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{
"id": "mp-1196075",
"created_at": "2022-09-04T14:39:45.855002Z",
"structure_string": "Si20 H114 C38\n1.0\n10.376619 0.000000 0.000000\n-5.073701 13.293831 0.000000\n-2.644989 -5.787709 14.672013\nSi H C\n20 114 38\ndirect\n0.621188 0.395132 0.699362 Si\n0.378812 0.604868 0.300638 Si\n0.877345 0.492413 0.729539 Si\n0.122655 0.507587 0.270461 Si\n0.952638 0.667722 0.721761 Si\n0.047362 0.332278 0.278239 Si\n0.883951 0.780474 0.824441 Si\n0.116049 0.219526 0.175559 Si\n0.637715 0.690180 0.807748 Si\n0.362285 0.309820 0.192252 Si\n0.566105 0.514019 0.813596 Si\n0.433895 0.485981 0.186404 Si\n0.527168 0.199858 0.674361 Si\n0.472832 0.800142 0.325639 Si\n0.504477 0.090321 0.517902 Si\n0.495523 0.909679 0.482098 Si\n0.665311 0.171749 0.792749 Si\n0.334689 0.828251 0.207251 Si\n0.285819 0.144395 0.687225 Si\n0.714181 0.855605 0.312775 Si\n0.562801 0.362277 0.531006 H\n0.437199 0.637723 0.468994 H\n0.414579 0.366107 0.571879 H\n0.585421 0.633893 0.428121 H\n0.566756 0.488107 0.593801 H\n0.433244 0.511893 0.406199 H\n0.940169 0.342637 0.653719 H\n0.059831 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0.851210 H\n0.117144 0.038693 0.148790 H\n0.471879 0.734693 0.893496 H\n0.528121 0.265307 0.106504 H\n0.642034 0.775773 0.972278 H\n0.357966 0.224227 0.027722 H\n0.620386 0.853753 0.906090 H\n0.379614 0.146247 0.093910 H\n0.526857 0.766291 0.708730 H\n0.473143 0.233709 0.291270 H\n0.571044 0.666942 0.641050 H\n0.428956 0.333058 0.358950 H\n0.414547 0.627150 0.678265 H\n0.585453 0.372850 0.321735 H\n0.352154 0.530462 0.854830 H\n0.647846 0.469538 0.145170 H\n0.305056 0.466930 0.734832 H\n0.694944 0.533070 0.265168 H\n0.314921 0.392136 0.806114 H\n0.685079 0.607864 0.193886 H\n0.597518 0.458577 0.948614 H\n0.402482 0.541423 0.051386 H\n0.767314 0.549560 0.948941 H\n0.232686 0.450440 0.051059 H\n0.642828 0.598977 0.984225 H\n0.357172 0.401023 0.015775 H\n0.321885 0.040558 0.370479 H\n0.678115 0.959442 0.629521 H\n0.234712 0.031090 0.456522 H\n0.765288 0.968910 0.543478 H\n0.336980 0.159766 0.453192 H\n0.663020 0.840234 0.546808 H\n0.662663 0.250636 0.489932 H\n0.337337 0.749364 0.510068 H\n0.761801 0.177091 0.514099 H\n0.238199 0.822909 0.485901 H\n0.634392 0.127809 0.405477 H\n0.365608 0.872191 0.594523 H\n0.470461 0.024114 0.816470 H\n0.529539 0.975886 0.183530 H\n0.545187 0.967252 0.734350 H\n0.454813 0.032748 0.265650 H\n0.642733 0.025653 0.851965 H\n0.357267 0.974347 0.148035 H\n0.904152 0.168893 0.833247 H\n0.095848 0.831107 0.166753 H\n0.840114 0.130168 0.713042 H\n0.159886 0.869832 0.286958 H\n0.914686 0.268628 0.784760 H\n0.085314 0.731372 0.215240 H\n0.763350 0.354614 0.916725 H\n0.236650 0.645386 0.083275 H\n0.600256 0.264728 0.926524 H\n0.399744 0.735272 0.073476 H\n0.763970 0.253090 0.960726 H\n0.236030 0.746910 0.039274 H\n0.184763 0.184184 0.817293 H\n0.815237 0.815816 0.182707 H\n0.319126 0.138835 0.844785 H\n0.680874 0.861165 0.155215 H\n0.370907 0.273920 0.850750 H\n0.629093 0.726080 0.149250 H\n0.234716 0.285295 0.638205 H\n0.765284 0.714705 0.361795 H\n0.143783 0.155885 0.549984 H\n0.856217 0.844115 0.450016 H\n0.077495 0.186683 0.644757 H\n0.922505 0.813317 0.355243 H\n0.156761 0.956735 0.566621 H\n0.843239 0.043265 0.433379 H\n0.216999 0.950712 0.674889 H\n0.783001 0.049288 0.325111 H\n0.064793 0.978930 0.648975 H\n0.935207 0.021070 0.351025 H\n0.532791 0.403678 0.588316 C\n0.467209 0.596322 0.411684 C\n0.952611 0.419372 0.646118 C\n0.047389 0.580628 0.353882 C\n0.983610 0.512499 0.847157 C\n0.016390 0.487501 0.152843 C\n0.885269 0.660973 0.601239 C\n0.114731 0.339027 0.398761 C\n0.158404 0.729215 0.751936 C\n0.841596 0.270785 0.248064 C\n0.994492 0.819904 0.946270 C\n0.005508 0.180096 0.053730 C\n0.919776 0.911652 0.803875 C\n0.080224 0.088348 0.196125 C\n0.589152 0.770916 0.904711 C\n0.410848 0.229084 0.095289 C\n0.527274 0.686789 0.698375 C\n0.472726 0.313211 0.301625 C\n0.365193 0.470980 0.800027 C\n0.634807 0.529020 0.199973 C\n0.652135 0.531940 0.935032 C\n0.347865 0.468060 0.064968 C\n0.332595 0.078939 0.442711 C\n0.667405 0.921061 0.557289 C\n0.656176 0.169317 0.478843 C\n0.343824 0.830683 0.521157 C\n0.570748 0.033775 0.798420 C\n0.429252 0.966225 0.201580 C\n0.848179 0.186285 0.778927 C\n0.151821 0.813715 0.221073 C\n0.701039 0.271030 0.909953 C\n0.298961 0.728970 0.090047 C\n0.291476 0.190143 0.811777 C\n0.708524 0.809857 0.188223 C\n0.176489 0.198874 0.624092 C\n0.823511 0.801126 0.375908 C\n0.172138 0.993171 0.639781 C\n0.827862 0.006829 0.360219 C\n",
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"elements": [
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"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9295903798215616,
"density_atomic": 0.08498312939358257,
"volume": 2023.9311170034227,
"volume_molar": 7.086277950662001,
"formula_full": "Si20 H114 C38",
"formula_reduced": "Si10(H3C)19",
"formula_anonymous": "A10B19C57",
"energy": -876.44021058,
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"band_gap": 3.123,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:34:27.459000Z",
"spacegroup": 2
},
{
"id": "mp-686128",
"created_at": "2022-09-04T14:45:13.400265Z",
"structure_string": "Bi30 Ru32 O110\n1.0\n6.337399 0.011499 3.678204\n2.123407 6.006669 3.678031\n0.099143 0.068155 58.679951\nBi Ru O\n30 32 110\ndirect\n0.461375 0.501092 0.004562 Bi\n0.474390 0.511214 0.064333 Bi\n0.474451 0.999705 0.064334 Bi\n0.501069 0.501736 0.124420 Bi\n0.507564 0.505327 0.185911 Bi\n0.507579 -0.000156 0.185906 Bi\n0.523150 0.500029 0.247090 Bi\n0.501998 0.500802 0.311701 Bi\n0.502487 0.501161 0.374392 Bi\n0.502041 0.003509 0.311705 Bi\n0.005023 0.507213 0.310064 Bi\n0.501123 0.500177 0.437250 Bi\n0.000122 0.500197 0.562435 Bi\n0.500095 0.500272 0.499917 Bi\n0.501132 0.000616 0.437254 Bi\n0.500297 0.000132 0.562428 Bi\n0.000780 0.501210 0.437089 Bi\n0.500303 0.500138 0.562430 Bi\n0.000049 0.499930 0.687513 Bi\n0.500052 0.500087 0.624973 Bi\n0.499814 0.000023 0.687527 Bi\n0.499792 0.499945 0.687527 Bi\n0.998927 0.498454 0.813032 Bi\n0.499926 0.499872 0.750043 Bi\n0.498337 0.999130 0.812906 Bi\n0.498364 0.499354 0.812911 Bi\n0.496349 0.498333 0.875878 Bi\n0.493778 0.994058 0.939441 Bi\n0.493749 0.496673 0.939445 Bi\n0.991817 0.489626 0.941119 Bi\n0.994301 0.998205 0.001146 Ru\n0.501711 0.997932 0.000300 Ru\n0.999493 0.998537 0.125461 Ru\n0.996109 0.003255 0.062181 Ru\n0.503162 0.999524 0.124713 Ru\n0.005749 0.002349 0.248970 Ru\n0.994293 0.498376 0.001144 Ru\n0.001649 0.999565 0.312400 Ru\n0.503267 0.000441 0.249469 Ru\n0.999516 0.498284 0.125458 Ru\n0.000015 0.000284 0.499949 Ru\n0.999488 -0.000110 0.187595 Ru\n0.005755 0.500126 0.248970 Ru\n0.500006 0.000039 0.499987 Ru\n-0.000153 -0.000059 0.625047 Ru\n0.500038 0.001011 0.374742 Ru\n0.000793 0.000066 0.437379 Ru\n0.000425 0.500438 0.374704 Ru\n0.999748 0.999882 0.687565 Ru\n0.499812 -0.000109 0.625051 Ru\n0.000447 0.001507 0.374703 Ru\n0.000093 0.000022 0.562481 Ru\n0.000010 0.500086 0.499949 Ru\n-0.000153 0.499840 0.625048 Ru\n0.499996 0.999758 0.750060 Ru\n0.500402 0.998691 0.875282 Ru\n0.999762 0.499985 0.750077 Ru\n0.999231 0.999908 0.812625 Ru\n0.999751 0.999678 0.750077 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"density": 8.390758813418225,
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"volume": 2229.0742707439763,
"volume_molar": 7.8045343156480085,
"formula_full": "Bi30 Ru32 O110",
"formula_reduced": "Bi15Ru16O55",
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"energy": -1222.07008075,
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"updated_at": "2021-11-28T01:36:58.985000Z",
"spacegroup": 8
},
{
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"elements": [
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"updated_at": "2021-11-28T01:38:11.209000Z",
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},
{
"id": "mp-1221694",
"created_at": "2022-09-04T14:48:16.532386Z",
"structure_string": "Na4 Sr24 H68 Pd8 O68\n1.0\n0.000000 -0.022112 -7.034946\n0.000000 -13.681591 -0.042642\n-19.760092 0.000000 0.000000\nNa Sr H Pd O\n4 24 68 8 68\ndirect\n0.247886 0.251906 0.999793 Na\n0.752114 0.248094 0.499793 Na\n0.752114 0.748094 0.000207 Na\n0.247886 0.751906 0.500207 Na\n0.064357 0.448887 0.913344 Sr\n0.562174 0.056790 0.583575 Sr\n0.935643 0.051113 0.413344 Sr\n0.437826 0.443210 0.083575 Sr\n0.935643 0.551113 0.086656 Sr\n0.437826 0.943210 0.416425 Sr\n0.064357 0.948887 0.586656 Sr\n0.562174 0.556790 0.916425 Sr\n0.448411 0.252196 0.714111 Sr\n0.948106 0.248858 0.785829 Sr\n0.551589 0.247804 0.214111 Sr\n0.051894 0.251142 0.285829 Sr\n0.551589 0.747804 0.285889 Sr\n0.051894 0.751142 0.214171 Sr\n0.448411 0.752196 0.785889 Sr\n0.948106 0.748858 0.714171 Sr\n0.082427 0.064099 0.914691 Sr\n0.582933 0.435649 0.585612 Sr\n0.917573 0.435901 0.414691 Sr\n0.417067 0.064351 0.085612 Sr\n0.917573 0.935901 0.085309 Sr\n0.417067 0.564351 0.414388 Sr\n0.082427 0.564099 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"updated_at": "2021-11-28T01:38:54.805000Z",
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},
{
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{
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{
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C\n0.779342 0.902976 0.307093 C\n0.773482 0.143969 0.633874 C\n0.273482 0.643969 0.866126 C\n0.602745 0.705472 0.002393 C\n0.023321 0.790738 0.045589 C\n0.377085 0.781691 0.154935 C\n0.285278 0.130783 0.553730 C\n0.177567 0.055777 0.565684 C\n0.315433 0.364479 0.505580 C\n0.269693 0.277050 0.399721 C\n0.769904 0.801648 0.848038 C\n0.103055 0.504110 0.144417 C\n0.683106 0.261515 0.261263 C\n0.134521 0.635457 0.963990 C\n0.513897 0.660482 0.268327 C\n0.986103 0.839518 0.768327 C\n0.622915 0.218309 0.845065 C\n0.122915 0.718309 0.654935 C\n0.634521 0.135457 0.536010 C\n0.269904 0.301648 0.651962 C\n0.551407 0.414557 0.628354 C\n0.877085 0.281691 0.345065 C\n0.051407 0.914557 0.871646 C\n0.865479 0.364543 0.036010 C\n0.475918 0.057681 0.794380 C\n0.975918 0.557681 0.705620 C\n0.218045 0.690125 0.415661 C\n0.726518 0.356031 0.133874 C\n0.948593 0.085443 0.128354 C\n0.730096 0.698352 0.348038 C\n0.822433 0.944223 0.434316 C\n0.316894 0.738485 0.738737 C\n0.365479 0.864543 0.463990 C\n0.524082 0.942319 0.205620 C\n0.102745 0.205472 0.497607 C\n0.279342 0.402976 0.192907 C\n0.184567 0.135521 0.005580 C\n0.523321 0.290738 0.454411 C\n0.024082 0.442319 0.294380 C\n0.749632 0.433701 0.293847 C\n0.926346 0.424043 0.847795 O\n0.243087 0.302125 0.354546 O\n0.868880 0.496710 0.698465 O\n0.361753 0.606262 0.851678 O\n0.307721 0.118648 0.446924 O\n0.484004 0.695116 0.985946 O\n0.627108 0.121810 0.071652 O\n0.573145 0.488478 0.929244 O\n0.857872 0.167804 0.941928 O\n0.686257 0.559755 0.479290 O\n0.071739 0.709081 0.251987 O\n0.860809 0.908680 0.268585 O\n0.926855 0.011522 0.429244 O\n0.426346 0.924043 0.652205 O\n0.426855 0.511522 0.070756 O\n0.320559 0.512900 0.696641 O\n0.984004 0.195116 0.514054 O\n0.368880 0.996710 0.801535 O\n0.139191 0.091320 0.731415 O\n0.179441 0.987100 0.196641 O\n0.138247 0.893738 0.351678 O\n0.389727 0.512429 0.392430 O\n0.131120 0.503290 0.301535 O\n0.861753 0.106262 0.648322 O\n0.186257 0.059755 0.020710 O\n0.631120 0.003290 0.198465 O\n0.110273 0.987571 0.892430 O\n0.127108 0.621810 0.428348 O\n0.192278 0.381352 0.946924 O\n0.571739 0.209081 0.248013 O\n0.743087 0.802125 0.145454 O\n0.756913 0.697875 0.645454 O\n0.679441 0.487100 0.303359 O\n0.573654 0.075957 0.347795 O\n0.872892 0.378190 0.571652 O\n0.994889 0.870057 0.721694 O\n0.813743 0.940245 0.979290 O\n0.515996 0.304884 0.014054 O\n0.313743 0.440245 0.520710 O\n0.357872 0.667804 0.558072 O\n0.372892 0.878190 0.928348 O\n0.370319 0.901948 0.508602 O\n0.351017 0.195306 0.145085 O\n0.692279 0.881352 0.553076 O\n0.428261 0.790919 0.751987 O\n0.648983 0.804694 0.854915 O\n0.889727 0.012429 0.107570 O\n0.494889 0.370057 0.778306 O\n0.073145 0.988478 0.570756 O\n0.870319 0.401948 0.991398 O\n0.928261 0.290919 0.748013 O\n0.142128 0.832196 0.058072 O\n0.256913 0.197875 0.854546 O\n0.110358 0.760742 0.613252 O\n0.610273 0.487571 0.607570 O\n0.639191 0.591320 0.768585 O\n0.629681 0.098052 0.491398 O\n0.851017 0.695306 0.354915 O\n0.360809 0.408680 0.231415 O\n0.005111 0.129943 0.278306 O\n0.889642 0.239258 0.386748 O\n0.148983 0.304694 0.645085 O\n0.129681 0.598052 0.008602 O\n0.807721 0.618648 0.053076 O\n0.610358 0.260742 0.886748 O\n0.073654 0.575957 0.152205 O\n0.389642 0.739258 0.113252 O\n0.505111 0.629943 0.221694 O\n0.638247 0.393738 0.148322 O\n0.015996 0.804884 0.485946 O\n0.642128 0.332196 0.441928 O\n0.820559 0.012900 0.803359 O\n",
"nsites": 172,
"nelements": 5,
"elements": [
"Cr",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Fe-O-P",
"density": 1.8561302265137558,
"density_atomic": 0.05711772243588443,
"volume": 3011.324553304323,
"volume_molar": 10.543383915141138,
"formula_full": "Cr4 Fe16 P8 C72 O72",
"formula_reduced": "CrFe4P2(CO)18",
"formula_anonymous": "AB2C4D18E18",
"energy": -1320.471004,
"energy_per_atom": -7.677157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1226.915004,
"band_gap": 0.6632,
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"is_magnetic": true,
"total_magnetization": 7.9762675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.496000Z",
"spacegroup": 14
},
{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-Cd-H-P-Si",
"density": 1.538544389200465,
"density_atomic": 0.07621265438514395,
"volume": 2256.8430582510687,
"volume_molar": 7.901759633730706,
"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
"formula_reduced": "CdSi3PH27C9Br2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -852.8962813300001,
"energy_per_atom": -4.95869931005814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -848.62428133,
"band_gap": 3.6784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
},
{
"id": "mp-1197646",
"created_at": "2022-09-04T14:45:37.371763Z",
"structure_string": "Ba24 Te40 Br8 O100\n1.0\n11.674292 0.000000 0.000000\n0.000000 15.780302 9.410757\n-0.000000 -15.780302 9.410757\nBa Te Br O\n24 40 8 100\ndirect\n0.500000 0.518366 0.518366 Ba\n-0.000000 0.018366 0.018366 Ba\n0.500000 0.009617 0.009617 Ba\n-0.000000 0.509617 0.509617 Ba\n0.744688 0.732195 0.226031 Ba\n0.255312 0.226031 0.732195 Ba\n0.755312 0.232195 0.726031 Ba\n0.244688 0.726031 0.232195 Ba\n0.759912 0.473648 0.686889 Ba\n0.240088 0.686889 0.473648 Ba\n0.740088 0.973648 0.186889 Ba\n0.259912 0.186889 0.973648 Ba\n0.751281 0.183587 0.962756 Ba\n0.248719 0.962756 0.183587 Ba\n0.748719 0.683587 0.462756 Ba\n0.251281 0.462756 0.683587 Ba\n0.500819 0.779735 0.057835 Ba\n0.499181 0.057835 0.779735 Ba\n0.999181 0.279735 0.557835 Ba\n0.000819 0.557835 0.279735 Ba\n0.995967 0.776288 0.063152 Ba\n0.004033 0.063152 0.776288 Ba\n0.504033 0.276288 0.563152 Ba\n0.495967 0.563152 0.276288 Ba\n0.511198 0.300075 0.128390 Te\n0.488802 0.128390 0.300075 Te\n0.988802 0.800075 0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 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0.389575 O\n0.873632 0.895458 0.041915 O\n0.126368 0.041915 0.895458 O\n0.626368 0.395458 0.541915 O\n0.373632 0.541915 0.395458 O\n0.630181 0.537472 0.384726 O\n0.369819 0.384726 0.537472 O\n0.869819 0.037472 0.884726 O\n0.130181 0.884726 0.037472 O\n0.870818 0.534613 0.391812 O\n0.129182 0.391812 0.534613 O\n0.629182 0.034613 0.891812 O\n0.370818 0.891812 0.034613 O\n0.504265 0.299259 0.800037 O\n0.495735 0.800037 0.299259 O\n0.995735 0.799259 0.300037 O\n0.004265 0.300037 0.799259 O\n0.741355 0.451912 0.450632 O\n0.258645 0.450632 0.451912 O\n0.758645 0.951912 0.950632 O\n0.241355 0.950632 0.951912 O\n0.518636 0.239175 0.011141 O\n0.481364 0.011141 0.239175 O\n0.981364 0.739175 0.511141 O\n0.018636 0.511141 0.739175 O\n0.963404 0.258860 0.017058 O\n0.036596 0.017058 0.258860 O\n0.536596 0.758860 0.517058 O\n0.463404 0.517058 0.758860 O\n0.767928 0.739717 0.003451 O\n0.232072 0.003451 0.739717 O\n0.732072 0.239717 0.503451 O\n0.267928 0.503451 0.239717 O\n0.777653 0.491062 0.236539 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"elements": [
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"density": 5.095071765243394,
"density_atomic": 0.0496052941950532,
"volume": 3467.371835830225,
"volume_molar": 12.140117013156527,
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"updated_at": "2021-11-28T01:37:03.923000Z",
"spacegroup": 41
},
{
"id": "mp-707888",
"created_at": "2022-09-04T14:46:01.440051Z",
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C\n0.115344 0.361519 0.191831 C\n0.262276 0.868130 0.760995 N\n0.762276 0.131870 0.739005 N\n0.737724 0.131870 0.239005 N\n0.237724 0.868130 0.260995 N\n0.270599 0.433373 0.659939 N\n0.770599 0.566627 0.840061 N\n0.729401 0.566627 0.340061 N\n0.229401 0.433373 0.159939 N\n0.268880 0.668774 0.430627 N\n0.768880 0.331226 0.069373 N\n0.731120 0.331226 0.569373 N\n0.231120 0.668774 0.930627 N\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:17.690000Z",
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},
{
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}