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{
"count": 146323,
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"results": [
{
"id": "mp-1349432",
"created_at": "2022-09-04T14:46:23.389726Z",
"structure_string": "Na1 Fe9 Si6 B3 H2 O31\n1.0\n7.619614 0.000000 0.000000\n-2.504826 9.482928 0.000000\n-2.512661 -4.744119 8.211014\nNa Fe Si B H O\n1 9 6 3 2 31\ndirect\n0.249309 0.012458 0.990428 Na\n0.905387 0.338645 0.447641 Fe\n0.579758 0.665425 0.771323 Fe\n0.586805 0.823015 0.998472 Fe\n0.767676 0.190148 0.809554 Fe\n0.349916 0.436833 0.228796 Fe\n0.907815 0.552940 0.659262 Fe\n0.580361 0.002740 0.182662 Fe\n0.581513 0.226699 0.333942 Fe\n0.348798 0.772003 0.560896 Fe\n0.810807 0.815121 0.375742 Si\n0.999563 0.188000 0.191922 Si\n0.187900 0.187510 0.625610 Si\n0.997616 0.807886 0.812829 Si\n0.811459 0.625209 0.185236 Si\n0.188039 0.373298 0.812590 Si\n0.566290 0.999124 0.671604 B\n0.240617 0.674087 0.322426 B\n0.567881 0.329350 0.997849 B\n0.260312 0.617086 0.000760 H\n0.254602 0.999903 0.393560 H\n0.991832 0.000894 0.275073 O\n0.356276 0.560028 0.720956 O\n0.794140 0.439987 0.282218 O\n0.649457 0.143200 0.525914 O\n0.501319 0.852742 0.673101 O\n0.884237 0.727471 0.272692 O\n0.164075 0.276515 0.001788 O\n0.978122 0.195763 0.622421 O\n0.776230 0.798518 0.823455 O\n0.784591 0.384790 0.615480 O\n0.387564 0.612790 0.999585 O\n0.551151 0.999842 0.814939 O\n0.079345 0.282983 0.281559 O\n0.796627 0.719776 0.560364 O\n0.978214 0.375968 0.803930 O\n0.601022 0.624934 0.173464 O\n0.777265 0.004601 0.983216 O\n0.651866 0.477762 0.855557 O\n0.176249 0.525092 0.329141 O\n0.552996 0.188414 0.993120 O\n0.364160 0.814050 0.175872 O\n0.178000 0.676332 0.467418 O\n0.502624 0.326833 0.145468 O\n0.598741 0.823137 0.380672 O\n0.781745 0.182920 0.201980 O\n0.381355 0.000559 0.398026 O\n0.991849 0.724132 0.998770 O\n0.259194 0.266509 0.732476 O\n0.358335 0.281006 0.438960 O\n0.074942 0.717599 0.716950 O\n0.162154 0.997373 0.722334 O\n",
"nsites": 52,
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"elements": [
"Na",
"Fe",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Fe-H-Na-O-Si",
"density": 3.427276671380882,
"density_atomic": 0.0876458034934056,
"volume": 593.2970881362555,
"volume_molar": 6.8709972639512635,
"formula_full": "Na1 Fe9 Si6 B3 H2 O31",
"formula_reduced": "NaFe9Si6B3H2O31",
"formula_anonymous": "AB2C3D6E9F31",
"energy": -134.64899808,
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"energy_uncorrected": -93.04799808,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.114000Z",
"spacegroup": 1
},
{
"id": "mp-1201288",
"created_at": "2022-09-04T14:42:57.569215Z",
"structure_string": "Cd4 P4 H20 C2 Cl4 O22\n1.0\n5.722425 0.000000 0.000000\n2.487256 9.356722 0.000000\n1.706778 2.201959 12.221766\nCd P H C Cl O\n4 4 20 2 4 22\ndirect\n0.639093 0.068653 0.750603 Cd\n0.360907 0.931347 0.249397 Cd\n0.247528 0.596733 0.581143 Cd\n0.752472 0.403267 0.418857 Cd\n0.645964 0.740108 0.682164 P\n0.354036 0.259892 0.317836 P\n0.808759 0.396483 0.686677 P\n0.191241 0.603517 0.313323 P\n0.117241 0.198550 0.826949 H\n0.882759 0.801450 0.173051 H\n0.273986 0.150862 0.930769 H\n0.726014 0.849138 0.069231 H\n0.952470 0.909258 0.923739 H\n0.047530 0.090742 0.076261 H\n0.763029 0.044378 0.964076 H\n0.236971 0.955622 0.035924 H\n0.118763 0.052331 0.625502 H\n0.881237 0.947669 0.374498 H\n0.006610 0.917543 0.618872 H\n0.993390 0.082457 0.381128 H\n0.262990 0.248624 0.623971 H\n0.737010 0.751376 0.376029 H\n0.441584 0.169465 0.536460 H\n0.558416 0.830535 0.463540 H\n0.286808 0.730234 0.987645 H\n0.713192 0.269766 0.012355 H\n0.369352 0.832882 0.880934 H\n0.630648 0.167118 0.119066 H\n0.668534 0.550087 0.763484 C\n0.331466 0.449913 0.236516 C\n0.829424 0.526281 0.881439 Cl\n0.170576 0.473719 0.118561 Cl\n0.364858 0.532875 0.812710 Cl\n0.635142 0.467125 0.187290 Cl\n0.284106 0.169291 0.850363 O\n0.715894 0.830709 0.149637 O\n0.776827 0.960780 0.926675 O\n0.223173 0.039220 0.073325 O\n0.967279 0.020701 0.626202 O\n0.032721 0.979299 0.373798 O\n0.365158 0.150964 0.613149 O\n0.634842 0.849036 0.386851 O\n0.253859 0.830443 0.949435 O\n0.746141 0.169557 0.050565 O\n0.552234 0.842564 0.764876 O\n0.447766 0.157436 0.235124 O\n0.901180 0.748053 0.629812 O\n0.098820 0.251947 0.370188 O\n0.466677 0.756202 0.596274 O\n0.533323 0.243798 0.403726 O\n0.634342 0.419524 0.596818 O\n0.365658 0.580476 0.403182 O\n0.064355 0.411365 0.639301 O\n0.935645 0.588635 0.360699 O\n0.817693 0.255137 0.769258 O\n0.182307 0.744863 0.230742 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Cd",
"P",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-H-O-P",
"density": 2.8205111201209783,
"density_atomic": 0.08557565402999945,
"volume": 654.3917266512343,
"volume_molar": 7.037212660844958,
"formula_full": "Cd4 P4 H20 C2 Cl4 O22",
"formula_reduced": "Cd2P2H10CCl2O11",
"formula_anonymous": "AB2C2D2E10F11",
"energy": -312.13502848,
"energy_per_atom": -5.573839794285715,
"energy_above_hull": null,
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"energy_uncorrected": -294.56502848,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.414000Z",
"spacegroup": 2
},
{
"id": "mp-720904",
"created_at": "2022-09-04T14:47:27.546058Z",
"structure_string": "Ba2 H16 Pt2 C8 N8 O8\n1.0\n7.022261 6.287305 0.000000\n-7.022261 6.287305 0.000000\n0.000000 2.189675 6.249150\nBa H Pt C N O\n2 16 2 8 8 8\ndirect\n0.368021 0.631979 0.750000 Ba\n0.631979 0.368021 0.250000 Ba\n0.906151 0.540990 0.835970 H\n0.459010 0.093849 0.664030 H\n0.093849 0.459010 0.164030 H\n0.540990 0.906151 0.335970 H\n0.700187 0.515311 0.660761 H\n0.484689 0.299813 0.839239 H\n0.299813 0.484689 0.339239 H\n0.515311 0.700187 0.160761 H\n0.711932 0.619668 0.439043 H\n0.380332 0.288068 0.060957 H\n0.288068 0.380332 0.560957 H\n0.619668 0.711932 0.939043 H\n0.905223 0.489462 0.635016 H\n0.510538 0.094777 0.864984 H\n0.094777 0.510538 0.364984 H\n0.489462 0.905223 0.135016 H\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.067640 0.805452 0.555572 C\n0.194548 0.932360 0.944428 C\n0.932360 0.194548 0.444428 C\n0.805452 0.067640 0.055572 C\n0.096058 0.211282 0.912157 C\n0.788718 0.903942 0.587843 C\n0.903942 0.788718 0.087843 C\n0.211282 0.096058 0.412157 C\n0.112178 0.693623 0.593509 N\n0.306377 0.887822 0.906491 N\n0.887822 0.306377 0.406491 N\n0.693623 0.112178 0.093509 N\n0.152533 0.336111 0.864037 N\n0.663889 0.847467 0.635963 N\n0.847467 0.663889 0.135963 N\n0.336111 0.152533 0.364037 N\n0.845253 0.475377 0.780889 O\n0.524623 0.154747 0.719111 O\n0.154747 0.524623 0.219111 O\n0.475377 0.845253 0.280889 O\n0.642121 0.542454 0.553820 O\n0.457546 0.357879 0.946180 O\n0.357879 0.457546 0.446180 O\n0.542454 0.642121 0.053820 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Ba",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-Pt",
"density": 3.060646978324293,
"density_atomic": 0.07973706314265763,
"volume": 551.8136518431783,
"volume_molar": 7.552498828839211,
"formula_full": "Ba2 H16 Pt2 C8 N8 O8",
"formula_reduced": "BaH8PtC4(NO)4",
"formula_anonymous": "ABC4D4E4F8",
"energy": -285.54555374,
"energy_per_atom": -6.489671675909091,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:12.089000Z",
"spacegroup": 15
},
{
"id": "mp-656345",
"created_at": "2022-09-04T14:42:58.541377Z",
"structure_string": "B4 H20 C4 N2 Cl2 O6\n1.0\n5.563826 0.000000 0.000000\n-0.593027 8.621901 0.000000\n-0.952570 -4.330890 8.263429\nB H C N Cl O\n4 20 4 2 2 6\ndirect\n0.891171 0.069223 0.592887 B\n0.825603 0.869313 0.595898 B\n0.108829 0.930777 0.407113 B\n0.174397 0.130687 0.404102 B\n0.209499 0.503757 0.578117 H\n0.574616 0.788929 0.741970 H\n0.042640 0.512688 0.222939 H\n0.008376 0.698527 0.025478 H\n0.227035 0.462867 0.918545 H\n0.412051 0.325861 0.631171 H\n0.772965 0.537133 0.081455 H\n0.991624 0.301473 0.974522 H\n0.682321 0.052818 0.752543 H\n0.483129 0.476028 0.715472 H\n0.790501 0.496243 0.421883 H\n0.516871 0.523972 0.284528 H\n0.317679 0.947182 0.247457 H\n0.957360 0.487312 0.777061 H\n0.587949 0.674139 0.368829 H\n0.076056 0.221185 0.776856 H\n0.425384 0.211071 0.258030 H\n0.332390 0.206140 0.908523 H\n0.667610 0.793860 0.091477 H\n0.923944 0.778815 0.223144 H\n0.337977 0.407201 0.674686 C\n0.913299 0.606820 0.124876 C\n0.086701 0.393180 0.875124 C\n0.662023 0.592799 0.325314 C\n0.793062 0.706687 0.187267 N\n0.206938 0.293313 0.812733 N\n0.410581 0.883723 0.869221 Cl\n0.589419 0.116277 0.130779 Cl\n0.949882 0.817778 0.507411 O\n0.805902 0.130568 0.686771 O\n0.194098 0.869432 0.313229 O\n0.050118 0.182222 0.492589 O\n0.336338 0.250262 0.319292 O\n0.663662 0.749738 0.680708 O\n",
"nsites": 38,
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"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "B-C-Cl-H-N-O",
"density": 1.2833534177634887,
"density_atomic": 0.09586205289316668,
"volume": 396.4029441592393,
"volume_molar": 6.28209033527726,
"formula_full": "B4 H20 C4 N2 Cl2 O6",
"formula_reduced": "B2H10C2NClO3",
"formula_anonymous": "ABC2D2E3F10",
"energy": -123.23565276,
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"updated_at": "2021-11-28T01:35:54.367000Z",
"spacegroup": 2
},
{
"id": "mp-727393",
"created_at": "2022-09-04T14:42:59.193288Z",
"structure_string": "Ca4 Mn2 Al4 Si8 B2 O30\n1.0\n7.324374 0.000000 0.000000\n1.312826 8.767896 0.000000\n2.187019 0.000589 9.066518\nCa Mn Al Si B O\n4 2 4 8 2 30\ndirect\n0.245917 0.391974 0.670343 Ca\n0.754083 0.608026 0.329657 Ca\n0.833690 0.105206 0.910081 Ca\n0.166310 0.894794 0.089919 Ca\n0.232622 0.118344 0.401652 Mn\n0.767378 0.881656 0.598348 Mn\n0.949857 0.258689 0.180415 Al\n0.050143 0.741311 0.819585 Al\n0.656511 0.417358 0.060529 Al\n0.343489 0.582642 0.939471 Al\n0.784393 0.223355 0.547046 Si\n0.215607 0.776645 0.452954 Si\n0.777509 0.518288 0.725538 Si\n0.222491 0.481712 0.274462 Si\n0.303044 0.013319 0.740723 Si\n0.696956 0.986681 0.259277 Si\n0.359328 0.229212 0.979773 Si\n0.640672 0.770788 0.020227 Si\n0.536004 0.289684 0.368221 B\n0.463996 0.710316 0.631779 B\n0.946944 0.170739 0.399364 O\n0.053056 0.829261 0.600636 O\n0.577822 0.303625 0.518534 O\n0.422178 0.696375 0.481466 O\n0.852948 0.345927 0.645630 O\n0.147052 0.654073 0.354370 O\n0.974719 0.571718 0.738168 O\n0.025281 0.428282 0.261832 O\n0.672398 0.636248 0.613349 O\n0.327602 0.363752 0.386651 O\n0.617801 0.497832 0.873680 O\n0.382199 0.502168 0.126320 O\n0.470743 0.875947 0.657178 O\n0.529257 0.124053 0.342822 O\n0.124611 0.941063 0.843837 O\n0.875389 0.058937 0.156163 O\n0.230446 0.135829 0.625340 O\n0.769554 0.864171 0.374660 O\n0.408302 0.095616 0.848085 O\n0.591698 0.904384 0.151915 O\n0.558784 0.236264 0.023917 O\n0.441216 0.763736 0.976083 O\n0.290564 0.386520 0.899863 O\n0.709436 0.613480 0.100137 O\n0.205475 0.166290 0.122048 O\n0.794525 0.833710 0.877952 O\n0.673066 0.357157 0.261169 O\n0.326934 0.642843 0.738831 O\n0.896780 0.316410 0.005430 O\n0.103220 0.683590 0.994570 O\n",
"nsites": 50,
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"elements": [
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"Mn",
"Al",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-Ca-Mn-O-Si",
"density": 3.1497054927265498,
"density_atomic": 0.08587437200747584,
"volume": 582.2458881637845,
"volume_molar": 7.012733390907056,
"formula_full": "Ca4 Mn2 Al4 Si8 B2 O30",
"formula_reduced": "Ca2MnAl2Si4BO15",
"formula_anonymous": "ABC2D2E4F15",
"energy": -400.89865936000007,
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"updated_at": "2021-11-28T01:35:59.720000Z",
"spacegroup": 2
},
{
"id": "mp-849785",
"created_at": "2022-09-04T14:46:34.470923Z",
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"formula_full": "Na4 Cr4 H88 N24 Cl16 O8",
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"updated_at": "2021-11-28T01:37:29.466000Z",
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},
{
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"structure_string": "Mn4 C24 S8 N4 O20 F24\n1.0\n10.313176 0.000000 0.000000\n0.000000 10.492743 0.000000\n0.000000 0.000000 12.135866\nMn C S N O F\n4 24 8 4 20 24\ndirect\n0.750000 0.941684 0.147059 Mn\n0.250000 0.058316 0.852941 Mn\n0.750000 0.558316 0.647059 Mn\n0.250000 0.441684 0.352941 Mn\n0.881148 0.054578 0.195230 C\n0.381148 0.945422 0.804771 C\n0.377997 0.164381 0.911794 C\n0.750000 0.646499 0.777487 C\n0.250000 0.146499 0.722513 C\n0.250000 0.353501 0.222513 C\n0.750000 0.853501 0.277487 C\n0.122003 0.335619 0.411794 C\n0.118852 0.945422 0.804771 C\n0.122003 0.164381 0.911794 C\n0.750000 0.203550 0.987203 C\n0.881148 0.445422 0.695229 C\n0.618852 0.445422 0.695229 C\n0.622003 0.835619 0.088206 C\n0.877997 0.835619 0.088206 C\n0.618852 0.054578 0.195230 C\n0.250000 0.703550 0.512797 C\n0.750000 0.296450 0.487203 C\n0.377997 0.335619 0.411794 C\n0.622003 0.664381 0.588206 C\n0.118852 0.554578 0.304770 C\n0.877997 0.664381 0.588206 C\n0.381148 0.554578 0.304770 C\n0.250000 0.796450 0.012797 C\n0.250000 0.580431 0.901351 S\n0.250000 0.919569 0.401351 S\n0.250000 0.541997 0.531867 S\n0.750000 0.041997 0.968133 S\n0.250000 0.958003 0.031867 S\n0.750000 0.419569 0.098649 S\n0.750000 0.458003 0.468133 S\n0.750000 0.080431 0.598649 S\n0.750000 0.261123 0.080831 N\n0.750000 0.238877 0.580831 N\n0.250000 0.761123 0.419169 N\n0.250000 0.738877 0.919169 N\n0.750000 0.703475 0.859136 O\n0.543262 0.729357 0.550951 O\n0.250000 0.296525 0.140864 O\n0.964217 0.119687 0.224473 O\n0.043262 0.270643 0.449049 O\n0.456738 0.229357 0.949049 O\n0.956738 0.770643 0.050951 O\n0.543262 0.770643 0.050951 O\n0.750000 0.796525 0.359136 O\n0.535783 0.380313 0.724473 O\n0.964217 0.380313 0.724473 O\n0.250000 0.203475 0.640864 O\n0.043262 0.229357 0.949049 O\n0.464217 0.619687 0.275527 O\n0.035783 0.880313 0.775527 O\n0.464217 0.880313 0.775527 O\n0.456738 0.270643 0.449049 O\n0.535783 0.119687 0.224473 O\n0.956738 0.729357 0.550951 O\n0.035783 0.619687 0.275527 O\n0.361964 0.550805 0.992635 F\n0.360773 0.594704 0.807601 F\n0.250000 0.427380 0.874536 F\n0.638036 0.449195 0.007365 F\n0.861964 0.449195 0.007365 F\n0.139227 0.905296 0.307601 F\n0.250000 0.733438 0.111417 F\n0.138036 0.550805 0.992635 F\n0.250000 0.072620 0.374536 F\n0.138036 0.949195 0.492635 F\n0.750000 0.927380 0.625464 F\n0.860773 0.405296 0.192399 F\n0.639227 0.094704 0.692399 F\n0.360773 0.905296 0.307601 F\n0.750000 0.233439 0.388583 F\n0.860773 0.094704 0.692399 F\n0.750000 0.572620 0.125464 F\n0.638036 0.050805 0.507365 F\n0.639227 0.405296 0.192399 F\n0.361964 0.949195 0.492635 F\n0.861964 0.050805 0.507365 F\n0.139227 0.594704 0.807601 F\n0.750000 0.266562 0.888583 F\n0.250000 0.766562 0.611417 F\n",
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},
{
"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",
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"elements": [
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"H",
"C",
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],
"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,
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