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{
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{
"id": "mp-1204961",
"created_at": "2022-09-04T14:40:02.068652Z",
"structure_string": "Co4 Hg4 N24 Cl20\n1.0\n8.539880 0.000000 0.000000\n0.000000 9.325978 0.000000\n0.000000 0.000000 19.252965\nCo Hg N Cl\n4 4 24 20\ndirect\n0.171429 0.750000 0.351552 Co\n0.328571 0.750000 0.851552 Co\n0.828571 0.250000 0.648448 Co\n0.671429 0.250000 0.148448 Co\n0.852136 0.750000 0.178927 Hg\n0.647864 0.750000 0.678927 Hg\n0.147864 0.250000 0.821073 Hg\n0.352136 0.250000 0.321073 Hg\n0.119628 0.750000 0.267047 N\n0.380372 0.750000 0.767047 N\n0.880372 0.250000 0.732953 N\n0.619628 0.250000 0.232953 N\n0.768933 0.582271 0.395675 N\n0.731067 0.917729 0.895675 N\n0.231067 0.082271 0.604325 N\n0.268933 0.417729 0.104325 N\n0.231067 0.417729 0.604325 N\n0.268933 0.082271 0.104325 N\n0.768933 0.917729 0.395675 N\n0.731067 0.582271 0.895675 N\n0.681569 0.562129 0.353832 N\n0.818431 0.937871 0.853832 N\n0.318431 0.062129 0.646168 N\n0.181569 0.437871 0.146168 N\n0.318431 0.437871 0.646168 N\n0.181569 0.062129 0.146168 N\n0.681569 0.937871 0.353832 N\n0.818431 0.562129 0.853832 N\n0.188598 0.750000 0.446195 N\n0.311402 0.750000 0.946195 N\n0.811402 0.250000 0.553805 N\n0.688598 0.250000 0.053805 N\n0.130994 0.750000 0.985712 Cl\n0.369006 0.750000 0.485712 Cl\n0.869006 0.250000 0.014288 Cl\n0.630994 0.250000 0.514288 Cl\n0.767965 0.475936 0.154111 Cl\n0.732035 0.024064 0.654111 Cl\n0.232035 0.975936 0.845889 Cl\n0.267965 0.524064 0.345889 Cl\n0.232035 0.524064 0.845889 Cl\n0.267965 0.975936 0.345889 Cl\n0.767965 0.024064 0.154111 Cl\n0.732035 0.475936 0.654111 Cl\n0.457974 0.750000 0.005600 Cl\n0.042026 0.750000 0.505600 Cl\n0.542026 0.250000 0.994400 Cl\n0.957974 0.250000 0.494400 Cl\n0.255219 0.750000 0.204018 Cl\n0.244781 0.750000 0.704018 Cl\n0.744781 0.250000 0.795982 Cl\n0.755219 0.250000 0.295982 Cl\n",
"nsites": 52,
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"elements": [
"Co",
"Hg",
"N",
"Cl"
],
"chemical_system": "Cl-Co-Hg-N",
"density": 2.256108419052477,
"density_atomic": 0.033912481319812476,
"volume": 1533.3587510041727,
"volume_molar": 17.75788891177869,
"formula_full": "Co4 Hg4 N24 Cl20",
"formula_reduced": "CoHgN6Cl5",
"formula_anonymous": "ABC5D6",
"energy": -266.58203685,
"energy_per_atom": -5.126577631730769,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:47.230000Z",
"spacegroup": 62
},
{
"id": "mp-1197380",
"created_at": "2022-09-04T14:43:22.353129Z",
"structure_string": "Co4 Hg4 H72 Br16 N24 Cl4\n1.0\n8.070594 0.000000 0.000000\n0.000000 12.294108 0.000000\n0.000000 6.958818 16.240615\nCo Hg H Br N Cl\n4 4 72 16 24 4\ndirect\n0.244773 0.738884 0.506604 Co\n0.744773 0.261116 0.993396 Co\n0.755227 0.261116 0.493396 Co\n0.255227 0.738884 0.006604 Co\n0.752005 0.790932 0.252565 Hg\n0.252005 0.209068 0.247435 Hg\n0.247995 0.209068 0.747435 Hg\n0.747995 0.790932 0.752565 Hg\n0.174117 0.812587 0.620252 H\n0.674117 0.187413 0.879748 H\n0.825883 0.187413 0.379748 H\n0.325883 0.812587 0.120252 H\n0.274161 0.917951 0.544251 H\n0.774161 0.082049 0.955749 H\n0.725839 0.082049 0.455749 H\n0.225839 0.917951 0.044251 H\n0.375740 0.805278 0.613816 H\n0.875740 0.194722 0.886184 H\n0.624260 0.194722 0.386184 H\n0.124260 0.805278 0.113816 H\n0.382996 0.536277 0.575420 H\n0.882996 0.463723 0.924580 H\n0.617004 0.463723 0.424580 H\n0.117004 0.536277 0.075420 H\n0.418675 0.611991 0.633097 H\n0.918675 0.388009 0.866903 H\n0.581325 0.388009 0.366903 H\n0.081325 0.611991 0.133097 H\n0.528834 0.637972 0.548771 H\n0.028834 0.362028 0.951229 H\n0.471166 0.362028 0.451229 H\n0.971166 0.637972 0.048771 H\n0.965111 0.847844 0.469894 H\n0.465111 0.152156 0.030106 H\n0.034889 0.152156 0.530106 H\n0.534889 0.847844 0.969894 H\n0.052179 0.852788 0.384234 H\n0.552179 0.147212 0.115766 H\n0.947821 0.147212 0.615766 H\n0.447821 0.852788 0.884234 H\n0.116926 0.941923 0.427055 H\n0.616926 0.058077 0.072945 H\n0.883074 0.058077 0.572945 H\n0.383074 0.941923 0.927055 H\n0.405791 0.926325 0.421359 H\n0.905791 0.073675 0.078641 H\n0.594209 0.073675 0.578641 H\n0.094209 0.926325 0.921359 H\n0.428410 0.832303 0.377335 H\n0.928410 0.167697 0.122665 H\n0.571590 0.167697 0.622665 H\n0.071590 0.832303 0.877335 H\n0.539655 0.816646 0.458693 H\n0.039655 0.183354 0.041307 H\n0.460345 0.183354 0.541307 H\n0.960345 0.816646 0.958693 H\n0.052943 0.651673 0.633036 H\n0.552943 0.348327 0.866964 H\n0.947057 0.348327 0.366964 H\n0.447057 0.651673 0.133036 H\n0.091127 0.550062 0.596887 H\n0.591127 0.449938 0.903113 H\n0.908873 0.449938 0.403113 H\n0.408873 0.550062 0.096887 H\n0.954175 0.653325 0.549688 H\n0.454175 0.346675 0.950312 H\n0.045825 0.346675 0.450312 H\n0.545825 0.653325 0.049688 H\n0.263094 0.696825 0.375257 H\n0.763094 0.303175 0.124743 H\n0.736906 0.303175 0.624743 H\n0.236906 0.696825 0.875257 H\n0.091115 0.641124 0.425717 H\n0.591115 0.358876 0.074283 H\n0.908885 0.358876 0.574283 H\n0.408885 0.641124 0.925717 H\n0.266400 0.570452 0.456968 H\n0.766400 0.429548 0.043032 H\n0.733600 0.429548 0.543032 H\n0.233600 0.570452 0.956968 H\n0.759084 0.882874 0.064703 Br\n0.259084 0.117126 0.435297 Br\n0.240916 0.117126 0.935297 Br\n0.740916 0.882874 0.564703 Br\n0.755802 0.988100 0.273596 Br\n0.255802 0.011900 0.226404 Br\n0.244198 0.011900 0.726404 Br\n0.744198 0.988100 0.773596 Br\n0.463775 0.680450 0.264534 Br\n0.963775 0.319550 0.235466 Br\n0.536225 0.319550 0.735466 Br\n0.036225 0.680450 0.764534 Br\n0.002417 0.649420 0.261512 Br\n0.502417 0.350580 0.238488 Br\n0.997583 0.350580 0.738488 Br\n0.497583 0.649420 0.761512 Br\n0.269668 0.827648 0.578657 N\n0.769668 0.172352 0.921343 N\n0.730332 0.172352 0.421343 N\n0.230332 0.827648 0.078657 N\n0.410441 0.619713 0.572917 N\n0.910441 0.380287 0.927083 N\n0.589559 0.380287 0.427083 N\n0.089559 0.619713 0.072917 N\n0.077449 0.856355 0.440117 N\n0.577449 0.143645 0.059883 N\n0.922551 0.143645 0.559883 N\n0.422551 0.856355 0.940117 N\n0.422813 0.837837 0.433757 N\n0.922813 0.162163 0.066243 N\n0.577187 0.162163 0.566243 N\n0.077187 0.837837 0.933757 N\n0.068243 0.639195 0.578928 N\n0.568243 0.360805 0.921072 N\n0.931757 0.360805 0.421072 N\n0.431757 0.639195 0.078928 N\n0.215013 0.654271 0.433577 N\n0.715013 0.345729 0.066423 N\n0.784987 0.345729 0.566423 N\n0.284987 0.654271 0.933577 N\n0.754107 0.631390 0.457705 Cl\n0.254107 0.368610 0.042295 Cl\n0.245893 0.368610 0.542295 Cl\n0.745893 0.631390 0.957705 Cl\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Co",
"Hg",
"H",
"Br",
"N",
"Cl"
],
"chemical_system": "Br-Cl-Co-H-Hg-N",
"density": 2.9545213580333214,
"density_atomic": 0.07695142913539148,
"volume": 1611.4060699487381,
"volume_molar": 7.8258985280239575,
"formula_full": "Co4 Hg4 H72 Br16 N24 Cl4",
"formula_reduced": "CoHgH18Br4N6Cl",
"formula_anonymous": "ABCD4E6F18",
"energy": -587.45718864,
"energy_per_atom": -4.737557972903226,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 2.2194,
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"updated_at": "2021-11-28T01:36:16.712000Z",
"spacegroup": 14
},
{
"id": "mp-754069",
"created_at": "2022-09-04T14:41:54.212677Z",
"structure_string": "Co4 Hg2 O8\n1.0\n0.000000 4.383726 4.383726\n4.383726 0.000000 4.383726\n4.383726 4.383726 0.000000\nCo Hg O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Co\n0.625000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Hg\n0.809615 0.396795 0.396795 O\n0.853205 0.440385 0.853205 O\n0.853205 0.853205 0.440385 O\n0.396795 0.809615 0.396795 O\n0.396795 0.396795 0.396795 O\n0.440385 0.853205 0.853205 O\n0.853205 0.853205 0.853205 O\n0.396795 0.396795 0.809615 O\n",
"nsites": 14,
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"elements": [
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"Hg",
"O"
],
"chemical_system": "Co-Hg-O",
"density": 7.538728274537547,
"density_atomic": 0.08309364999811412,
"volume": 168.484595397094,
"volume_molar": 7.247413924092489,
"formula_full": "Co4 Hg2 O8",
"formula_reduced": "Co2HgO4",
"formula_anonymous": "AB2C4",
"energy": -82.99323663,
"energy_per_atom": -5.928088330714286,
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"updated_at": "2021-11-28T01:35:40.907000Z",
"spacegroup": 227
},
{
"id": "mp-23967",
"created_at": "2022-09-04T14:40:06.536952Z",
"structure_string": "Co4 H8 Se4 O20\n1.0\n3.960340 4.993002 -3.168857\n-6.397437 5.074306 0.000000\n0.048099 0.060641 7.698325\nCo H Se O\n4 8 4 20\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.330923 0.700998 0.202268 H\n0.830923 0.200998 0.202268 H\n0.669077 0.200998 0.297732 H\n0.169077 0.700998 0.297732 H\n0.669077 0.299002 0.797732 H\n0.169077 0.799002 0.797732 H\n0.330923 0.799002 0.702268 H\n0.830923 0.299002 0.702268 H\n0.750000 0.835116 0.750000 Se\n0.250000 0.335116 0.750000 Se\n0.250000 0.164884 0.250000 Se\n0.750000 0.664884 0.250000 Se\n0.250000 0.871298 0.750000 O\n0.750000 0.371298 0.750000 O\n0.750000 0.128702 0.250000 O\n0.250000 0.628702 0.250000 O\n0.765334 0.952268 0.579213 O\n0.265334 0.452268 0.579213 O\n0.734666 0.952268 0.920787 O\n0.234666 0.452268 0.920787 O\n0.234666 0.047732 0.420787 O\n0.734666 0.547732 0.420787 O\n0.265334 0.047732 0.079213 O\n0.765334 0.547732 0.079213 O\n0.467407 0.218183 0.850068 O\n0.967407 0.718183 0.850068 O\n0.532593 0.718183 0.649932 O\n0.032593 0.218183 0.649932 O\n0.532593 0.781817 0.149932 O\n0.032593 0.281817 0.149932 O\n0.467407 0.281817 0.350068 O\n0.967407 0.781817 0.350068 O\n",
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"density_atomic": 0.08941628416250838,
"volume": 402.6112283370253,
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"formula_full": "Co4 H8 Se4 O20",
"formula_reduced": "CoH2SeO5",
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"energy": -214.15848946,
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"updated_at": "2021-11-28T01:34:45.973000Z",
"spacegroup": 15
},
{
"id": "mp-505469",
"created_at": "2022-09-04T14:40:35.231782Z",
"structure_string": "Co4 H8 Se4 O16\n1.0\n4.883726 0.032656 0.000104\n-0.240756 5.720155 0.000559\n0.001284 0.000743 13.503966\nCo H Se O\n4 8 4 16\ndirect\n0.179966 0.883647 0.233479 Co\n0.820040 0.116351 0.766519 Co\n0.320103 0.616421 0.733465 Co\n0.679894 0.383573 0.266535 Co\n0.771869 0.712878 0.629480 H\n0.728143 0.787182 0.129594 H\n0.228147 0.287102 0.370532 H\n0.271871 0.212822 0.870414 H\n0.667316 0.451373 0.610853 H\n0.832928 0.048564 0.110797 H\n0.332665 0.548623 0.389146 H\n0.167115 0.951430 0.889197 H\n0.236635 0.113292 0.605502 Se\n0.263497 0.386862 0.105509 Se\n0.763335 0.886693 0.394497 Se\n0.736512 0.613144 0.894490 Se\n0.095908 0.333221 0.679612 O\n0.404344 0.166859 0.179548 O\n0.904041 0.666796 0.320369 O\n0.595674 0.833157 0.820457 O\n0.589319 0.381922 0.823623 O\n0.910791 0.118043 0.323715 O\n0.410664 0.618093 0.176375 O\n0.089211 0.881970 0.676296 O\n0.075841 0.625924 0.866387 O\n0.424016 0.874211 0.366384 O\n0.924168 0.374050 0.133612 O\n0.575959 0.125805 0.633609 O\n0.606913 0.614190 0.613767 O\n0.893179 0.885714 0.113788 O\n0.393092 0.385814 0.386238 O\n0.106842 0.114275 0.886215 O\n",
"nsites": 32,
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"elements": [
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"H",
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"O"
],
"chemical_system": "Co-H-O-Se",
"density": 3.5892020131756412,
"density_atomic": 0.08480224493637065,
"volume": 377.34850090360743,
"volume_molar": 7.101393087551598,
"formula_full": "Co4 H8 Se4 O16",
"formula_reduced": "CoH2SeO4",
"formula_anonymous": "ABC2D4",
"energy": -190.03660791,
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"total_magnetization": 8e-06,
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"updated_at": "2021-11-28T01:35:01.929000Z",
"spacegroup": 14
},
{
"id": "mp-757297",
"created_at": "2022-09-04T14:39:10.356315Z",
"structure_string": "Co4 H8 Se4 O16\n1.0\n0.000592 4.858436 0.000432\n-2.639237 0.000316 13.656505\n5.732450 0.000520 0.022185\nCo H Se O\n4 8 4 16\ndirect\n0.319232 0.733465 0.493991 Co\n0.680769 0.266535 0.506008 Co\n0.819224 0.766503 0.006040 Co\n0.180776 0.233497 0.993960 Co\n0.267140 0.867916 0.157267 H\n0.767322 0.632113 0.342708 H\n0.232679 0.367886 0.657290 H\n0.732860 0.132084 0.842734 H\n0.812340 0.116568 0.099657 H\n0.312251 0.383412 0.400348 H\n0.687750 0.616588 0.599651 H\n0.187662 0.883431 0.900342 H\n0.764522 0.393188 0.061898 Se\n0.735396 0.893163 0.561977 Se\n0.264603 0.106838 0.438025 Se\n0.235478 0.606812 0.938102 Se\n0.110557 0.882225 0.058984 O\n0.610722 0.617790 0.441022 O\n0.389279 0.382208 0.558981 O\n0.889443 0.117774 0.941015 O\n0.088515 0.678042 0.197593 O\n0.588472 0.821946 0.302415 O\n0.411527 0.178055 0.697588 O\n0.911485 0.321958 0.802407 O\n0.425414 0.364225 0.057779 O\n0.074535 0.864193 0.557739 O\n0.925462 0.135808 0.442260 O\n0.574587 0.635775 0.942221 O\n0.910396 0.322158 0.253936 O\n0.410455 0.177871 0.246032 O\n0.589544 0.822129 0.753968 O\n0.089605 0.677842 0.746063 O\n",
"nsites": 32,
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"elements": [
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"Se",
"O"
],
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"density": 3.558275007106067,
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"volume": 380.628252849279,
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"formula_full": "Co4 H8 Se4 O16",
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"formula_anonymous": "ABC2D4",
"energy": -190.02292125,
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"total_magnetization": 2.8e-06,
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"updated_at": "2021-11-28T01:34:35.525000Z",
"spacegroup": 14
},
{
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"band_gap": 0.9439,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0012697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.977000Z",
"spacegroup": 19
}
]
}