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"structure_string": "Zr20 Si12 N36\n1.0\n7.411173 -0.057385 0.000000\n-7.983626 7.446639 0.000000\n0.000000 0.000000 14.594689\nZr Si N\n20 12 36\ndirect\n0.000000 0.498645 0.827720 Zr\n0.000000 0.501355 0.172280 Zr\n0.000000 0.001355 0.327720 Zr\n0.000000 0.998645 0.672280 Zr\n0.383823 0.953731 0.868103 Zr\n0.383823 0.430092 0.131897 Zr\n0.383823 0.930092 0.368103 Zr\n0.383823 0.453731 0.631897 Zr\n0.616177 0.046269 0.131897 Zr\n0.616177 0.569908 0.868103 Zr\n0.616177 0.069908 0.631897 Zr\n0.616177 0.546269 0.368103 Zr\n0.000000 0.498808 0.596552 Zr\n0.000000 0.501192 0.403448 Zr\n0.000000 0.001192 0.096552 Zr\n0.000000 0.998808 0.903448 Zr\n0.614214 0.307107 0.000000 Zr\n0.614214 0.807107 0.500000 Zr\n0.385786 0.692893 0.000000 Zr\n0.385786 0.192893 0.500000 Zr\n0.000000 0.758585 0.015023 Si\n0.000000 0.241415 0.984977 Si\n0.000000 0.741415 0.515023 Si\n0.000000 0.258585 0.484977 Si\n0.000000 0.238493 0.781798 Si\n0.000000 0.761507 0.218202 Si\n0.000000 0.261507 0.281798 Si\n0.000000 0.738493 0.718202 Si\n0.500000 0.781371 0.750000 Si\n0.500000 0.718629 0.250000 Si\n0.500000 0.218629 0.250000 Si\n0.500000 0.281371 0.750000 Si\n0.000000 0.346811 0.696582 N\n0.000000 0.653189 0.303418 N\n0.000000 0.153189 0.196582 N\n0.000000 0.846811 0.803418 N\n0.000000 0.310211 0.882878 N\n0.000000 0.689789 0.117122 N\n0.000000 0.189789 0.382878 N\n0.000000 0.810211 0.617122 N\n0.742568 0.511301 0.732037 N\n0.742568 0.231269 0.267963 N\n0.742568 0.731269 0.232037 N\n0.742568 0.011301 0.767963 N\n0.257432 0.488699 0.267963 N\n0.257432 0.768731 0.732037 N\n0.257432 0.268731 0.767963 N\n0.257432 0.988699 0.232037 N\n0.548896 0.226244 0.849100 N\n0.548896 0.322653 0.150900 N\n0.548896 0.822653 0.349100 N\n0.548896 0.726244 0.650900 N\n0.451104 0.773756 0.150900 N\n0.451104 0.677347 0.849100 N\n0.451104 0.177347 0.650900 N\n0.451104 0.273756 0.349100 N\n0.265202 0.995790 0.000605 N\n0.265202 0.269411 0.999395 N\n0.265202 0.769411 0.500605 N\n0.265202 0.495790 0.499395 N\n0.734798 0.004210 0.999395 N\n0.734798 0.730589 0.000605 N\n0.734798 0.230589 0.499395 N\n0.734798 0.504210 0.500605 N\n0.000000 0.642487 0.933339 N\n0.000000 0.357513 0.066661 N\n0.000000 0.857513 0.433339 N\n0.000000 0.142487 0.566661 N\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Zr",
"Si",
"N"
],
"chemical_system": "N-Si-Zr",
"density": 5.541741478896808,
"density_atomic": 0.08513087862204838,
"volume": 798.770094948702,
"volume_molar": 7.073979333323012,
"formula_full": "Zr20 Si12 N36",
"formula_reduced": "Zr5(SiN3)3",
"formula_anonymous": "A3B5C9",
"energy": -615.52791579,
"energy_per_atom": -9.051881114558823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.53191579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4931489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.045000Z",
"spacegroup": 64
},
{
"id": "mp-1196506",
"created_at": "2022-09-04T14:43:03.916342Z",
"structure_string": "Zr10 Si12 H72 C24 Br40 O12\n1.0\n-10.173764 0.000000 1.301801\n-0.076300 0.000000 -14.186231\n0.000000 -23.750825 0.000000\nZr Si H C Br O\n10 12 72 24 40 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.838877 0.099855 0.810321 Zr\n0.161123 0.400145 0.310321 Zr\n0.161123 0.900145 0.189679 Zr\n0.838877 0.599855 0.689679 Zr\n0.091190 0.950414 0.866664 Zr\n0.908810 0.549586 0.366664 Zr\n0.908810 0.049586 0.133336 Zr\n0.091190 0.450414 0.633336 Zr\n0.648130 0.156619 0.418362 Si\n0.351870 0.343381 0.918362 Si\n0.351870 0.843381 0.581638 Si\n0.648130 0.656619 0.081638 Si\n0.486253 0.227817 0.525724 Si\n0.513747 0.272183 0.025724 Si\n0.513747 0.772183 0.474276 Si\n0.486253 0.727817 0.974276 Si\n0.336317 0.065809 0.610924 Si\n0.663683 0.434191 0.110924 Si\n0.663683 0.934191 0.389076 Si\n0.336317 0.565809 0.889076 Si\n0.569639 0.281219 0.360878 H\n0.430361 0.218781 0.860878 H\n0.430361 0.718781 0.639122 H\n0.569639 0.781219 0.139122 H\n0.619118 0.189126 0.318558 H\n0.380882 0.310874 0.818558 H\n0.380882 0.810874 0.681442 H\n0.619118 0.689126 0.181442 H\n0.463552 0.172135 0.353492 H\n0.536448 0.327865 0.853492 H\n0.536448 0.827865 0.646508 H\n0.463552 0.672135 0.146508 H\n0.859877 0.171454 0.468572 H\n0.140123 0.328546 0.968572 H\n0.140123 0.828546 0.531428 H\n0.859877 0.671454 0.031428 H\n0.881893 0.181251 0.394058 H\n0.118107 0.318749 0.894058 H\n0.118107 0.818749 0.605942 H\n0.881893 0.681251 0.105942 H\n0.836384 0.278554 0.432455 H\n0.163616 0.221446 0.932455 H\n0.163616 0.721446 0.567545 H\n0.836384 0.778554 0.067545 H\n0.313392 0.332824 0.518087 H\n0.686608 0.167176 0.018087 H\n0.686608 0.667176 0.481913 H\n0.313392 0.832824 0.981913 H\n0.425776 0.349535 0.461362 H\n0.574224 0.150465 0.961362 H\n0.574224 0.650465 0.538638 H\n0.425776 0.849535 0.038638 H\n0.302470 0.249371 0.461430 H\n0.697530 0.250629 0.961430 H\n0.697530 0.750629 0.538570 H\n0.302470 0.749371 0.038570 H\n0.668141 0.251327 0.594884 H\n0.331859 0.248673 0.094884 H\n0.331859 0.748673 0.405116 H\n0.668141 0.751327 0.905116 H\n0.672165 0.349815 0.547970 H\n0.327835 0.150185 0.047970 H\n0.327835 0.650185 0.452030 H\n0.672165 0.849815 0.952030 H\n0.555547 0.336767 0.603029 H\n0.444453 0.163233 0.103029 H\n0.444453 0.663233 0.396971 H\n0.555547 0.836767 0.896971 H\n0.111314 0.053077 0.570421 H\n0.888686 0.446923 0.070421 H\n0.888686 0.946923 0.429579 H\n0.111314 0.553077 0.929579 H\n0.112086 0.005192 0.639936 H\n0.887914 0.494808 0.139936 H\n0.887914 0.994808 0.360064 H\n0.112086 0.505192 0.860064 H\n0.128345 0.129413 0.630425 H\n0.871655 0.370587 0.130425 H\n0.871655 0.870587 0.369575 H\n0.128345 0.629413 0.869575 H\n0.400378 0.162649 0.693877 H\n0.599622 0.337351 0.193877 H\n0.599622 0.837351 0.306123 H\n0.400378 0.662649 0.806123 H\n0.373979 0.040948 0.711791 H\n0.626021 0.459052 0.211791 H\n0.626021 0.959052 0.288209 H\n0.373979 0.540948 0.788209 H\n0.523670 0.088164 0.678053 H\n0.476330 0.411836 0.178053 H\n0.476330 0.911836 0.321947 H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
"nsites": 170,
"nelements": 6,
"elements": [
"Zr",
"Si",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-O-Si-Zr",
"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
"volume": 3430.2531264421395,
"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
"formula_anonymous": "A5B6C6D12E20F36",
"energy": -915.36030337,
"energy_per_atom": -5.384472372764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -885.7563033699998,
"band_gap": 2.1937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
}
]
}