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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=54",
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"results": [
{
"id": "mp-729906",
"created_at": "2022-09-04T14:41:49.438069Z",
"structure_string": "Pu2 Co2 H48 C8 N12 O26\n1.0\n8.127976 0.031504 -1.567335\n-2.969721 7.826340 -1.782052\n0.040280 -0.035009 14.608605\nPu Co H C N O\n2 2 48 8 12 26\ndirect\n0.640233 0.487776 0.635487 Pu\n0.359767 0.512224 0.364513 Pu\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.305019 0.925027 0.861900 H\n0.694981 0.074973 0.138100 H\n0.281719 0.947146 0.970744 H\n0.718281 0.052854 0.029256 H\n0.152905 0.763504 0.028287 H\n0.847095 0.236496 0.971713 H\n0.213880 0.933969 0.112327 H\n0.786120 0.066031 0.887673 H\n0.863906 0.865482 0.771121 H\n0.136094 0.134518 0.228879 H\n0.040348 0.968644 0.852554 H\n0.959652 0.031356 0.147446 H\n0.909139 0.707642 0.526605 H\n0.090861 0.292358 0.473395 H\n0.803256 0.693754 0.416309 H\n0.196744 0.306246 0.583691 H\n0.010252 0.703073 0.436621 H\n0.989748 0.296927 0.563379 H\n0.676811 0.925360 0.491201 H\n0.323189 0.074640 0.508799 H\n0.781624 0.908600 0.594374 H\n0.218376 0.091400 0.405626 H\n0.789916 0.101818 0.582206 H\n0.210084 0.898182 0.417794 H\n0.746687 0.891118 0.349889 H\n0.253313 0.108882 0.650111 H\n0.850687 0.091613 0.361136 H\n0.149313 0.908387 0.638864 H\n0.929716 0.942472 0.315295 H\n0.070284 0.057528 0.684705 H\n0.217161 0.389097 0.050396 H\n0.782839 0.610903 0.949604 H\n0.169168 0.386325 0.934190 H\n0.830832 0.613675 0.065810 H\n0.235594 0.235672 0.966603 H\n0.764406 0.764328 0.033397 H\n0.486424 0.780774 0.979467 H\n0.513576 0.219226 0.020533 H\n0.470074 0.659676 0.870824 H\n0.529926 0.340324 0.129176 H\n0.296879 0.627006 0.915823 H\n0.703121 0.372994 0.084177 H\n0.575161 0.406004 0.841065 H\n0.424839 0.593996 0.158935 H\n0.482835 0.235081 0.874070 H\n0.517165 0.764919 0.125930 H\n0.359631 0.334594 0.825022 H\n0.640369 0.665406 0.174978 H\n0.980710 0.402089 0.746167 C\n0.019290 0.597911 0.253833 C\n0.939065 0.513760 0.831171 C\n0.060935 0.486240 0.168829 C\n0.406977 0.728203 0.707001 C\n0.593023 0.271797 0.292999 C\n0.368482 0.702165 0.595117 C\n0.631518 0.297835 0.404883 C\n0.923522 0.748107 0.466220 N\n0.076478 0.251893 0.533780 N\n0.788541 0.983393 0.547754 N\n0.211459 0.016607 0.452246 N\n0.870441 0.980765 0.367140 N\n0.129559 0.019235 0.632860 N\n0.253229 0.363198 0.986604 N\n0.746771 0.636802 0.013396 N\n0.431386 0.658411 0.934163 N\n0.568614 0.341589 0.065837 N\n0.477455 0.352010 0.871127 N\n0.522545 0.647990 0.128873 N\n0.468869 0.287990 0.630711 O\n0.531131 0.712010 0.369289 O\n0.808648 0.691922 0.642102 O\n0.191352 0.308078 0.357898 O\n0.869697 0.362408 0.662801 O\n0.130303 0.637592 0.337199 O\n0.791548 0.536696 0.811072 O\n0.208452 0.463304 0.188928 O\n0.111298 0.358058 0.763049 O\n0.888702 0.641942 0.236951 O\n0.048651 0.571493 0.912940 O\n0.951349 0.428507 0.087060 O\n0.509267 0.654960 0.741504 O\n0.490733 0.345040 0.258496 O\n0.420469 0.587156 0.548597 O\n0.579531 0.412844 0.451403 O\n0.335210 0.815094 0.752955 O\n0.664790 0.184906 0.247045 O\n0.292662 0.785180 0.556148 O\n0.707338 0.214820 0.443852 O\n0.280716 0.999631 0.915589 O\n0.719284 0.000369 0.084411 O\n0.256915 0.863778 0.066671 O\n0.743085 0.136222 0.933329 O\n0.927794 0.976041 0.820195 O\n0.072206 0.023959 0.179805 O\n",
"nsites": 98,
"nelements": 6,
"elements": [
"Pu",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-Pu",
"density": 2.381384252420824,
"density_atomic": 0.10532248625260432,
"volume": 930.4755659200624,
"volume_molar": 5.717811052766606,
"formula_full": "Pu2 Co2 H48 C8 N12 O26",
"formula_reduced": "PuCoH24C4N6O13",
"formula_anonymous": "ABC4D6E13F24",
"energy": -617.0787185500001,
"energy_per_atom": -6.296721617857144,
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"energy_uncorrected": -591.60871855,
"band_gap": 0.8905000000000001,
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"total_magnetization": 6.0003204,
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"updated_at": "2021-11-28T01:35:25.326000Z",
"spacegroup": 2
},
{
"id": "mp-1201732",
"created_at": "2022-09-04T14:48:07.326886Z",
"structure_string": "Pr2 Fe2 H16 C12 N12 O8\n1.0\n3.932854 -6.881385 0.000000\n3.932854 6.881385 0.000000\n0.000000 0.000000 14.413955\nPr Fe H C N O\n2 2 16 12 12 8\ndirect\n0.823969 0.176031 0.250000 Pr\n0.176031 0.823969 0.750000 Pr\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.187919 0.812081 0.046065 H\n0.812081 0.187919 0.953935 H\n0.187919 0.812081 0.453935 H\n0.812081 0.187919 0.546065 H\n0.087603 0.912397 0.095748 H\n0.912397 0.087603 0.904252 H\n0.087603 0.912397 0.404252 H\n0.912397 0.087603 0.595748 H\n0.376570 0.977698 0.195086 H\n0.977698 0.376570 0.804914 H\n0.376570 0.977698 0.304914 H\n0.977698 0.376570 0.695086 H\n0.623430 0.022302 0.804914 H\n0.022302 0.623430 0.195086 H\n0.623430 0.022302 0.695086 H\n0.022302 0.623430 0.304914 H\n0.350972 0.256389 0.905416 C\n0.256389 0.350972 0.094584 C\n0.350972 0.256389 0.594584 C\n0.256389 0.350972 0.405416 C\n0.649028 0.743611 0.094584 C\n0.743611 0.649028 0.905416 C\n0.649028 0.743611 0.405416 C\n0.743611 0.649028 0.594584 C\n0.644283 0.355717 0.060546 C\n0.355717 0.644283 0.939454 C\n0.644283 0.355717 0.439454 C\n0.355717 0.644283 0.560546 C\n0.724640 0.881670 0.142563 N\n0.881670 0.724640 0.857437 N\n0.724640 0.881670 0.357437 N\n0.881670 0.724640 0.642563 N\n0.275360 0.118330 0.857437 N\n0.118330 0.275360 0.142563 N\n0.275360 0.118330 0.642563 N\n0.118330 0.275360 0.357437 N\n0.719451 0.280549 0.098769 N\n0.280549 0.719451 0.901231 N\n0.719451 0.280549 0.401231 N\n0.280549 0.719451 0.598769 N\n0.157527 0.842473 0.107526 O\n0.842473 0.157527 0.892474 O\n0.157527 0.842473 0.392474 O\n0.842473 0.157527 0.607526 O\n0.462036 0.027184 0.250000 O\n0.027184 0.462036 0.750000 O\n0.537964 0.972816 0.750000 O\n0.972816 0.537964 0.250000 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Pr",
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O-Pr",
"density": 1.808787538256424,
"density_atomic": 0.06665097476675047,
"volume": 780.1836384535629,
"volume_molar": 9.035337864262125,
"formula_full": "Pr2 Fe2 H16 C12 N12 O8",
"formula_reduced": "PrFeH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -360.138058,
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"energy_uncorrected": -345.798058,
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"updated_at": "2021-11-28T01:38:28.967000Z",
"spacegroup": 63
},
{
"id": "mp-721011",
"created_at": "2022-09-04T14:41:02.792515Z",
"structure_string": "Pr20 Al1 Si19 N33 Cl2 O19\n1.0\n11.712608 0.000000 0.000000\n0.000000 10.627445 0.000000\n0.000000 0.021394 11.295199\nPr Al Si N Cl O\n20 1 19 33 2 19\ndirect\n0.164817 0.003432 0.000935 Pr\n0.000000 0.897874 0.362518 Pr\n0.500000 0.869137 0.118352 Pr\n0.768665 0.860876 0.605029 Pr\n0.231335 0.860876 0.605029 Pr\n0.756685 0.645319 0.103770 Pr\n0.243315 0.645319 0.103770 Pr\n0.500000 0.624551 0.618986 Pr\n0.000000 0.611174 0.873386 Pr\n0.172758 0.498859 0.497744 Pr\n0.827242 0.498859 0.497744 Pr\n0.000000 0.364313 0.124539 Pr\n0.500000 0.359891 0.384425 Pr\n0.772355 0.353226 0.895822 Pr\n0.227645 0.353226 0.895822 Pr\n0.763183 0.141295 0.400781 Pr\n0.236817 0.141295 0.400781 Pr\n0.500000 0.126145 0.880729 Pr\n0.000000 0.139313 0.626839 Pr\n0.835183 0.003432 0.000935 Pr\n0.000000 0.780878 0.108424 Al\n0.750764 0.884408 0.257109 Si\n0.249236 0.884408 0.257109 Si\n0.364100 0.850060 0.855404 Si\n0.635900 0.850060 0.855404 Si\n0.000000 0.706605 0.610702 Si\n0.366736 0.650344 0.356252 Si\n0.633264 0.650344 0.356252 Si\n0.246643 0.616202 0.756981 Si\n0.753357 0.616202 0.756981 Si\n0.754555 0.386720 0.243395 Si\n0.245445 0.386720 0.243395 Si\n0.364018 0.348437 0.647792 Si\n0.635982 0.348437 0.647792 Si\n0.000000 0.281549 0.384887 Si\n0.000000 0.215451 0.893062 Si\n0.364977 0.152681 0.145162 Si\n0.635023 0.152681 0.145162 Si\n0.242825 0.113722 0.738747 Si\n0.757175 0.113722 0.738747 Si\n0.715036 0.976466 0.807698 N\n0.284964 0.976466 0.807698 N\n0.500000 0.899056 0.884964 N\n0.871162 0.828747 0.186366 N\n0.128838 0.828747 0.186366 N\n0.355757 0.772249 0.255556 N\n0.644243 0.772249 0.255556 N\n0.350374 0.730470 0.751568 N\n0.649626 0.730470 0.751568 N\n0.878148 0.667184 0.685131 N\n0.121852 0.667184 0.685131 N\n0.500000 0.595777 0.390829 N\n0.718248 0.527907 0.305888 N\n0.281752 0.527907 0.305888 N\n0.715857 0.476316 0.695161 N\n0.284143 0.476316 0.695161 N\n0.500000 0.398500 0.619054 N\n0.000000 0.380997 0.901863 N\n0.876924 0.337005 0.318381 N\n0.123076 0.337005 0.318381 N\n0.350722 0.274701 0.245904 N\n0.649278 0.274701 0.245904 N\n0.348574 0.229799 0.750491 N\n0.651426 0.229799 0.750491 N\n0.877369 0.167669 0.818599 N\n0.122631 0.167669 0.818599 N\n0.000000 0.153424 0.035098 N\n0.000000 0.120996 0.401471 N\n0.500000 0.103800 0.110118 N\n0.802097 0.080279 0.599350 N\n0.197903 0.080279 0.599350 N\n0.713842 0.025232 0.194615 N\n0.286158 0.025232 0.194615 N\n0.500000 0.577115 0.050785 Cl\n0.500000 0.079483 0.450727 Cl\n0.794049 0.913770 0.396068 O\n0.205951 0.913770 0.396068 O\n0.000000 0.861563 0.581158 O\n0.000000 0.849333 0.963662 O\n0.313389 0.818129 0.990851 O\n0.686611 0.818129 0.990851 O\n0.685867 0.682076 0.491859 O\n0.314133 0.682076 0.491859 O\n0.000000 0.639384 0.477515 O\n0.000000 0.613840 0.083796 O\n0.794754 0.584507 0.895865 O\n0.205246 0.584507 0.895865 O\n0.797529 0.418937 0.104804 O\n0.202471 0.418937 0.104804 O\n0.000000 0.348122 0.522819 O\n0.687278 0.323413 0.510613 O\n0.312722 0.323413 0.510613 O\n0.312647 0.185926 0.009956 O\n0.687353 0.185926 0.009956 O\n",
"nsites": 94,
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"elements": [
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"Al",
"Si",
"N",
"Cl",
"O"
],
"chemical_system": "Al-Cl-N-O-Pr-Si",
"density": 4.979209904749766,
"density_atomic": 0.0668577092589108,
"volume": 1405.970994847863,
"volume_molar": 9.007399186650069,
"formula_full": "Pr20 Al1 Si19 N33 Cl2 O19",
"formula_reduced": "Pr20AlSi19N33Cl2O19",
"formula_anonymous": "AB2C19D19E20F33",
"energy": -788.8611684699999,
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"updated_at": "2021-11-28T01:35:12.914000Z",
"spacegroup": 6
},
{
"id": "mp-1192972",
"created_at": "2022-09-04T14:44:58.779021Z",
"structure_string": "Pb2 C6 S4 N2 O8 F4\n1.0\n7.457516 0.000000 0.000000\n-1.619614 7.596196 0.000000\n-2.717270 -1.617983 9.908697\nPb C S N O F\n2 6 4 2 8 4\ndirect\n0.408448 0.771363 0.701065 Pb\n0.591552 0.228637 0.298935 Pb\n0.335532 0.699000 0.472406 C\n0.664468 0.301000 0.527594 C\n0.334051 0.520304 0.793722 C\n0.665949 0.479696 0.206278 C\n0.477378 0.053036 0.809883 C\n0.522622 0.946964 0.190117 C\n0.872542 0.731677 0.891852 S\n0.127458 0.268323 0.108148 S\n0.888010 0.850325 0.648070 S\n0.111990 0.149675 0.351930 S\n0.766917 0.781807 0.747155 N\n0.233083 0.218193 0.252845 N\n0.744214 0.731247 0.972825 O\n0.255786 0.268753 0.027175 O\n0.071991 0.818284 0.942074 O\n0.928009 0.181716 0.057926 O\n0.034906 0.757236 0.641142 O\n0.965094 0.242764 0.358858 O\n0.758129 0.871172 0.525521 O\n0.241871 0.128828 0.474479 O\n0.863984 0.525529 0.847930 F\n0.136016 0.474471 0.152070 F\n0.003816 0.047231 0.722028 F\n0.996184 0.952769 0.277972 F\n",
"nsites": 26,
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"elements": [
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"S",
"N",
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"F"
],
"chemical_system": "C-F-N-O-Pb-S",
"density": 2.5048706307895663,
"density_atomic": 0.046319775294112596,
"volume": 561.3153309771062,
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"formula_full": "Pb2 C6 S4 N2 O8 F4",
"formula_reduced": "PbC3S2N(O2F)2",
"formula_anonymous": "ABC2D2E3F4",
"energy": -132.07473031,
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"updated_at": "2021-11-28T01:36:48.409000Z",
"spacegroup": 2
},
{
"id": "mp-1180029",
"created_at": "2022-09-04T14:40:16.429812Z",
"structure_string": "Pb1 C6 S6 N12 Cl2 O8\n1.0\n11.666306 0.071737 -1.598830\n-4.284055 10.651287 -2.626788\n-0.321493 -0.124696 6.094045\nPb C S N Cl O\n1 6 6 12 2 8\ndirect\n0.000000 0.000000 0.000000 Pb\n0.640191 0.087817 0.047977 C\n0.359809 0.912183 0.952023 C\n0.727815 0.742409 0.595051 C\n0.272185 0.257591 0.404949 C\n0.056056 0.689115 0.814936 C\n0.943944 0.310885 0.185064 C\n0.739942 0.917896 0.032468 S\n0.260058 0.082104 0.967532 S\n0.897494 0.887493 0.464194 S\n0.102506 0.112507 0.535806 S\n0.002540 0.742624 0.018990 S\n0.997460 0.257376 0.981010 S\n0.577558 0.144797 0.096779 N\n0.422442 0.855203 0.903221 N\n0.722330 0.040465 0.002779 N\n0.277670 0.959535 0.997221 N\n0.771278 0.764424 0.424564 N\n0.228722 0.235576 0.575436 N\n0.682580 0.722703 0.749639 N\n0.317420 0.277297 0.250361 N\n0.086818 0.594651 0.690210 N\n0.913182 0.405349 0.309790 N\n0.105454 0.695389 0.625441 N\n0.894546 0.304611 0.374559 N\n0.645818 0.389007 0.766821 Cl\n0.354182 0.610993 0.233179 Cl\n0.582563 0.436065 0.599404 O\n0.417437 0.563935 0.400596 O\n0.605079 0.252336 0.663211 O\n0.394921 0.747664 0.336789 O\n0.781100 0.449357 0.817337 O\n0.218900 0.550643 0.182663 O\n0.607095 0.413366 0.980398 O\n0.392905 0.586634 0.019602 O\n",
"nsites": 35,
"nelements": 6,
"elements": [
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"S",
"N",
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"O"
],
"chemical_system": "C-Cl-N-O-Pb-S",
"density": 1.8591722037015626,
"density_atomic": 0.04672670602750061,
"volume": 749.0363215288713,
"volume_molar": 12.888006178855662,
"formula_full": "Pb1 C6 S6 N12 Cl2 O8",
"formula_reduced": "PbC6S6N12(ClO4)2",
"formula_anonymous": "AB2C6D6E8F12",
"energy": -210.64208769,
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"energy_uncorrected": -203.91808769,
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"updated_at": "2021-11-28T01:34:48.230000Z",
"spacegroup": 2
},
{
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"id": "mp-708969",
"created_at": "2022-09-04T14:48:12.054106Z",
"structure_string": "P4 H48 Pd2 C24 Br4 N12\n1.0\n12.021813 0.000000 0.000000\n0.000000 7.434562 0.000000\n0.000000 6.515796 10.516232\nP H Pd C Br N\n4 48 2 24 4 12\ndirect\n0.674409 0.412242 0.952052 P\n0.825591 0.412242 0.452052 P\n0.325591 0.587758 0.047948 P\n0.174409 0.587758 0.547948 P\n0.660175 0.593321 0.719700 H\n0.839825 0.593321 0.219700 H\n0.339825 0.406679 0.280300 H\n0.160175 0.406679 0.780300 H\n0.615616 0.325303 0.794705 H\n0.884384 0.325303 0.294705 H\n0.384384 0.674697 0.205295 H\n0.115616 0.674697 0.705295 H\n0.824154 0.551063 0.022857 H\n0.675846 0.551063 0.522857 H\n0.175846 0.448937 0.977143 H\n0.324154 0.448937 0.477143 H\n0.788747 0.734038 0.861490 H\n0.711253 0.734038 0.361490 H\n0.211253 0.265962 0.138510 H\n0.288747 0.265962 0.638510 H\n0.673224 0.025219 0.062017 H\n0.826776 0.025219 0.562017 H\n0.326776 0.974781 0.937983 H\n0.173224 0.974781 0.437983 H\n0.752574 0.111929 0.147295 H\n0.747426 0.111929 0.647295 H\n0.247426 0.888071 0.852705 H\n0.252574 0.888071 0.352705 H\n0.854115 0.675936 0.696720 H\n0.645885 0.675936 0.196720 H\n0.145885 0.324064 0.303280 H\n0.354115 0.324064 0.803280 H\n0.953621 0.475324 0.733576 H\n0.546379 0.475324 0.233576 H\n0.046379 0.524676 0.266424 H\n0.453621 0.524676 0.766424 H\n0.935728 0.248497 0.079437 H\n0.564272 0.248497 0.579437 H\n0.064272 0.751503 0.920563 H\n0.435728 0.751503 0.420563 H\n0.003457 0.223620 0.960174 H\n0.496543 0.223620 0.460174 H\n0.996543 0.776380 0.039826 H\n0.503457 0.776380 0.539826 H\n0.893881 0.105180 0.838751 H\n0.606119 0.105180 0.338751 H\n0.106119 0.894820 0.161249 H\n0.393881 0.894820 0.661249 H\n0.750334 0.043897 0.877135 H\n0.749666 0.043897 0.377135 H\n0.249666 0.956103 0.122865 H\n0.250334 0.956103 0.622865 H\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.680047 0.429559 0.795347 C\n0.819953 0.429559 0.295347 C\n0.319953 0.570441 0.204653 C\n0.180047 0.570441 0.704653 C\n0.804650 0.566095 0.931662 C\n0.695350 0.566095 0.431662 C\n0.195350 0.433905 0.068338 C\n0.304650 0.433905 0.568338 C\n0.735576 0.140883 0.052040 C\n0.764424 0.140883 0.552040 C\n0.264424 0.859117 0.947960 C\n0.235576 0.859117 0.447960 C\n0.876946 0.510797 0.767128 C\n0.623054 0.510797 0.267128 C\n0.123054 0.489203 0.232872 C\n0.376946 0.489203 0.732872 C\n0.924396 0.265990 0.985998 C\n0.575604 0.265990 0.485998 C\n0.075604 0.734010 0.014002 C\n0.424396 0.734010 0.514002 C\n0.818349 0.149169 0.869755 C\n0.681651 0.149169 0.369755 C\n0.181651 0.850831 0.130245 C\n0.318349 0.850831 0.630245 C\n0.454177 0.119592 0.140642 Br\n0.045823 0.119592 0.640642 Br\n0.545823 0.880408 0.859358 Br\n0.954177 0.880408 0.359358 Br\n0.789213 0.369206 0.771387 N\n0.710787 0.369206 0.271387 N\n0.210787 0.630794 0.228613 N\n0.289213 0.630794 0.728613 N\n0.898195 0.488934 0.890764 N\n0.601805 0.488934 0.390764 N\n0.101805 0.511066 0.109236 N\n0.398195 0.511066 0.609236 N\n0.838155 0.117295 0.996251 N\n0.661845 0.117295 0.496251 N\n0.161845 0.882705 0.003749 N\n0.338155 0.882705 0.503749 N\n",
"nsites": 94,
"nelements": 6,
"elements": [
"P",
"H",
"Pd",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Pd",
"density": 2.051264908556076,
"density_atomic": 0.1000097494473183,
"volume": 939.9083641291988,
"volume_molar": 6.0215536917950745,
"formula_full": "P4 H48 Pd2 C24 Br4 N12",
"formula_reduced": "P2H24PdC12(BrN3)2",
"formula_anonymous": "AB2C2D6E12F24",
"energy": -537.8797221599999,
"energy_per_atom": -5.722124703829786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.41172216,
"band_gap": 1.5577,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:36.647000Z",
"spacegroup": 14
}
]
}