\n0.613738 0.202156 0.739884 O\n0.202156 0.613738 0.239884 O\n0.797844 0.386262 0.760116 O\n0.504718 0.416327 0.343677 O\n0.495282 0.583673 0.656323 O\n0.583673 0.495282 0.156323 O\n0.416327 0.504718 0.843677 O\n0.636776 0.015639 0.537926 O\n0.363224 0.984361 0.462074 O\n0.984361 0.363224 0.962074 O\n0.015639 0.636776 0.037926 O\n0.759481 0.169051 0.397875 O\n0.240519 0.830949 0.602125 O\n0.830949 0.240519 0.102125 O\n0.169051 0.759481 0.897875 O\n0.129810 0.053468 0.297693 O\n0.870190 0.946532 0.702307 O\n0.946532 0.870190 0.202307 O\n0.053468 0.129810 0.797693 O\n0.066795 0.981758 0.103338 O\n0.933205 0.018242 0.896662 O\n0.018242 0.933205 0.396662 O\n0.981758 0.066795 0.603338 O\n0.374656 0.750291 0.055172 O\n0.625344 0.249709 0.944828 O\n0.249709 0.625344 0.444828 O\n0.750291 0.374656 0.555172 O\n",
"nsites": 128,
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"elements": [
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"H",
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],
"chemical_system": "Ba-C-Cu-H-O",
"density": 2.3081042101214795,
"density_atomic": 0.09170904175228799,
"volume": 1395.718432493671,
"volume_molar": 6.566572548283941,
"formula_full": "Ba4 Cu4 H48 C16 O56",
"formula_reduced": "BaCuH12(C2O7)2",
"formula_anonymous": "ABC4D12E14",
"energy": -801.32118463,
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"band_gap": 0.0036,
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"updated_at": "2021-11-28T01:35:54.622000Z",
"spacegroup": 15
},
{
"id": "mp-1194401",
"created_at": "2022-09-04T14:42:38.822124Z",
"structure_string": "Sr10 Sn4 As12\n1.0\n4.325854 0.000000 0.000000\n0.000000 12.599344 0.000000\n0.000000 0.000000 14.249651\nSr Sn As\n10 4 12\ndirect\n0.000000 0.621379 0.257210 Sr\n0.000000 0.378621 0.742790 Sr\n0.000000 0.121379 0.242790 Sr\n0.000000 0.878621 0.757210 Sr\n0.000000 0.869255 0.433252 Sr\n0.000000 0.130745 0.566748 Sr\n0.000000 0.369255 0.066748 Sr\n0.000000 0.630745 0.933252 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.786084 0.104527 Sn\n0.500000 0.213916 0.895473 Sn\n0.500000 0.286084 0.395473 Sn\n0.500000 0.713916 0.604527 Sn\n0.500000 0.575914 0.102165 As\n0.500000 0.424086 0.897835 As\n0.500000 0.075914 0.397835 As\n0.500000 0.924086 0.602165 As\n0.500000 0.670325 0.421356 As\n0.500000 0.329675 0.578644 As\n0.500000 0.170325 0.078644 As\n0.500000 0.829675 0.921356 As\n0.000000 0.869079 0.195861 As\n0.000000 0.130921 0.804139 As\n0.000000 0.369079 0.304139 As\n0.000000 0.630921 0.695861 As\n",
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"elements": [
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"density": 4.810904585008902,
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"volume": 776.6476260968067,
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"formula_full": "Sr10 Sn4 As12",
"formula_reduced": "Sr5(SnAs3)2",
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},
{
"id": "mp-672972",
"created_at": "2022-09-04T14:42:38.240652Z",
"structure_string": "Sn4 P12 O36\n1.0\n9.483057 0.000000 0.000000\n-2.758104 9.821865 0.000000\n-3.542453 -4.580342 8.860415\nSn P O\n4 12 36\ndirect\n0.235431 0.737241 0.271052 Sn\n0.764569 0.262759 0.728948 Sn\n0.698461 0.862115 0.808281 Sn\n0.301539 0.137885 0.191719 Sn\n0.619606 0.976511 0.373226 P\n0.849759 0.491191 0.107192 P\n0.150241 0.508809 0.892808 P\n0.795642 0.037805 0.191170 P\n0.684269 0.444051 0.298713 P\n0.578932 0.684239 0.401367 P\n0.315731 0.555949 0.701287 P\n0.204358 0.962195 0.808830 P\n0.380394 0.023489 0.626774 P\n0.421068 0.315761 0.598633 P\n0.902294 0.786071 0.099154 P\n0.097706 0.213929 0.900846 P\n0.390723 0.427881 0.720752 O\n0.168190 0.493414 0.558281 O\n0.345259 0.307126 0.447865 O\n0.391558 0.642480 0.333525 O\n0.068404 0.813690 0.692150 O\n0.727956 0.129702 0.513822 O\n0.433318 0.928013 0.317751 O\n0.196020 0.370867 0.902839 O\n0.702216 0.999209 0.028285 O\n0.332268 0.152841 0.598364 O\n0.566682 0.071987 0.682249 O\n0.850457 0.769301 0.942493 O\n0.810846 0.380866 0.951832 O\n0.465970 0.702767 0.763500 O\n0.647184 0.983888 0.238677 O\n0.831810 0.506586 0.441719 O\n0.654741 0.692874 0.552135 O\n0.189154 0.619134 0.048168 O\n0.970089 0.440605 0.772972 O\n0.149543 0.230699 0.057507 O\n0.931596 0.186310 0.307850 O\n0.148903 0.103357 0.803745 O\n0.851097 0.896643 0.196255 O\n0.029911 0.559395 0.227028 O\n0.608442 0.357520 0.666475 O\n0.352816 0.016112 0.761323 O\n0.609277 0.572119 0.279248 O\n0.911626 0.163961 0.809409 O\n0.272044 0.870298 0.486178 O\n0.297784 0.000791 0.971715 O\n0.534030 0.297233 0.236500 O\n0.803980 0.629133 0.097161 O\n0.275208 0.589225 0.847996 O\n0.667732 0.847159 0.401636 O\n0.088374 0.836039 0.190591 O\n0.724792 0.410775 0.152004 O\n",
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],
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"volume": 825.2706216238035,
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"formula_full": "Sn4 P12 O36",
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"spacegroup": 2
}
]
}