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{
"count": 146323,
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"results": [
{
"id": "mp-1198245",
"created_at": "2022-09-04T14:40:40.820615Z",
"structure_string": "Ga1 Si6 Bi1 H54 C18 N4 Cl4\n1.0\n9.790007 0.000000 0.000000\n0.445033 10.186140 0.000000\n4.698334 3.812292 11.273994\nGa Si Bi H C N Cl\n1 6 1 54 18 4 4\ndirect\n0.991993 0.688859 0.218884 Ga\n0.559310 0.225115 0.870037 Si\n0.354104 0.559117 0.814587 Si\n0.651542 0.611630 0.850945 Si\n0.549809 0.087282 0.273945 Si\n0.279991 0.288899 0.468200 Si\n0.115626 0.076532 0.407418 Si\n0.370390 0.352830 0.121745 Bi\n0.393443 0.030374 0.041656 H\n0.448679 0.995755 0.906179 H\n0.306410 0.107250 0.939947 H\n0.830517 0.228708 0.831281 H\n0.754236 0.067971 0.841688 H\n0.730133 0.106064 0.972374 H\n0.488354 0.325029 0.693993 H\n0.633653 0.214774 0.668140 H\n0.671635 0.386234 0.662552 H\n0.253313 0.313189 0.869691 H\n0.132457 0.438432 0.832626 H\n0.144486 0.395109 0.973846 H\n0.489630 0.713471 0.606249 H\n0.319883 0.637497 0.624424 H\n0.476947 0.539734 0.608606 H\n0.270386 0.710336 0.945988 H\n0.148434 0.701253 0.875216 H\n0.314315 0.809786 0.794079 H\n0.843276 0.440772 0.841317 H\n0.920284 0.614967 0.771329 H\n0.847247 0.534730 0.696108 H\n0.655977 0.788626 0.661493 H\n0.752192 0.848856 0.732829 H\n0.557031 0.845562 0.785530 H\n0.542410 0.673859 0.038350 H\n0.737855 0.696408 0.978370 H\n0.651924 0.529008 0.058607 H\n0.428483 0.863623 0.297751 H\n0.624409 0.868068 0.237345 H\n0.527494 0.953920 0.145579 H\n0.709571 0.251346 0.075581 H\n0.811771 0.133549 0.145882 H\n0.746414 0.279180 0.193633 H\n0.584937 0.118704 0.448740 H\n0.656357 0.964842 0.418973 H\n0.463460 0.968689 0.491923 H\n0.554964 0.341747 0.363306 H\n0.473157 0.444349 0.455783 H\n0.457280 0.485496 0.316045 H\n0.161194 0.101577 0.662838 H\n0.262425 0.231798 0.674969 H\n0.356588 0.102919 0.615671 H\n0.098776 0.457395 0.418971 H\n0.164488 0.488410 0.521248 H\n0.026193 0.352081 0.570931 H\n0.074535 0.182465 0.217673 H\n0.996334 0.009591 0.291833 H\n0.187382 0.038744 0.209623 H\n0.242382 0.857001 0.443122 H\n0.048299 0.824994 0.503484 H\n0.138671 0.888340 0.578767 H\n0.942804 0.129038 0.588743 H\n0.851693 0.057405 0.519949 H\n0.917308 0.235730 0.457751 H\n0.412692 0.077815 0.947019 C\n0.734730 0.152009 0.881280 C\n0.590354 0.295733 0.708768 C\n0.209334 0.411214 0.879399 C\n0.417919 0.616543 0.648273 C\n0.265818 0.709200 0.861817 C\n0.831435 0.542422 0.783472 C\n0.651188 0.789682 0.748365 C\n0.642549 0.627937 0.995410 C\n0.529611 0.929130 0.234835 C\n0.719111 0.199257 0.161666 C\n0.563715 0.030619 0.423291 C\n0.458501 0.398760 0.392894 C\n0.264707 0.168743 0.618493 C\n0.126921 0.406195 0.496696 C\n0.094328 0.078553 0.267507 C\n0.139516 0.895147 0.491000 C\n0.941993 0.131836 0.502442 C\n0.500217 0.358811 0.937906 N\n0.498752 0.502452 0.871453 N\n0.398509 0.193489 0.271780 N\n0.269432 0.194497 0.372240 N\n0.844303 0.695089 0.395582 Cl\n0.951108 0.858998 0.080312 Cl\n0.955449 0.484493 0.200871 Cl\n0.226136 0.708330 0.199385 Cl\n",
"nsites": 88,
"nelements": 7,
"elements": [
"Ga",
"Si",
"Bi",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-Ga-H-N-Si",
"density": 1.3524485477812396,
"density_atomic": 0.07827304506763309,
"volume": 1124.269535239905,
"volume_molar": 7.6937606743119185,
"formula_full": "Ga1 Si6 Bi1 H54 C18 N4 Cl4",
"formula_reduced": "GaSi6BiH54C18(NCl)4",
"formula_anonymous": "ABC4D4E6F18G54",
"energy": -453.7926943400001,
"energy_per_atom": -5.156735162954546,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.33669434000007,
"band_gap": 1.3898,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0982083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.751000Z",
"spacegroup": 1
},
{
"id": "mp-1198212",
"created_at": "2022-09-04T14:46:10.784642Z",
"structure_string": "Cs2 Mo4 H4 C14 S14 O42 F42\n1.0\n12.006639 0.000000 0.000000\n0.000000 15.895410 0.000000\n-4.772155 0.000000 11.105185\nCs Mo H C S O F\n2 4 4 14 14 42 42\ndirect\n0.041878 0.750000 0.095910 Cs\n0.958122 0.250000 0.904090 Cs\n0.972751 0.840506 0.556975 Mo\n0.027249 0.340506 0.443025 Mo\n0.027249 0.159494 0.443025 Mo\n0.972751 0.659494 0.556975 Mo\n0.167900 0.993787 0.211473 H\n0.832100 0.493787 0.788527 H\n0.832100 0.006213 0.788527 H\n0.167900 0.506213 0.211473 H\n0.652569 0.750000 0.645463 C\n0.347431 0.250000 0.354537 C\n0.338903 0.750000 0.789369 C\n0.661097 0.250000 0.210631 C\n0.637485 0.750000 0.214723 C\n0.362515 0.250000 0.785277 C\n0.292527 0.952733 0.522416 C\n0.707473 0.452733 0.477584 C\n0.707473 0.047267 0.477584 C\n0.292527 0.547267 0.522416 C\n0.342638 0.981752 0.077967 C\n0.657362 0.481752 0.922033 C\n0.657362 0.018248 0.922033 C\n0.342638 0.518248 0.077967 C\n0.821507 0.750000 0.700707 S\n0.178493 0.250000 0.299293 S\n0.185455 0.750000 0.796070 S\n0.814545 0.250000 0.203930 S\n0.804362 0.750000 0.307543 S\n0.195638 0.250000 0.692457 S\n0.131944 0.934726 0.415001 S\n0.868056 0.434726 0.584999 S\n0.868056 0.065274 0.584999 S\n0.131944 0.565274 0.415001 S\n0.179990 0.011385 0.039029 S\n0.820010 0.511385 0.960971 S\n0.820010 0.988615 0.960971 S\n0.179990 0.488615 0.039029 S\n0.820932 0.828206 0.380480 O\n0.179068 0.328206 0.619520 O\n0.179068 0.171794 0.619520 O\n0.820932 0.671794 0.380480 O\n0.096309 0.859615 0.465992 O\n0.903691 0.359615 0.534008 O\n0.903691 0.140385 0.534008 O\n0.096309 0.640385 0.465992 O\n0.847168 0.827345 0.645985 O\n0.152832 0.327345 0.354015 O\n0.152832 0.172655 0.354015 O\n0.847168 0.672655 0.645985 O\n0.128211 0.828105 0.730162 O\n0.871789 0.328105 0.269838 O\n0.871789 0.171895 0.269838 O\n0.128211 0.671895 0.730162 O\n0.207517 0.750000 0.921580 O\n0.792483 0.250000 0.078420 O\n0.066626 0.010850 0.420381 O\n0.933374 0.510850 0.579619 O\n0.933374 0.989150 0.579619 O\n0.066626 0.489150 0.420381 O\n0.866277 0.750000 0.829511 O\n0.133723 0.250000 0.170489 O\n0.140300 0.916960 0.300143 O\n0.859700 0.416960 0.699857 O\n0.859700 0.083040 0.699857 O\n0.140300 0.583040 0.300143 O\n0.861927 0.750000 0.223591 O\n0.138073 0.250000 0.776409 O\n0.187836 0.040599 0.166052 O\n0.812164 0.540599 0.833948 O\n0.812164 0.959401 0.833948 O\n0.187836 0.459401 0.166052 O\n0.110330 0.935277 0.001774 O\n0.889670 0.435277 0.998226 O\n0.889670 0.064723 0.998226 O\n0.110330 0.564723 0.001774 O\n0.156658 0.083665 0.962360 O\n0.843342 0.583665 0.037640 O\n0.843342 0.916335 0.037640 O\n0.156658 0.416335 0.962360 O\n0.617488 0.819224 0.687504 F\n0.382512 0.319224 0.312496 F\n0.382512 0.180776 0.312496 F\n0.617488 0.680776 0.687504 F\n0.600108 0.750000 0.524156 F\n0.399892 0.250000 0.475844 F\n0.298048 0.964075 0.635051 F\n0.701952 0.464075 0.364949 F\n0.701952 0.035925 0.364949 F\n0.298048 0.535925 0.635051 F\n0.334406 0.022446 0.487421 F\n0.665594 0.522446 0.512579 F\n0.665594 0.977554 0.512579 F\n0.334406 0.477554 0.487421 F\n0.362617 0.886697 0.521448 F\n0.637383 0.386697 0.478552 F\n0.637383 0.113303 0.478552 F\n0.362617 0.613303 0.521448 F\n0.400447 0.819095 0.845136 F\n0.599553 0.319095 0.154864 F\n0.599553 0.180905 0.154864 F\n0.400447 0.680905 0.845136 F\n0.609797 0.819275 0.144758 F\n0.390203 0.319275 0.855242 F\n0.390203 0.180725 0.855242 F\n0.609797 0.680725 0.144758 F\n0.328223 0.750000 0.673815 F\n0.671777 0.250000 0.326185 F\n0.572405 0.750000 0.283567 F\n0.427595 0.250000 0.716433 F\n0.417565 0.046477 0.129740 F\n0.582435 0.546477 0.870260 F\n0.582435 0.953523 0.870260 F\n0.417565 0.453523 0.129740 F\n0.356227 0.959003 0.976705 F\n0.643773 0.459003 0.023295 F\n0.643773 0.040997 0.023295 F\n0.356227 0.540997 0.976705 F\n0.371835 0.916109 0.155692 F\n0.628165 0.416109 0.844308 F\n0.628165 0.083891 0.844308 F\n0.371835 0.583891 0.155692 F\n",
"nsites": 122,
"nelements": 7,
"elements": [
"Cs",
"Mo",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-Cs-F-H-Mo-O-S",
"density": 2.1471928038014267,
"density_atomic": 0.057562658770432054,
"volume": 2119.4295504409047,
"volume_molar": 10.461887773490695,
"formula_full": "Cs2 Mo4 H4 C14 S14 O42 F42",
"formula_reduced": "CsMo2H2C7S7(OF)21",
"formula_anonymous": "AB2C2D7E7F21G21",
"energy": -747.5416887700001,
"energy_per_atom": -6.127390891557377,
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"updated_at": "2021-11-28T01:37:26.500000Z",
"spacegroup": 11
},
{
"id": "mp-1229246",
"created_at": "2022-09-04T14:45:07.113263Z",
"structure_string": "B2 P6 H60 Ir2 C18 O3 F8\n1.0\n9.404670 0.013556 -1.226528\n-1.506774 9.867731 -0.945202\n0.096900 0.233084 11.502017\nB P H Ir C O F\n2 6 60 2 18 3 8\ndirect\n0.860367 0.826435 0.181923 B\n0.140639 0.173808 0.818381 B\n0.739963 0.792132 0.643551 P\n0.263064 0.199841 0.360764 P\n0.428754 0.694718 0.751488 P\n0.562732 0.310030 0.251530 P\n0.688920 0.455362 0.709007 P\n0.299359 0.534444 0.283240 P\n0.193448 0.629517 0.802735 H\n0.801179 0.381210 0.203609 H\n0.608959 0.976278 0.589787 H\n0.393697 0.016114 0.413704 H\n0.297186 0.880347 0.788924 H\n0.702778 0.128075 0.213458 H\n0.668904 0.894013 0.465214 H\n0.331398 0.098146 0.537739 H\n0.193028 0.611825 0.645225 H\n0.798809 0.390647 0.359833 H\n0.759603 0.317390 0.549747 H\n0.244228 0.673231 0.447104 H\n0.875023 0.722119 0.488608 H\n0.127986 0.275343 0.512913 H\n0.886329 0.969426 0.778529 H\n0.117757 0.030552 0.220333 H\n0.592708 0.748096 0.935052 H\n0.409711 0.252412 0.061832 H\n0.897505 0.455219 0.601683 H\n0.097815 0.544109 0.396926 H\n0.256965 0.487136 0.731882 H\n0.735775 0.519597 0.276630 H\n0.874707 0.312816 0.685327 H\n0.126744 0.687574 0.314343 H\n0.501598 0.578031 0.919084 H\n0.498476 0.422590 0.077402 H\n0.097108 0.804492 0.036148 H\n0.904213 0.194607 0.963746 H\n0.649354 0.246224 0.802967 H\n0.353253 0.746792 0.197512 H\n0.981799 0.844894 0.596234 H\n0.019741 0.152076 0.404944 H\n0.850652 0.436606 0.887349 H\n0.144442 0.562018 0.104512 H\n0.374343 0.892020 0.655026 H\n0.624636 0.113617 0.346930 H\n0.471150 0.726105 0.548758 H\n0.530745 0.299611 0.477255 H\n0.407486 0.715486 0.956999 H\n0.596305 0.286167 0.046041 H\n0.494529 0.331357 0.798568 H\n0.504594 0.657145 0.201833 H\n0.743050 0.566965 0.910444 H\n0.249495 0.429150 0.081280 H\n0.793709 0.009822 0.566949 H\n0.207867 0.982412 0.434516 H\n0.723059 0.909832 0.833021 H\n0.282386 0.090994 0.167755 H\n0.891849 0.595801 0.831308 H\n0.097063 0.401272 0.156768 H\n0.945682 0.672456 0.627671 H\n0.060837 0.323803 0.372659 H\n0.483448 0.940187 0.793576 H\n0.517703 0.064376 0.207776 H\n0.866456 0.812719 0.843299 H\n0.140681 0.190614 0.161643 H\n0.529563 0.243225 0.668657 H\n0.466785 0.741086 0.332930 H\n0.164225 0.908299 0.957229 H\n0.836271 0.092377 0.043551 H\n0.553995 0.616849 0.615585 Ir\n0.430050 0.381512 0.391530 Ir\n0.810853 0.879139 0.788086 C\n0.195135 0.120747 0.213635 C\n0.698701 0.932215 0.558235 C\n0.303571 0.059695 0.444712 C\n0.580596 0.304767 0.749478 C\n0.417402 0.683206 0.249647 C\n0.901403 0.753498 0.583228 C\n0.101833 0.242383 0.418674 C\n0.250011 0.595300 0.730438 C\n0.741907 0.411016 0.275541 C\n0.393166 0.868666 0.746608 C\n0.606140 0.137615 0.255340 C\n0.803733 0.519499 0.847629 C\n0.187477 0.476632 0.143092 C\n0.818061 0.377651 0.628772 C\n0.179490 0.618062 0.368225 C\n0.489936 0.683388 0.905743 C\n0.511275 0.318197 0.094050 C\n0.167345 0.816315 0.980194 O\n0.835557 0.184670 0.021052 O\n0.386165 0.499519 0.522163 O\n0.981464 0.767805 0.149013 F\n0.017963 0.230924 0.849442 F\n0.745124 0.722434 0.184557 F\n0.255514 0.278815 0.818344 F\n0.899921 0.899706 0.293754 F\n0.104497 0.101275 0.706010 F\n0.820472 0.915128 0.096356 F\n0.179249 0.084385 0.903908 F\n",
"nsites": 99,
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"elements": [
"B",
"P",
"H",
"Ir",
"C",
"O",
"F"
],
"chemical_system": "B-C-F-H-Ir-O-P",
"density": 1.6562377825250278,
"density_atomic": 0.09240866960649097,
"volume": 1071.3280520277726,
"volume_molar": 6.516856898432172,
"formula_full": "B2 P6 H60 Ir2 C18 O3 F8",
"formula_reduced": "B2P6H60Ir2C18O3F8",
"formula_anonymous": "A2B2C3D6E8F18G60",
"energy": -523.2679068799999,
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"updated_at": "2021-11-28T01:36:49.062000Z",
"spacegroup": 1
},
{
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{
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"structure_string": "Sb2 Te12 H24 C8 N2 O12 F60\n1.0\n5.302598 8.949543 0.000000\n-5.302598 8.949543 0.000000\n0.000000 7.204070 18.988794\nSb Te H C N O F\n2 12 24 8 2 12 60\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.865065 0.223414 0.603255 Te\n0.776586 0.134935 0.896745 Te\n0.134935 0.776586 0.396745 Te\n0.223414 0.865065 0.103255 Te\n0.875133 0.682485 0.650222 Te\n0.317515 0.124867 0.849778 Te\n0.124867 0.317515 0.349778 Te\n0.682485 0.875133 0.150222 Te\n0.352441 0.255927 0.560934 Te\n0.744073 0.647559 0.939066 Te\n0.647559 0.744073 0.439066 Te\n0.255927 0.352441 0.060934 Te\n0.899833 0.213580 0.175023 H\n0.786420 0.100167 0.324977 H\n0.100167 0.786420 0.824977 H\n0.213580 0.899833 0.675023 H\n0.845426 0.399307 0.186161 H\n0.600693 0.154574 0.313839 H\n0.154574 0.600693 0.813839 H\n0.399307 0.845426 0.686161 H\n0.925626 0.241761 0.252194 H\n0.758239 0.074374 0.247806 H\n0.074374 0.758239 0.747806 H\n0.241761 0.925626 0.752194 H\n0.525804 0.405940 0.329559 H\n0.594060 0.474196 0.170441 H\n0.474196 0.594060 0.670441 H\n0.405940 0.525804 0.829559 H\n0.710906 0.352155 0.341083 H\n0.647845 0.289094 0.158917 H\n0.289094 0.647845 0.658917 H\n0.352155 0.710906 0.841083 H\n0.629971 0.509753 0.275420 H\n0.490247 0.370029 0.224580 H\n0.370029 0.490247 0.724580 H\n0.509753 0.629971 0.775420 H\n0.854099 0.287631 0.213039 C\n0.712369 0.145901 0.286961 C\n0.145901 0.712369 0.786961 C\n0.287631 0.854099 0.713039 C\n0.637231 0.398687 0.302976 C\n0.601313 0.362769 0.197024 C\n0.362769 0.601313 0.697024 C\n0.398687 0.637231 0.802976 C\n0.701148 0.298852 0.250000 N\n0.298852 0.701148 0.750000 N\n0.997068 0.301074 0.538870 O\n0.698926 0.002932 0.961130 O\n0.002932 0.698926 0.461130 O\n0.301074 0.997068 0.038870 O\n0.926021 0.538108 0.598270 O\n0.461892 0.073979 0.901730 O\n0.073979 0.461892 0.401730 O\n0.538108 0.926021 0.098270 O\n0.210415 0.416799 0.510724 O\n0.583201 0.789585 0.989276 O\n0.789585 0.583201 0.489276 O\n0.416799 0.210415 0.010724 O\n0.773084 0.246457 0.531615 F\n0.753543 0.226916 0.968385 F\n0.226916 0.753543 0.468385 F\n0.246457 0.773084 0.031615 F\n0.710027 0.405841 0.625376 F\n0.594159 0.289973 0.874624 F\n0.289973 0.594159 0.374624 F\n0.405841 0.710027 0.125376 F\n0.943306 0.200533 0.680280 F\n0.799467 0.056694 0.819720 F\n0.056694 0.799467 0.319720 F\n0.200533 0.943306 0.180280 F\n0.012631 0.033780 0.587040 F\n0.966220 0.987369 0.912960 F\n0.987369 0.966220 0.412960 F\n0.033780 0.012631 0.087040 F\n0.748832 0.127384 0.665183 F\n0.872616 0.251168 0.834817 F\n0.251168 0.872616 0.334817 F\n0.127384 0.748832 0.165183 F\n0.797286 0.848264 0.580331 F\n0.151736 0.202714 0.919669 F\n0.202714 0.151736 0.419669 F\n0.848264 0.797286 0.080331 F\n0.061836 0.690144 0.619531 F\n0.309856 0.938164 0.880469 F\n0.938164 0.309856 0.380469 F\n0.690144 0.061836 0.119531 F\n0.945710 0.526676 0.725104 F\n0.473324 0.054290 0.774896 F\n0.054290 0.473324 0.274896 F\n0.526676 0.945710 0.225104 F\n0.682606 0.687274 0.684963 F\n0.312726 0.317394 0.815037 F\n0.317394 0.312726 0.315037 F\n0.687274 0.682606 0.184963 F\n0.823196 0.814064 0.709487 F\n0.185936 0.176804 0.790513 F\n0.176804 0.185936 0.290513 F\n0.814064 0.823196 0.209487 F\n0.498313 0.269640 0.480999 F\n0.730360 0.501687 0.019001 F\n0.501687 0.730360 0.519001 F\n0.269640 0.498313 0.980999 F\n0.214602 0.231160 0.642945 F\n0.768840 0.785398 0.857055 F\n0.785398 0.768840 0.357055 F\n0.231160 0.214602 0.142945 F\n0.370627 0.392962 0.596035 F\n0.607038 0.629373 0.903965 F\n0.629373 0.607038 0.403965 F\n0.392962 0.370627 0.096035 F\n0.340675 0.108842 0.530889 F\n0.891158 0.659325 0.969111 F\n0.659325 0.891158 0.469111 F\n0.108842 0.340675 0.030889 F\n0.504518 0.102961 0.607897 F\n0.897039 0.495482 0.892103 F\n0.495482 0.897039 0.392103 F\n0.102961 0.504518 0.107897 F\n",
"nsites": 120,
"nelements": 7,
"elements": [
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"Te",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sb-Te",
"density": 2.9989600507232623,
"density_atomic": 0.06658314496021242,
"volume": 1802.2579148477812,
"volume_molar": 9.044542374197862,
"formula_full": "Sb2 Te12 H24 C8 N2 O12 F60",
"formula_reduced": "SbTe6H12C4N(OF5)6",
"formula_anonymous": "ABC4D6E6F12G30",
"energy": -595.42555356,
"energy_per_atom": -4.961879613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.73955356,
"band_gap": 2.4787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3542438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.169000Z",
"spacegroup": 15
},
{
"id": "mp-705526",
"created_at": "2022-09-04T14:44:27.487882Z",
"structure_string": "H64 Au4 C24 S8 N16 Cl4 O16\n1.0\n6.551219 0.000000 0.000000\n0.000000 14.179132 0.000000\n0.000000 0.000000 16.851315\nH Au C S N Cl O\n64 4 24 8 16 4 16\ndirect\n0.065699 0.677125 0.858793 H\n0.565699 0.822875 0.641207 H\n0.934301 0.177125 0.641207 H\n0.434301 0.322875 0.858793 H\n0.934301 0.322875 0.141207 H\n0.434301 0.177125 0.358793 H\n0.065699 0.822875 0.358793 H\n0.565699 0.677125 0.141207 H\n0.985000 0.919416 0.842820 H\n0.485000 0.580584 0.657180 H\n0.015000 0.419416 0.657180 H\n0.515000 0.080584 0.842820 H\n0.015000 0.080584 0.157180 H\n0.515000 0.419416 0.342820 H\n0.985000 0.580584 0.342820 H\n0.485000 0.919416 0.157180 H\n0.906025 0.562707 0.928598 H\n0.406025 0.937293 0.571402 H\n0.093975 0.062707 0.571402 H\n0.593975 0.437293 0.928598 H\n0.093975 0.437293 0.071402 H\n0.593975 0.062707 0.428598 H\n0.906025 0.937293 0.428598 H\n0.406025 0.562707 0.071402 H\n0.848933 0.647997 0.003132 H\n0.348933 0.852003 0.496868 H\n0.151067 0.147997 0.496868 H\n0.651067 0.352003 0.003132 H\n0.151067 0.352003 0.996868 H\n0.651067 0.147997 0.503132 H\n0.848933 0.852003 0.503132 H\n0.348933 0.647997 0.996868 H\n0.675794 0.628992 0.922168 H\n0.175794 0.871008 0.577832 H\n0.324206 0.128992 0.577832 H\n0.824206 0.371008 0.922168 H\n0.324206 0.371008 0.077832 H\n0.824206 0.128992 0.422168 H\n0.675794 0.871008 0.422168 H\n0.175794 0.628992 0.077832 H\n0.256541 0.878310 0.764332 H\n0.756541 0.621690 0.735668 H\n0.743459 0.378310 0.735668 H\n0.243459 0.121690 0.764332 H\n0.743459 0.121690 0.235668 H\n0.243459 0.378310 0.264332 H\n0.256541 0.621690 0.264332 H\n0.756541 0.878310 0.235668 H\n0.313560 0.786384 0.832222 H\n0.813560 0.713616 0.667778 H\n0.686440 0.286384 0.667778 H\n0.186440 0.213616 0.832222 H\n0.686440 0.213616 0.167778 H\n0.186440 0.286384 0.332222 H\n0.313560 0.713616 0.332222 H\n0.813560 0.786384 0.167778 H\n0.141890 0.765925 0.750807 H\n0.641890 0.734075 0.749193 H\n0.858110 0.265925 0.749193 H\n0.358110 0.234075 0.750807 H\n0.858110 0.234075 0.249193 H\n0.358110 0.265925 0.250807 H\n0.141890 0.734075 0.250807 H\n0.641890 0.765925 0.249193 H\n0.750000 0.000000 0.949146 Au\n0.250000 0.500000 0.550854 Au\n0.250000 0.000000 0.050854 Au\n0.750000 0.500000 0.449146 Au\n0.907443 0.794091 0.890683 C\n0.407443 0.705909 0.609317 C\n0.092557 0.294091 0.609317 C\n0.592557 0.205909 0.890683 C\n0.092557 0.205909 0.109317 C\n0.592557 0.294091 0.390683 C\n0.907443 0.705909 0.390683 C\n0.407443 0.794091 0.109317 C\n0.837359 0.631966 0.939484 C\n0.337359 0.868034 0.560516 C\n0.162641 0.131966 0.560516 C\n0.662641 0.368034 0.939484 C\n0.162641 0.368034 0.060516 C\n0.662641 0.131966 0.439484 C\n0.837359 0.868034 0.439484 C\n0.337359 0.631966 0.060516 C\n0.192041 0.817601 0.795558 C\n0.692041 0.682399 0.704442 C\n0.807959 0.317601 0.704442 C\n0.307959 0.182399 0.795558 C\n0.807959 0.182399 0.204442 C\n0.307959 0.317601 0.295558 C\n0.192041 0.682399 0.295558 C\n0.692041 0.817601 0.204442 C\n0.707216 0.837593 0.947598 S\n0.207216 0.662407 0.552402 S\n0.292784 0.337593 0.552402 S\n0.792784 0.162407 0.947598 S\n0.292784 0.162407 0.052402 S\n0.792784 0.337593 0.447598 S\n0.707216 0.662407 0.447598 S\n0.207216 0.837593 0.052402 S\n0.946157 0.701471 0.891938 N\n0.446157 0.798529 0.608062 N\n0.053843 0.201471 0.608062 N\n0.553843 0.298529 0.891938 N\n0.053843 0.298529 0.108062 N\n0.553843 0.201471 0.391938 N\n0.946157 0.798529 0.391938 N\n0.446157 0.701471 0.108062 N\n0.022571 0.849725 0.844401 N\n0.522571 0.650275 0.655599 N\n0.977429 0.349725 0.655599 N\n0.477429 0.150275 0.844401 N\n0.977429 0.150275 0.155599 N\n0.477429 0.349725 0.344401 N\n0.022571 0.650275 0.344401 N\n0.522571 0.849725 0.155599 N\n0.250000 0.500000 0.805147 Cl\n0.750000 0.000000 0.694853 Cl\n0.750000 0.500000 0.194853 Cl\n0.250000 0.000000 0.305147 Cl\n0.182619 0.421505 0.855374 O\n0.682619 0.078495 0.644626 O\n0.817381 0.921505 0.644626 O\n0.317381 0.578495 0.855374 O\n0.817381 0.578495 0.144626 O\n0.317381 0.921505 0.355374 O\n0.182619 0.078495 0.355374 O\n0.682619 0.421505 0.144626 O\n0.080488 0.531932 0.755580 O\n0.580488 0.968068 0.744420 O\n0.919512 0.031932 0.744420 O\n0.419512 0.468068 0.755580 O\n0.919512 0.468068 0.244420 O\n0.419512 0.031932 0.255580 O\n0.080488 0.968068 0.255580 O\n0.580488 0.531932 0.244420 O\n",
"nsites": 136,
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"elements": [
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"N",
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"O"
],
"chemical_system": "Au-C-Cl-H-N-O-S",
"density": 2.141869182195723,
"density_atomic": 0.08688270789894548,
"volume": 1565.3287436457845,
"volume_molar": 6.93134561022711,
"formula_full": "H64 Au4 C24 S8 N16 Cl4 O16",
"formula_reduced": "H16AuC6S2N4ClO4",
"formula_anonymous": "ABC2D4E4F6G16",
"energy": -750.71038665,
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"updated_at": "2021-11-28T01:36:34.315000Z",
"spacegroup": 60
}
]
}