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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=6",
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"results": [
{
"id": "mp-1211060",
"created_at": "2022-09-04T14:40:58.396818Z",
"structure_string": "Na5 Ca7 Zr2 Ti2 Si8 O30 F6\n1.0\n-7.301107 0.000000 0.000000\n1.901283 10.037233 0.000000\n-0.003866 -4.370917 -10.664633\nNa Ca Zr Ti Si O F\n5 7 2 2 8 30 6\ndirect\n0.089404 0.360290 0.291525 Na\n0.910596 0.639710 0.708475 Na\n0.248582 0.999326 0.745462 Na\n0.751418 0.000674 0.254538 Na\n0.000000 0.000000 0.500000 Na\n0.087049 0.366972 0.787471 Ca\n0.912951 0.633028 0.212529 Ca\n0.265763 0.012631 0.257751 Ca\n0.734237 0.987369 0.742249 Ca\n0.407651 0.626570 0.209542 Ca\n0.592349 0.373430 0.790458 Ca\n0.000000 0.000000 0.000000 Ca\n0.587478 0.348193 0.277981 Zr\n0.412522 0.651807 0.722019 Zr\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.291290 0.290803 0.508725 Si\n0.708710 0.709197 0.491275 Si\n0.293733 0.278338 0.008791 Si\n0.706267 0.721662 0.991209 Si\n0.849154 0.284790 0.012621 Si\n0.150846 0.715210 0.987379 Si\n0.157494 0.712063 0.488673 Si\n0.842506 0.287937 0.511327 Si\n0.061179 0.263231 0.491902 O\n0.938821 0.736769 0.508098 O\n0.358777 0.406687 0.651914 O\n0.641223 0.593313 0.348086 O\n0.661758 0.655223 0.096833 O\n0.338242 0.344777 0.903167 O\n0.803720 0.378449 0.155655 O\n0.196280 0.621551 0.844345 O\n0.329464 0.128728 0.479194 O\n0.670536 0.871272 0.520806 O\n0.270223 0.883430 0.039233 O\n0.729777 0.116570 0.960767 O\n0.164472 0.642319 0.088220 O\n0.835528 0.357681 0.911780 O\n0.209705 0.649256 0.594116 O\n0.790295 0.350744 0.405884 O\n0.373209 0.339310 0.395551 O\n0.626791 0.660690 0.604449 O\n0.391917 0.376081 0.150348 O\n0.608083 0.623919 0.849652 O\n0.719783 0.122684 0.472442 O\n0.280217 0.877316 0.527558 O\n0.526762 0.129569 0.179378 O\n0.473238 0.870431 0.820622 O\n0.165974 0.612255 0.342550 O\n0.834026 0.387745 0.657450 O\n0.322915 0.110681 0.963741 O\n0.677085 0.889319 0.036259 O\n0.063710 0.255450 0.026811 O\n0.936290 0.744550 0.973189 O\n0.009033 0.120203 0.708280 F\n0.990967 0.879797 0.291720 F\n0.536732 0.116140 0.691655 F\n0.463268 0.883860 0.308345 F\n0.038271 0.108272 0.206945 F\n0.961729 0.891728 0.793055 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Zr",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti-Zr",
"density": 3.17078126666669,
"density_atomic": 0.07677195792841687,
"volume": 781.5353628983222,
"volume_molar": 7.844193273818964,
"formula_full": "Na5 Ca7 Zr2 Ti2 Si8 O30 F6",
"formula_reduced": "Na5Ca7Zr2Ti2Si8(O5F)6",
"formula_anonymous": "A2B2C5D6E7F8G30",
"energy": -461.28539255,
"energy_per_atom": -7.688089875833333,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.90339255,
"band_gap": 0.0039999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9973929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.673000Z",
"spacegroup": 2
},
{
"id": "mp-1223736",
"created_at": "2022-09-04T14:41:53.286312Z",
"structure_string": "K6 Na3 Ti2 Al2 Si8 Cl3 O26\n1.0\n9.248230 0.000000 0.000000\n-1.395244 9.679032 0.000000\n-1.389282 -4.391987 8.626048\nK Na Ti Al Si Cl O\n6 3 2 2 8 3 26\ndirect\n0.892823 0.650990 0.933934 K\n0.892540 0.933957 0.651167 K\n0.107177 0.349010 0.066066 K\n0.107460 0.066043 0.348833 K\n0.636996 0.892584 0.908638 K\n0.363004 0.107416 0.091362 K\n0.500004 0.616646 0.383484 Na\n0.499996 0.383354 0.616516 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000032 0.684044 0.316015 Al\n0.999968 0.315956 0.683985 Al\n0.735771 0.176695 0.372583 Si\n0.735922 0.372542 0.176601 Si\n0.264229 0.823305 0.627417 Si\n0.264078 0.627458 0.823399 Si\n0.723118 0.838427 0.264610 Si\n0.723011 0.264290 0.838412 Si\n0.276882 0.161573 0.735390 Si\n0.276989 0.735710 0.161588 Si\n0.275927 0.381953 0.381885 Cl\n0.724073 0.618047 0.618115 Cl\n0.000000 0.000000 0.000000 Cl\n0.646207 0.701824 0.090389 O\n0.646018 0.090430 0.701451 O\n0.353793 0.298176 0.909611 O\n0.353982 0.909570 0.298549 O\n0.747184 0.002251 0.246472 O\n0.747149 0.246579 0.002331 O\n0.252816 0.997749 0.753528 O\n0.252851 0.753421 0.997669 O\n0.890379 0.818347 0.324350 O\n0.890403 0.324452 0.818430 O\n0.109621 0.181653 0.675650 O\n0.109597 0.675548 0.181570 O\n0.897870 0.261383 0.494961 O\n0.897891 0.495054 0.261441 O\n0.102130 0.738617 0.505039 O\n0.102109 0.504946 0.738559 O\n0.631087 0.862081 0.400812 O\n0.631088 0.400829 0.862192 O\n0.368913 0.137919 0.599188 O\n0.368912 0.599171 0.137808 O\n0.702902 0.268968 0.268961 O\n0.297098 0.731032 0.731039 O\n0.596925 0.164752 0.454000 O\n0.596868 0.453824 0.164731 O\n0.403075 0.835248 0.546000 O\n0.403132 0.546176 0.835269 O\n",
"nsites": 50,
"nelements": 7,
"elements": [
"K",
"Na",
"Ti",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Cl-K-Na-O-Si-Ti",
"density": 2.5812528358415316,
"density_atomic": 0.0647541469103768,
"volume": 772.1513198097208,
"volume_molar": 9.30000787182783,
"formula_full": "K6 Na3 Ti2 Al2 Si8 Cl3 O26",
"formula_reduced": "K6Na3Ti2Al2Si8Cl3O26",
"formula_anonymous": "A2B2C3D3E6F8G26",
"energy": -363.3851342,
"energy_per_atom": -7.267702684,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -343.6811342,
"band_gap": 3.2034,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.755000Z",
"spacegroup": 2
},
{
"id": "mp-1195729",
"created_at": "2022-09-04T14:41:54.547958Z",
"structure_string": "Mn4 B8 P12 H40 N8 Cl4 O52\n1.0\n8.608984 0.000000 0.000000\n0.000000 9.163564 0.000000\n0.000000 8.483742 16.733791\nMn B P H N Cl O\n4 8 12 40 8 4 52\ndirect\n0.824304 0.527615 0.372180 Mn\n0.675696 0.527615 0.872180 Mn\n0.175696 0.472385 0.627820 Mn\n0.324304 0.472385 0.127820 Mn\n0.039276 0.838712 0.327338 B\n0.460724 0.838712 0.827338 B\n0.960724 0.161288 0.672662 B\n0.539276 0.161288 0.172662 B\n0.675223 0.944414 0.437732 B\n0.824777 0.944414 0.937732 B\n0.324777 0.055586 0.562268 B\n0.175223 0.055586 0.062268 B\n0.924502 0.720219 0.480742 P\n0.575498 0.720219 0.980742 P\n0.075498 0.279781 0.519258 P\n0.424502 0.279781 0.019258 P\n0.542256 0.224483 0.439071 P\n0.957744 0.224483 0.939071 P\n0.457744 0.775517 0.560929 P\n0.042256 0.775517 0.060929 P\n0.730920 0.937151 0.291779 P\n0.769080 0.937151 0.791779 P\n0.269080 0.062849 0.708221 P\n0.230920 0.062849 0.208221 P\n0.087025 0.681583 0.277386 H\n0.412975 0.681583 0.777386 H\n0.912975 0.318417 0.722614 H\n0.587025 0.318417 0.222614 H\n0.396338 0.341593 0.329623 H\n0.103662 0.341593 0.829623 H\n0.603662 0.658407 0.670377 H\n0.896338 0.658407 0.170377 H\n0.003747 0.922293 0.626345 H\n0.496253 0.922293 0.126345 H\n0.996253 0.077707 0.373655 H\n0.503747 0.077707 0.873655 H\n0.816377 0.894467 0.613106 H\n0.683623 0.894467 0.113106 H\n0.183623 0.105533 0.386894 H\n0.316377 0.105533 0.886894 H\n0.948356 0.754865 0.616662 H\n0.551644 0.754865 0.116662 H\n0.051644 0.245135 0.383338 H\n0.448356 0.245135 0.883338 H\n0.900921 0.778904 0.701312 H\n0.599079 0.778904 0.201312 H\n0.099079 0.221096 0.298688 H\n0.400921 0.221096 0.798688 H\n0.428270 0.713958 0.424483 H\n0.071730 0.713958 0.924483 H\n0.571730 0.286042 0.575517 H\n0.928270 0.286042 0.075517 H\n0.474276 0.565245 0.398639 H\n0.025724 0.565245 0.898639 H\n0.525724 0.434755 0.601361 H\n0.974276 0.434755 0.101361 H\n0.302800 0.556641 0.446032 H\n0.197200 0.556641 0.946032 H\n0.697200 0.443359 0.553968 H\n0.802800 0.443359 0.053968 H\n0.331730 0.701585 0.350117 H\n0.168270 0.701585 0.850117 H\n0.668270 0.298415 0.649883 H\n0.831730 0.298415 0.149883 H\n0.917528 0.836347 0.639884 N\n0.582472 0.836347 0.139884 N\n0.082472 0.163653 0.360116 N\n0.417528 0.163653 0.860116 N\n0.383868 0.634168 0.404649 N\n0.116132 0.634168 0.904649 N\n0.616132 0.365832 0.595351 N\n0.883868 0.365832 0.095351 N\n0.810870 0.453870 0.255104 Cl\n0.689130 0.453870 0.755104 Cl\n0.189130 0.546130 0.744896 Cl\n0.310870 0.546130 0.244896 Cl\n0.687379 0.078080 0.207724 O\n0.812621 0.078080 0.707724 O\n0.312621 0.921920 0.792276 O\n0.187379 0.921920 0.292276 O\n0.054730 0.788260 0.414291 O\n0.445270 0.788260 0.914291 O\n0.945270 0.211740 0.585709 O\n0.554730 0.211740 0.085709 O\n0.827825 0.877151 0.469588 O\n0.672175 0.877151 0.969588 O\n0.172175 0.122849 0.530412 O\n0.327825 0.122849 0.030412 O\n0.455260 0.170080 0.520667 O\n0.044740 0.170080 0.020667 O\n0.544740 0.829920 0.479333 O\n0.955260 0.829920 0.979333 O\n0.666060 0.093370 0.449875 O\n0.833940 0.093370 0.949875 O\n0.333940 0.906630 0.550125 O\n0.166060 0.906630 0.050125 O\n0.655023 0.988666 0.352609 O\n0.844977 0.988666 0.852609 O\n0.344977 0.011334 0.647391 O\n0.155023 0.011334 0.147391 O\n0.910633 0.960256 0.293805 O\n0.589367 0.960256 0.793805 O\n0.089367 0.039744 0.706195 O\n0.410633 0.039744 0.206195 O\n0.819001 0.598494 0.469551 O\n0.680999 0.598494 0.969551 O\n0.180999 0.401506 0.530449 O\n0.319001 0.401506 0.030449 O\n0.003926 0.659037 0.561751 O\n0.496074 0.659037 0.061751 O\n0.996074 0.340963 0.438249 O\n0.503926 0.340963 0.938249 O\n0.614444 0.388141 0.419232 O\n0.885556 0.388141 0.919232 O\n0.385556 0.611859 0.580768 O\n0.114444 0.611859 0.080768 O\n0.683408 0.769253 0.302989 O\n0.816592 0.769253 0.802989 O\n0.316592 0.230747 0.697011 O\n0.183408 0.230747 0.197011 O\n0.015580 0.696149 0.314105 O\n0.484420 0.696149 0.814105 O\n0.984420 0.303851 0.685895 O\n0.515580 0.303851 0.185895 O\n0.421279 0.229061 0.374845 O\n0.078721 0.229061 0.874845 O\n0.578721 0.770939 0.625155 O\n0.921279 0.770939 0.125155 O\n",
"nsites": 128,
"nelements": 7,
"elements": [
"Mn",
"B",
"P",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "B-Cl-H-Mn-N-O-P",
"density": 2.2693087448022924,
"density_atomic": 0.09696149680162448,
"volume": 1320.1116342281496,
"volume_molar": 6.210857875184024,
"formula_full": "Mn4 B8 P12 H40 N8 Cl4 O52",
"formula_reduced": "MnB2P3H10N2ClO13",
"formula_anonymous": "ABC2D2E3F10G13",
"energy": -862.82426312,
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"energy_uncorrected": -815.08426312,
"band_gap": 4.4006,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.552000Z",
"spacegroup": 14
},
{
"id": "mp-561052",
"created_at": "2022-09-04T14:42:15.516934Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n-5.497234 0.000000 0.000000\n-0.002657 -7.210024 0.000000\n1.245490 2.301322 14.772664\nBa Na Ca Ti Si S O\n4 2 1 3 4 2 26\ndirect\n0.416179 0.169468 0.617473 Ba\n0.932294 0.706787 0.704955 Ba\n0.002606 0.994401 0.018150 Ba\n0.482479 0.457452 0.930402 Ba\n0.709112 0.578522 0.318152 Na\n0.208217 0.315742 0.318086 Na\n0.210605 0.857425 0.317630 Ca\n0.391082 0.644048 0.519268 Ti\n0.710249 0.095316 0.318299 Ti\n0.026790 0.520378 0.116318 Ti\n0.531292 0.804346 0.126613 Si\n0.887308 0.358320 0.508241 Si\n0.531298 0.240441 0.129394 Si\n0.887465 0.923059 0.507355 Si\n0.950076 0.283228 0.793447 S\n0.461404 0.881311 0.841305 S\n0.900309 0.153719 0.549091 O\n0.936710 0.083555 0.753609 O\n0.468425 0.081652 0.880003 O\n0.143865 0.467302 0.553949 O\n0.048808 0.562321 0.230656 O\n0.763820 0.695424 0.078901 O\n0.275175 0.321504 0.084451 O\n0.144472 0.843162 0.553020 O\n0.655992 0.841534 0.553955 O\n0.869962 0.323717 0.399100 O\n0.974034 0.309932 0.894960 O\n0.722989 0.380784 0.763210 O\n0.763807 0.321778 0.083268 O\n0.247694 0.786018 0.872451 O\n0.452639 0.093995 0.390325 O\n0.873449 0.889420 0.398610 O\n0.690357 0.787761 0.872579 O\n0.438248 0.852355 0.739782 O\n0.368325 0.612374 0.404910 O\n0.549326 0.273016 0.238451 O\n0.273290 0.696481 0.080150 O\n0.967717 0.049975 0.246095 O\n0.545936 0.837307 0.235423 O\n0.165371 0.376342 0.762345 O\n0.653073 0.466872 0.554783 O\n0.518550 0.010354 0.086730 O\n",
"nsites": 42,
"nelements": 7,
"elements": [
"Ba",
"Na",
"Ca",
"Ti",
"Si",
"S",
"O"
],
"chemical_system": "Ba-Ca-Na-O-S-Si-Ti",
"density": 3.8893833652206826,
"density_atomic": 0.07173143781314269,
"volume": 585.5173307610004,
"volume_molar": 8.395399483957672,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
"formula_anonymous": "AB2C2D3E4F4G26",
"energy": -325.84341573,
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"energy_uncorrected": -307.98141573,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.656000Z",
"spacegroup": 1
},
{
"id": "mp-1235507",
"created_at": "2022-09-04T14:40:31.070442Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.946281 0.076258 0.079396\n0.069040 4.345103 0.184971\n0.227390 0.544342 12.284561\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.510406 0.577640 0.812991 Ba\n0.456666 0.483310 0.220365 Sr\n0.243632 0.170177 0.455943 Li\n0.612849 0.626031 0.523041 Nd\n0.982302 0.074189 0.011995 Tl\n0.033111 0.100841 0.654909 Cu\n0.935676 0.943773 0.327167 Cu\n0.528655 0.114506 0.598434 O\n0.067224 0.607050 0.636691 O\n0.434563 0.919656 0.355472 O\n0.933313 0.412017 0.376297 O\n0.992189 0.033147 0.833821 O\n0.951933 0.829170 0.169002 O\n0.467482 0.356159 0.018665 O\n",
"nsites": 14,
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"elements": [
"Ba",
"Sr",
"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.477491367905798,
"density_atomic": 0.06663206128416832,
"volume": 210.10906356766694,
"volume_molar": 9.037902541116273,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.03633165,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:05.079000Z",
"spacegroup": 1
},
{
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],
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"density": 2.240591439151732,
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"formula_full": "Cd2 Re4 H52 C12 S12 N24 O18",
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},
{
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{
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0.302274 B\n0.079758 0.240231 0.697726 B\n0.920242 0.617968 0.160473 B\n0.920242 0.160473 0.617968 B\n0.079758 0.697726 0.240231 B\n0.457495 0.839527 0.759769 B\n0.542505 0.302274 0.382032 B\n0.518171 0.837641 0.966566 B\n0.481829 0.448395 0.319469 B\n0.128925 0.162359 0.680531 B\n0.871075 0.551605 0.033434 B\n0.871075 0.033434 0.551605 B\n0.128925 0.680531 0.162359 B\n0.518171 0.966566 0.837641 B\n0.481829 0.319469 0.448395 B\n0.555796 0.965368 0.965368 B\n0.444204 0.409572 0.409572 B\n-0.000000 0.034632 0.590428 B\n-0.000000 0.590428 0.034632 B\n0.425058 0.852949 0.852949 B\n0.574942 0.427891 0.427891 B\n-0.000000 0.147051 0.572109 B\n0.000000 0.572109 0.147051 B\n0.544652 0.269191 0.917630 H\n0.455348 0.372979 0.724540 H\n0.648439 0.730809 0.275460 H\n0.351561 0.627021 0.082370 H\n0.351561 0.082370 0.627021 H\n0.648439 0.275460 0.730809 H\n0.544652 0.917630 0.269191 H\n0.455348 0.724540 0.372979 H\n0.435656 0.160196 0.025700 H\n0.564344 0.590044 0.724540 H\n0.865504 0.839804 0.275460 H\n0.134496 0.409956 0.974300 H\n0.134496 0.974300 0.409956 H\n0.865504 0.275460 0.839804 H\n0.435656 0.025700 0.160196 H\n0.564344 0.724540 0.590044 H\n0.735746 0.978017 0.120699 H\n0.264254 0.384954 0.242271 H\n0.142683 0.021983 0.757729 H\n0.857317 0.615046 0.879301 H\n0.857317 0.879301 0.615046 H\n0.142683 0.757729 0.021983 H\n0.735746 0.120699 0.978017 H\n0.264254 0.242271 0.384954 H\n0.627020 0.749852 0.981168 H\n0.372980 0.354148 0.122832 H\n0.231316 0.250148 0.877168 H\n0.768684 0.645852 0.018832 H\n0.768684 0.018832 0.645852 H\n0.231316 0.877168 0.250148 H\n0.627020 0.981168 0.749852 H\n0.372980 0.122832 0.354148 H\n0.559701 0.751820 0.751820 H\n0.440299 0.192119 0.192119 H\n-0.000000 0.248180 0.807881 H\n0.000000 0.807881 0.248180 H\n0.380577 0.666970 0.802982 H\n0.619423 0.422404 0.286393 H\n0.136012 0.333030 0.713607 H\n0.863988 0.577596 0.197018 H\n0.863988 0.197018 0.577596 H\n0.136012 0.713607 0.333030 H\n0.380577 0.802982 0.666970 H\n0.619423 0.286393 0.422404 H\n0.484697 0.800178 0.020106 H\n0.515303 0.535408 0.315481 H\n0.219928 0.199822 0.684519 H\n0.780072 0.464592 0.979894 H\n0.780072 0.979894 0.464592 H\n0.219928 0.684519 0.199822 H\n0.484697 0.020106 0.800178 H\n0.515303 0.315481 0.535408 H\n0.548336 0.017543 0.017543 H\n0.451664 0.469207 0.469207 H\n-0.000000 0.982457 0.530793 H\n0.000000 0.530793 0.982457 H\n0.326601 0.826325 0.826325 H\n0.673399 0.499724 0.499724 H\n0.000000 0.173675 0.500276 H\n0.000000 0.500276 0.173675 H\n0.359024 0.162971 0.895939 H\n0.640976 0.536915 0.803947 H\n0.732968 0.837029 0.196053 H\n0.267032 0.463085 0.104061 H\n0.267032 0.104061 0.463085 H\n0.732968 0.196053 0.837029 H\n0.359024 0.895939 0.162971 H\n0.640976 0.803947 0.536915 H\n0.438733 0.101555 0.925186 H\n0.561267 0.486453 0.662822 H\n0.823631 0.898445 0.337178 H\n0.176369 0.513547 0.074814 H\n0.176369 0.074814 0.513547 H\n0.823631 0.337178 0.898445 H\n0.438733 0.925186 0.101555 H\n0.561267 0.662822 0.486453 H\n0.467469 0.348555 0.966305 H\n0.532531 0.498836 0.881085 H\n0.617751 0.651445 0.118915 H\n0.382249 0.501164 0.033695 H\n0.382249 0.033695 0.501164 H\n0.617751 0.118915 0.651445 H\n0.467469 0.966305 0.348555 H\n0.532531 0.881085 0.498836 H\n0.551476 0.353567 0.097893 H\n0.448524 0.546417 0.802092 H\n0.744326 0.646433 0.197908 H\n0.255674 0.453583 0.902107 H\n0.255674 0.902107 0.453583 H\n0.744326 0.197908 0.646433 H\n0.551476 0.097893 0.353567 H\n0.448524 0.802092 0.546417 H\n0.630083 0.429108 0.043678 H\n0.369917 0.413595 0.799025 H\n0.614569 0.570892 0.200975 H\n0.385431 0.586405 0.956322 H\n0.385431 0.956322 0.586405 H\n0.614569 0.200975 0.570892 H\n0.630083 0.043678 0.429108 H\n0.369917 0.799025 0.413595 H\n0.653257 0.206229 0.034418 H\n0.346743 0.381162 0.552972 H\n0.828189 0.793771 0.447028 H\n0.171811 0.618838 0.965582 H\n0.171811 0.965582 0.618838 H\n0.828189 0.447028 0.793771 H\n0.653257 0.034418 0.206229 H\n0.346743 0.552972 0.381162 H\n0.735422 0.348048 0.081632 H\n0.264578 0.346210 0.612626 H\n0.733584 0.651952 0.387374 H\n0.266416 0.653790 0.918368 H\n0.266416 0.918368 0.653790 H\n0.733584 0.387374 0.651952 H\n0.735422 0.081632 0.348048 H\n0.264578 0.612626 0.346210 H\n0.659442 0.272612 0.137011 H\n0.340558 0.477569 0.613170 H\n0.864399 0.727388 0.386830 H\n0.135601 0.522431 0.862989 H\n0.135601 0.862989 0.522431 H\n0.864399 0.386830 0.727388 H\n0.659442 0.137011 0.272612 H\n0.340558 0.613170 0.477569 H\n0.436372 0.164725 0.955744 C\n0.563628 0.519373 0.728354 C\n0.791019 0.835275 0.271646 C\n0.208981 0.480627 0.044256 C\n0.208981 0.044256 0.480627 C\n0.791019 0.271646 0.835275 C\n0.436372 0.955744 0.164725 C\n0.563628 0.728354 0.519373 C\n0.549323 0.356651 0.026383 C\n0.450677 0.477060 0.807328 C\n0.669731 0.643349 0.192672 C\n0.330269 0.522940 0.973617 C\n0.330269 0.973617 0.522940 C\n0.669731 0.192672 0.643349 C\n0.549323 0.026383 0.356651 C\n0.450677 0.807328 0.477060 C\n0.657384 0.273727 0.065477 C\n0.342616 0.408093 0.616342 C\n0.791750 0.726273 0.383658 C\n0.208250 0.591907 0.934523 C\n0.208250 0.934523 0.591907 C\n0.791750 0.383658 0.726273 C\n0.657384 0.065477 0.273727 C\n0.342616 0.616342 0.408093 C\n0.547302 0.266494 0.986137 N\n0.452698 0.438835 0.719192 N\n0.719642 0.733506 0.280808 N\n0.280358 0.561165 0.013863 N\n0.280358 0.013863 0.561165 N\n0.719642 0.280808 0.733506 N\n0.547302 0.986137 0.266494 N\n0.452698 0.719192 0.438835 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n",
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"elements": [
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],
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"formula_full": "Sn4 Hg1 B44 H124 C24 N8 Cl2",
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},
{
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{
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{
"id": "mp-554761",
"created_at": "2022-09-04T14:43:23.046482Z",
"structure_string": "Ba4 H8 C16 S16 N8 O36 F48\n1.0\n22.845706 0.000000 0.000000\n0.000000 8.782340 0.000000\n0.000000 8.777530 9.991587\nBa H C S N O F\n4 8 16 16 8 36 48\ndirect\n0.749392 0.290959 0.841121 Ba\n0.250608 0.709041 0.158879 Ba\n0.750608 0.290959 0.341121 Ba\n0.249392 0.709041 0.658879 Ba\n0.770266 0.700470 0.508363 H\n0.270266 0.299530 0.991637 H\n0.257743 0.459759 0.494030 H\n0.757743 0.540241 0.005970 H\n0.242257 0.459759 0.994030 H\n0.229734 0.299530 0.491637 H\n0.742257 0.540241 0.505970 H\n0.729734 0.700470 0.008363 H\n0.077426 0.718845 0.928425 C\n0.421337 0.163252 0.921603 C\n0.577426 0.281155 0.571575 C\n0.590877 0.146817 0.213714 C\n0.587255 0.698192 0.709784 C\n0.909123 0.146817 0.713714 C\n0.412745 0.301808 0.290216 C\n0.078663 0.163252 0.421603 C\n0.922574 0.281155 0.071575 C\n0.921337 0.836748 0.578397 C\n0.422574 0.718845 0.428425 C\n0.090877 0.853183 0.286286 C\n0.912745 0.698192 0.209784 C\n0.087255 0.301808 0.790216 C\n0.409123 0.853183 0.786286 C\n0.578663 0.836748 0.078397 C\n0.837236 0.084010 0.678928 S\n0.153901 0.206017 0.349698 S\n0.340278 0.173235 0.322859 S\n0.662764 0.084010 0.178928 S\n0.847878 0.174938 0.147375 S\n0.159722 0.173235 0.822859 S\n0.162764 0.915990 0.321072 S\n0.653901 0.793983 0.150302 S\n0.840278 0.826765 0.177141 S\n0.337236 0.915990 0.821072 S\n0.347878 0.825062 0.352625 S\n0.652122 0.174938 0.647375 S\n0.346099 0.206017 0.849698 S\n0.152122 0.825062 0.852625 S\n0.659722 0.826765 0.677141 S\n0.846099 0.793983 0.650302 S\n0.651533 0.861739 0.234470 N\n0.848467 0.861739 0.734470 N\n0.348467 0.138261 0.765530 N\n0.351536 0.061694 0.267342 N\n0.148464 0.061694 0.767342 N\n0.151533 0.138261 0.265530 N\n0.851536 0.938306 0.232658 N\n0.648464 0.938306 0.732658 N\n0.247401 0.433956 0.435366 O\n0.808080 0.283967 0.033604 O\n0.691920 0.283967 0.533604 O\n0.807558 0.912424 0.534092 O\n0.672220 0.239670 0.035511 O\n0.308080 0.716033 0.466396 O\n0.670075 0.957484 0.534157 O\n0.692442 0.912424 0.034092 O\n0.252599 0.433956 0.935366 O\n0.300427 0.342152 0.233888 O\n0.199573 0.342152 0.733888 O\n0.829925 0.957484 0.034157 O\n0.170075 0.042516 0.965843 O\n0.341668 0.789557 0.261188 O\n0.172220 0.760330 0.464489 O\n0.839325 0.575979 0.741964 O\n0.841668 0.210443 0.238812 O\n0.296589 0.924601 0.733489 O\n0.327780 0.760330 0.964489 O\n0.699573 0.657848 0.766112 O\n0.192442 0.087576 0.465908 O\n0.747401 0.566044 0.064634 O\n0.800427 0.657848 0.266112 O\n0.703411 0.075399 0.266511 O\n0.191920 0.716033 0.966396 O\n0.658332 0.210443 0.738812 O\n0.752599 0.566044 0.564634 O\n0.158332 0.789557 0.761188 O\n0.827780 0.239670 0.535511 O\n0.160675 0.424021 0.258036 O\n0.203411 0.924601 0.233489 O\n0.329925 0.042516 0.465843 O\n0.339325 0.424021 0.758036 O\n0.660675 0.575979 0.241964 O\n0.307558 0.087576 0.965908 O\n0.796589 0.075399 0.766511 O\n0.538493 0.737496 0.177263 F\n0.593898 0.570631 0.686646 F\n0.923074 0.480650 0.006392 F\n0.566436 0.037043 0.991432 F\n0.951313 0.178685 0.630902 F\n0.923016 0.767638 0.513246 F\n0.423016 0.232362 0.986754 F\n0.934961 0.255780 0.984187 F\n0.401504 0.682133 0.806239 F\n0.070896 0.409064 0.661968 F\n0.545315 0.834761 0.628287 F\n0.933564 0.037043 0.491432 F\n0.963503 0.186051 0.168802 F\n0.066436 0.962957 0.508568 F\n0.076984 0.232362 0.486754 F\n0.536497 0.186051 0.668802 F\n0.425430 0.004541 0.658597 F\n0.429104 0.409064 0.161968 F\n0.423074 0.519350 0.493608 F\n0.961507 0.737496 0.677263 F\n0.576926 0.480650 0.506392 F\n0.901504 0.317867 0.693761 F\n0.576984 0.767638 0.013246 F\n0.925430 0.995459 0.841403 F\n0.098496 0.682133 0.306239 F\n0.406102 0.429369 0.313354 F\n0.548687 0.178685 0.130902 F\n0.036497 0.813949 0.831198 F\n0.454685 0.165239 0.371713 F\n0.433564 0.962957 0.008568 F\n0.434961 0.744220 0.515813 F\n0.570896 0.590936 0.838032 F\n0.906102 0.570631 0.186646 F\n0.074570 0.004541 0.158597 F\n0.048687 0.821315 0.369098 F\n0.451313 0.821315 0.869098 F\n0.565039 0.255780 0.484187 F\n0.929104 0.590936 0.338032 F\n0.045315 0.165239 0.871713 F\n0.065039 0.744220 0.015813 F\n0.463503 0.813949 0.331198 F\n0.574570 0.995459 0.341403 F\n0.954685 0.834761 0.128287 F\n0.093898 0.429369 0.813354 F\n0.598496 0.317867 0.193761 F\n0.076926 0.519350 0.993608 F\n0.461507 0.262504 0.822737 F\n0.038493 0.262504 0.322737 F\n",
"nsites": 136,
"nelements": 7,
"elements": [
"Ba",
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "Ba-C-F-H-N-O-S",
"density": 2.3711065214098435,
"density_atomic": 0.06784058810288829,
"volume": 2004.6996024524417,
"volume_molar": 8.87689940256224,
"formula_full": "Ba4 H8 C16 S16 N8 O36 F48",
"formula_reduced": "BaH2C4S4N2(O3F4)3",
"formula_anonymous": "AB2C2D4E4F9G12",
"energy": -813.32700487,
"energy_per_atom": -5.9803456240441175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -763.53100487,
"band_gap": 6.091,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0198901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.559000Z",
"spacegroup": 14
}
]
}