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{
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{
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"structure_string": "Ba2 Cu2 O4\n1.0\n2.010403 -8.323052 0.000000\n2.010403 8.323052 0.000000\n0.000000 0.000000 4.095711\nBa Cu O\n2 2 4\ndirect\n0.663623 0.336377 0.250000 Ba\n0.336377 0.663623 0.750000 Ba\n0.938426 0.061574 0.250000 Cu\n0.061574 0.938426 0.750000 Cu\n0.175694 0.824306 0.750000 O\n0.051814 0.948186 0.250000 O\n0.824306 0.175694 0.250000 O\n0.948186 0.051814 0.750000 O\n",
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"structure_string": "Ba4 Cu4 O8\n1.0\n3.702762 0.000000 0.000000\n0.000000 6.061117 0.000000\n0.000000 0.000000 11.910431\nBa Cu O\n4 4 8\ndirect\n0.500000 0.730976 0.642717 Ba\n0.500000 0.269024 0.357283 Ba\n0.500000 0.230976 0.857283 Ba\n0.500000 0.769024 0.142717 Ba\n0.000000 0.733395 0.873698 Cu\n0.000000 0.266605 0.126302 Cu\n0.000000 0.233395 0.626302 Cu\n0.000000 0.766605 0.373698 Cu\n0.500000 0.738900 0.414527 O\n0.500000 0.761100 0.914527 O\n0.000000 0.008384 0.260466 O\n0.000000 0.991616 0.739534 O\n0.500000 0.261100 0.585473 O\n0.500000 0.238900 0.085473 O\n0.000000 0.508384 0.239534 O\n0.000000 0.491616 0.760466 O\n",
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{
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"structure_string": "Ba4 Cu4 O8\n1.0\n6.061027 0.000000 0.033109\n0.000000 11.910431 0.000000\n-0.020803 0.000000 3.702704\nBa Cu O\n4 4 8\ndirect\n0.981441 0.892990 0.501041 Ba\n0.519488 0.607555 0.497151 Ba\n0.480512 0.107555 0.502849 Ba\n0.018559 0.392990 0.498959 Ba\n0.983860 0.123971 0.005680 Cu\n0.514513 0.376855 0.002729 Cu\n0.485487 0.876855 0.997271 Cu\n0.016140 0.623971 0.994320 Cu\n0.989364 0.664800 0.494293 O\n0.010636 0.164800 0.505707 O\n0.258849 0.510738 0.997286 O\n0.241587 0.989463 0.001582 O\n0.511147 0.835629 0.497375 O\n0.488853 0.335629 0.502625 O\n0.758413 0.489463 0.998418 O\n0.741151 0.010738 0.002714 O\n",
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{
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{
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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,
"nelements": 5,
"elements": [
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"Cu",
"H",
"C",
"O"
],
"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",
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"energy_uncorrected": -762.84918463,
"band_gap": 0.0036,
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"total_magnetization": 0.0150805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.622000Z",
"spacegroup": 15
},
{
"id": "mp-1227964",
"created_at": "2022-09-04T14:48:00.252728Z",
"structure_string": "Ba1 Cu1 Ge1\n1.0\n2.135660 -3.699072 0.000000\n2.135660 3.699072 0.000000\n0.000000 0.000000 5.013808\nBa Cu Ge\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.500000 Cu\n0.000000 0.000000 0.500000 Ge\n",
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],
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"volume": 79.21776637352929,
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"formula_full": "Ba1 Cu1 Ge1",
"formula_reduced": "BaCuGe",
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"updated_at": "2021-11-28T01:38:31.004000Z",
"spacegroup": 187
},
{
"id": "mp-12268",
"created_at": "2022-09-04T14:43:09.700641Z",
"structure_string": "Ba2 Cu2 F8\n1.0\n2.184315 -7.240760 0.000000\n2.184315 7.240760 0.000000\n0.000000 0.000000 5.761123\nBa Cu F\n2 2 8\ndirect\n0.141843 0.858157 0.497430 Ba\n0.858157 0.141843 0.997430 Ba\n0.410155 0.589845 0.530724 Cu\n0.589845 0.410155 0.030724 Cu\n0.921409 0.078591 0.534045 F\n0.078591 0.921409 0.034045 F\n0.329720 0.670280 0.255532 F\n0.670280 0.329720 0.755532 F\n0.522632 0.477368 0.338400 F\n0.477368 0.522632 0.838400 F\n0.698192 0.301808 0.236969 F\n0.301808 0.698192 0.736969 F\n",
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"formula_full": "Ba2 Cu2 F8",
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}
]
}