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{
"id": "mp-686514",
"created_at": "2022-09-04T14:46:03.182222Z",
"structure_string": "Co3 Bi75 O120\n1.0\n8.462862 0.000243 -2.991527\n-4.231548 7.328608 -2.992453\n-0.001034 -0.008593 53.844578\nCo Bi O\n3 75 120\ndirect\n0.999766 0.999773 0.333327 Co\n-0.000113 -0.000113 0.166667 Co\n-0.000194 -0.000201 0.000006 Co\n0.166229 0.865305 0.945506 Bi\n0.138304 0.304410 0.968181 Bi\n0.194871 0.503352 0.889680 Bi\n0.309751 0.807869 0.857326 Bi\n0.165972 0.858723 0.777687 Bi\n0.504196 0.698005 0.972982 Bi\n0.000493 0.000466 0.833437 Bi\n0.336430 0.196249 0.917578 Bi\n0.141728 0.307505 0.801321 Bi\n0.192561 0.500442 0.722382 Bi\n0.699201 0.837029 0.918093 Bi\n0.307854 0.807430 0.690308 Bi\n0.501744 0.335890 0.866025 Bi\n0.166154 0.858273 0.610952 Bi\n0.670326 0.165418 0.977574 Bi\n0.499663 0.691842 0.805606 Bi\n0.000062 0.000062 0.666667 Bi\n0.334380 0.192555 0.750087 Bi\n0.141740 0.307916 0.634535 Bi\n0.836441 0.505595 0.949893 Bi\n0.861427 0.668061 0.861648 Bi\n0.692203 0.833853 0.749931 Bi\n0.192600 0.499849 0.555646 Bi\n0.165272 0.856791 0.443653 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0.770778 O\n-0.000011 0.625081 0.666643 O\n0.241285 0.001992 0.833486 O\n0.623007 0.393923 0.958365 O\n0.237443 0.360604 0.769295 O\n0.798674 0.797299 0.966339 O\n0.999859 0.239387 0.666678 O\n0.999909 0.999980 0.706531 O\n0.385740 0.745434 0.770538 O\n0.641008 0.879020 0.877125 O\n0.254895 0.640037 0.646157 O\n0.616317 0.238128 0.893783 O\n0.377942 0.123177 0.793877 O\n0.748716 0.622880 0.899167 O\n0.122207 0.762513 0.562795 O\n0.360084 0.615004 0.706196 O\n0.374858 0.374851 0.729174 O\n-0.000193 0.999813 0.604159 O\n0.997228 0.622750 0.499482 O\n0.239324 0.999795 0.666656 O\n0.622443 0.385069 0.790946 O\n0.236977 0.359687 0.602413 O\n0.876314 0.258698 0.941031 O\n0.760208 0.760135 0.793405 O\n0.001074 0.240367 0.499847 O\n0.999704 0.999778 0.539928 O\n0.625857 0.000335 0.833851 O\n0.384676 0.744894 0.603601 O\n0.762642 0.378968 0.854139 O\n0.639950 0.877109 0.709180 O\n0.254138 0.637812 0.479195 O\n0.615682 0.237893 0.726823 O\n0.377829 0.122909 0.627138 O\n0.745206 0.622496 0.730920 O\n0.124325 0.770018 0.395995 O\n0.359915 0.614679 0.539456 O\n0.375541 0.375451 0.562556 O\n0.996993 0.996969 0.436685 O\n0.999085 0.606891 0.332769 O\n0.239685 0.999236 0.499843 O\n0.622030 0.384871 0.624154 O\n0.227879 0.353716 0.434167 O\n0.877553 0.255219 0.773478 O\n0.760796 0.760725 0.626803 O\n0.000201 0.202568 0.333277 O\n0.999266 0.000642 0.366994 O\n0.625227 0.000134 0.666691 O\n0.377997 0.738796 0.435836 O\n0.763092 0.377950 0.687176 O\n0.639391 0.876764 0.542387 O\n0.256247 0.643309 0.312116 O\n0.376264 0.121328 0.460049 O\n0.614352 0.236686 0.559855 O\n0.744833 0.621671 0.564038 O\n0.354956 0.612353 0.371333 O\n0.124840 0.768928 0.230352 O\n0.389629 0.389387 0.397759 O\n-0.000116 -0.000227 0.268152 O\n0.000223 0.609291 0.166702 O\n0.202013 0.998372 0.333353 O\n0.616266 0.378254 0.456208 O\n0.230596 0.355563 0.268791 O\n0.876957 0.254746 0.606510 O\n0.759136 0.760335 0.459803 O\n0.999908 0.201500 0.166619 O\n-0.000025 0.000091 0.200254 O\n0.622694 0.997280 0.499432 O\n0.385488 0.742125 0.269365 O\n0.761407 0.376736 0.520117 O\n0.643732 0.872816 0.374968 O\n0.257810 0.644115 0.145842 O\n0.382391 0.125005 0.294740 O\n0.612513 0.230129 0.392303 O\n0.738644 0.616141 0.396063 O\n0.125936 0.769299 0.063968 O\n0.355980 0.613782 0.205118 O\n0.390806 0.390884 0.231766 O\n0.002842 0.610230 0.000490 O\n0.000285 0.000207 0.101567 O\n0.201786 0.000194 0.166715 O\n0.616844 0.385898 0.290280 O\n0.231234 0.356539 0.102395 O\n0.875430 0.253619 0.439551 O\n0.796928 0.797028 0.299477 O\n0.998253 0.201894 0.999980 O\n0.000166 0.000066 0.033856 O\n0.607291 -0.000098 0.332843 O\n0.386814 0.742726 0.102981 O\n0.769471 0.381343 0.353870 O\n0.643940 0.875025 0.209540 O\n0.383074 0.125272 0.128216 O\n0.613352 0.230453 0.225900 O\n0.742165 0.616859 0.230938 O\n0.356560 0.613947 0.038593 O\n0.390861 0.390973 0.065182 O\n0.202906 0.000539 0.000056 O\n0.617787 0.386702 0.123794 O\n0.874260 0.256933 0.273756 O\n0.798569 0.798453 0.133080 O\n0.609078 0.000011 0.166632 O\n0.769061 0.382756 0.187491 O\n0.644215 0.875160 0.043053 O\n0.614399 0.231726 0.059577 O\n0.742814 0.617847 0.064542 O\n0.875056 0.257955 0.107433 O\n0.610275 0.002469 0.000564 O\n0.770614 0.383551 0.021217 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Co",
"Bi",
"O"
],
"chemical_system": "Bi-Co-O",
"density": 8.836907062070892,
"density_atomic": 0.059295625845513,
"volume": 3339.200778753278,
"volume_molar": 10.15612985634033,
"formula_full": "Co3 Bi75 O120",
"formula_reduced": "Co(Bi5O8)5",
"formula_anonymous": "AB25C40",
"energy": -1220.5742336,
"energy_per_atom": -6.1645163313131315,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1133.2202336,
"band_gap": 0.4025000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9068606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.674000Z",
"spacegroup": 5
},
{
"id": "mp-1202135",
"created_at": "2022-09-04T14:42:09.209497Z",
"structure_string": "H96 Pt2 C64 S8 N12 O16\n1.0\n0.000000 11.159224 0.000000\n0.007800 0.000000 14.372562\n13.595877 0.000000 -3.866697\nH Pt C S N O\n96 2 64 8 12 16\ndirect\n0.815999 0.646407 0.029738 H\n0.315999 0.853593 0.970262 H\n0.184001 0.353593 0.970262 H\n0.684001 0.146407 0.029738 H\n0.693480 0.727247 0.074987 H\n0.193480 0.772753 0.925013 H\n0.306520 0.272753 0.925013 H\n0.806520 0.227247 0.074987 H\n0.689849 0.605553 0.083774 H\n0.189849 0.894447 0.916226 H\n0.310151 0.394447 0.916226 H\n0.810151 0.105553 0.083774 H\n0.495282 0.612479 0.867957 H\n0.995282 0.887521 0.132043 H\n0.504718 0.387521 0.132043 H\n0.004718 0.112479 0.867957 H\n0.490267 0.580032 0.981685 H\n0.990267 0.919968 0.018315 H\n0.509733 0.419968 0.018315 H\n0.009733 0.080032 0.981685 H\n0.502445 0.704236 0.982657 H\n0.002445 0.795764 0.017343 H\n0.497555 0.295764 0.017343 H\n0.997555 0.204236 0.982657 H\n0.369390 0.646359 0.140207 H\n0.869390 0.853641 0.859793 H\n0.630610 0.353641 0.859793 H\n0.130610 0.146359 0.140207 H\n0.471344 0.726260 0.221172 H\n0.971344 0.773740 0.778828 H\n0.528656 0.273740 0.778828 H\n0.028656 0.226260 0.221172 H\n0.465911 0.600940 0.218537 H\n0.965911 0.899060 0.781463 H\n0.534089 0.399060 0.781463 H\n0.034089 0.100940 0.218537 H\n0.424623 0.652143 0.400400 H\n0.924623 0.847857 0.599600 H\n0.575377 0.347857 0.599600 H\n0.075377 0.152143 0.400400 H\n0.422766 0.777179 0.403603 H\n0.922766 0.722821 0.596397 H\n0.577234 0.222821 0.596397 H\n0.077234 0.277179 0.403603 H\n0.293690 0.723805 0.442559 H\n0.793690 0.776195 0.557441 H\n0.706310 0.276195 0.557441 H\n0.206310 0.223805 0.442559 H\n0.876145 0.556455 0.478517 H\n0.376145 0.943545 0.521483 H\n0.123855 0.443545 0.521483 H\n0.623855 0.056455 0.478517 H\n0.934195 0.523572 0.354946 H\n0.434195 0.976428 0.645054 H\n0.065805 0.476428 0.645054 H\n0.565805 0.023572 0.354946 H\n0.819559 0.614279 0.389454 H\n0.319559 0.885721 0.610546 H\n0.180441 0.385721 0.610546 H\n0.680441 0.114279 0.389454 H\n0.621139 0.565883 0.439712 H\n0.121139 0.934117 0.560288 H\n0.378861 0.434117 0.560288 H\n0.878861 0.065883 0.439712 H\n0.587737 0.439520 0.418261 H\n0.087737 0.060480 0.581739 H\n0.412263 0.560480 0.581739 H\n0.912263 0.939520 0.418261 H\n0.689213 0.499837 0.515697 H\n0.189213 0.000163 0.484303 H\n0.310787 0.500163 0.484303 H\n0.810787 0.999837 0.515697 H\n0.796492 0.442720 0.219347 H\n0.296492 0.057280 0.780653 H\n0.203508 0.557280 0.780653 H\n0.703508 0.942720 0.219347 H\n0.648435 0.408135 0.249760 H\n0.148435 0.091865 0.750240 H\n0.351565 0.591865 0.750240 H\n0.851565 0.908135 0.249760 H\n0.685163 0.533230 0.266129 H\n0.185163 0.966770 0.733871 H\n0.314837 0.466770 0.733871 H\n0.814837 0.033230 0.266129 H\n0.838084 0.379157 0.450688 H\n0.338084 0.120843 0.549312 H\n0.161916 0.620843 0.549312 H\n0.661916 0.879157 0.450688 H\n0.742644 0.318599 0.349514 H\n0.242644 0.181401 0.650486 H\n0.257356 0.681401 0.650486 H\n0.757356 0.818599 0.349514 H\n0.889763 0.359773 0.326777 H\n0.389763 0.140227 0.673223 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C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n",
"nsites": 198,
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"elements": [
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"C",
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"N",
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"chemical_system": "C-H-N-O-Pt-S",
"density": 1.4742060326354038,
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"volume_molar": 6.633277271886249,
"formula_full": "H96 Pt2 C64 S8 N12 O16",
"formula_reduced": "H48PtC32S4(N3O4)2",
"formula_anonymous": "AB4C6D8E32F48",
"energy": -1190.57706862,
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"energy_uncorrected": -1175.56106862,
"band_gap": 1.6557,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:41.123000Z",
"spacegroup": 14
},
{
"id": "mp-1199394",
"created_at": "2022-09-04T14:45:25.226501Z",
"structure_string": "Si22 H132 C44\n1.0\n9.838894 0.000000 -0.414360\n4.919447 -9.110155 -0.207180\n-0.011554 0.000000 -26.283517\nSi H C\n22 132 44\ndirect\n0.608515 0.393859 0.260323 Si\n0.002374 0.606141 0.760323 Si\n0.748887 0.156032 0.297990 Si\n0.904920 0.843968 0.797990 Si\n0.647270 0.165070 0.383547 Si\n0.812340 0.834930 0.883547 Si\n0.421823 0.397743 0.387371 Si\n0.819566 0.602257 0.887371 Si\n0.364521 0.463021 0.301300 Si\n0.827541 0.536979 0.801300 Si\n0.622869 0.431997 0.169363 Si\n0.054866 0.568003 0.669363 Si\n0.457251 0.382915 0.119349 Si\n0.840166 0.617085 0.619349 Si\n0.563457 0.682741 0.153839 Si\n0.246198 0.317259 0.653839 Si\n0.876681 0.289535 0.132245 Si\n0.166216 0.710465 0.632245 Si\n0.817035 0.153439 0.448011 Si\n0.970474 0.846561 0.948011 Si\n0.590337 0.967201 0.399846 Si\n0.557538 0.032799 0.899846 Si\n0.624089 0.621290 0.286668 H\n0.245379 0.378710 0.786668 H\n0.711308 0.477187 0.331631 H\n0.188494 0.522814 0.831631 H\n0.811326 0.471486 0.273344 H\n0.282812 0.528514 0.773344 H\n0.013753 0.078065 0.261015 H\n0.091818 0.921935 0.761015 H\n0.973437 0.202034 0.312272 H\n0.175472 0.797966 0.812272 H\n0.025657 0.014837 0.324708 H\n0.040494 0.985163 0.824708 H\n0.770748 0.907622 0.281177 H\n0.678370 0.092378 0.781177 H\n0.613235 0.048189 0.248357 H\n0.661423 0.951811 0.748357 H\n0.806119 0.987863 0.225203 H\n0.793982 0.012137 0.725203 H\n0.498236 0.512359 0.457252 H\n0.010595 0.487641 0.957252 H\n0.532161 0.573548 0.396560 H\n0.105708 0.426452 0.896560 H\n0.340399 0.643621 0.422575 H\n0.984020 0.356379 0.922575 H\n0.174175 0.508967 0.438242 H\n0.683142 0.491033 0.938242 H\n0.181882 0.363853 0.401310 H\n0.545735 0.636146 0.901310 H\n0.289063 0.324367 0.457426 H\n0.613429 0.675633 0.957426 H\n0.268227 0.354711 0.236203 H\n0.622939 0.645289 0.736203 H\n0.339672 0.233160 0.289000 H\n0.572832 0.766840 0.789000 H\n0.157189 0.393627 0.294251 H\n0.550816 0.606373 0.794251 H\n0.106499 0.679720 0.316311 H\n0.786219 0.320280 0.816311 H\n0.248427 0.740020 0.309556 H\n0.988447 0.259980 0.809556 H\n0.183948 0.689242 0.254941 H\n0.873191 0.310758 0.754941 H\n0.405392 0.175287 0.107039 H\n0.580679 0.824713 0.607039 H\n0.594345 0.108166 0.130343 H\n0.702511 0.891834 0.630343 H\n0.430443 0.190826 0.172958 H\n0.621269 0.809174 0.672958 H\n0.220092 0.588759 0.163437 H\n0.808852 0.411241 0.663437 H\n0.214015 0.606595 0.096153 H\n0.820610 0.393405 0.596153 H\n0.172276 0.474961 0.126741 H\n0.647237 0.525039 0.626741 H\n0.445996 0.325392 0.029965 H\n0.771389 0.674608 0.529965 H\n0.462482 0.488532 0.032381 H\n0.951014 0.511468 0.532381 H\n0.628876 0.314451 0.038446 H\n0.943327 0.685549 0.538446 H\n0.289383 0.822190 0.186045 H\n0.111573 0.177810 0.686045 H\n0.415957 0.790324 0.236728 H\n0.206281 0.209676 0.736728 H\n0.387181 0.928115 0.190533 H\n0.315296 0.071885 0.690533 H\n0.497422 0.850065 0.079825 H\n0.347487 0.149935 0.579825 H\n0.582201 0.666168 0.057689 H\n0.248368 0.333832 0.557689 H\n0.385427 0.756993 0.079969 H\n0.142420 0.243007 0.579969 H\n0.711832 0.821945 0.154699 H\n0.533777 0.178055 0.654699 H\n0.786684 0.677637 0.200154 H\n0.464320 0.322363 0.700154 H\n0.832746 0.639087 0.134198 H\n0.471833 0.360913 0.634198 H\n0.021930 0.305217 0.055915 H\n0.327147 0.694783 0.555915 H\n0.837089 0.337266 0.037955 H\n0.174355 0.662734 0.537955 H\n0.859000 0.480162 0.066489 H\n0.339162 0.519838 0.566489 H\n0.957498 0.026584 0.157051 H\n0.984082 0.973416 0.657051 H\n0.845952 0.074370 0.101553 H\n0.920321 0.925630 0.601553 H\n0.040410 0.040945 0.097355 H\n0.081354 0.959055 0.597355 H\n0.139782 0.249194 0.149978 H\n0.388976 0.750806 0.649978 H\n0.999499 0.404939 0.184296 H\n0.404438 0.595061 0.684296 H\n0.049809 0.224858 0.206453 H\n0.274667 0.775142 0.706453 H\n0.003591 0.249811 0.456125 H\n0.253403 0.750189 0.956125 H\n0.914988 0.304004 0.396472 H\n0.218992 0.695996 0.896472 H\n0.812525 0.397151 0.452948 H\n0.209676 0.602849 0.952948 H\n0.069705 0.975229 0.481007 H\n0.044934 0.024771 0.981007 H\n0.959622 0.883930 0.470261 H\n0.843553 0.116070 0.970261 H\n0.056476 0.922774 0.418252 H\n0.979250 0.077226 0.918252 H\n0.641846 0.144673 0.520149 H\n0.786519 0.855327 0.020149 H\n0.800052 0.162748 0.542290 H\n0.962801 0.837252 0.042290 H\n0.638637 0.317724 0.517366 H\n0.956361 0.682276 0.017366 H\n0.757125 0.698866 0.413417 H\n0.455991 0.301134 0.913417 H\n0.783595 0.747955 0.350258 H\n0.531550 0.252045 0.850258 H\n0.876253 0.782463 0.401017 H\n0.658716 0.217537 0.901017 H\n0.473609 0.888535 0.470140 H\n0.362144 0.111465 0.970140 H\n0.600223 0.946141 0.496076 H\n0.546364 0.053859 0.996076 H\n0.413199 0.078698 0.476692 H\n0.491897 0.921302 0.976692 H\n0.324391 0.066878 0.364520 H\n0.391268 0.933122 0.864520 H\n0.468703 0.957302 0.318040 H\n0.426005 0.042698 0.818040 H\n0.420348 0.872696 0.370097 H\n0.293044 0.127304 0.870097 H\n0.696657 0.502241 0.290739 C\n0.198898 0.497759 0.790739 C\n0.960341 0.108353 0.299455 C\n0.068694 0.891647 0.799455 C\n0.732276 0.010813 0.259879 C\n0.743089 0.989187 0.759879 C\n0.453762 0.544520 0.418934 C\n0.998282 0.455480 0.918934 C\n0.250904 0.397231 0.424114 C\n0.648134 0.602769 0.924114 C\n0.275376 0.349123 0.277846 C\n0.624499 0.650877 0.777846 C\n0.212490 0.662573 0.295063 C\n0.875064 0.337427 0.795063 C\n0.474560 0.196272 0.134278 C\n0.670832 0.803728 0.634278 C\n0.246564 0.526964 0.127579 C\n0.773529 0.473036 0.627579 C\n0.505027 0.377907 0.048574 C\n0.882935 0.622093 0.548574 C\n0.398719 0.817773 0.196120 C\n0.216492 0.182227 0.696120 C\n0.501322 0.742956 0.086355 C\n0.244277 0.257044 0.586355 C\n0.740343 0.706972 0.161827 C\n0.447315 0.293028 0.661827 C\n0.898247 0.361452 0.067151 C\n0.259699 0.638548 0.567151 C\n0.933315 0.089408 0.121348 C\n0.022723 0.910592 0.621348 C\n0.029951 0.293071 0.172215 C\n0.323022 0.706929 0.672215 C\n0.893746 0.288978 0.436971 C\n0.182724 0.711022 0.936971 C\n0.991510 0.965350 0.454442 C\n0.956860 0.034650 0.954442 C\n0.713226 0.198732 0.512791 C\n0.911958 0.801268 0.012791 C\n0.769621 0.782557 0.390255 C\n0.552178 0.217443 0.890255 C\n0.512780 0.972026 0.467345 C\n0.484806 0.027974 0.967345 C\n0.436368 0.967788 0.358859 C\n0.404156 0.032212 0.858859 C\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9017618072010337,
"density_atomic": 0.08404301509649902,
"volume": 2355.9364186619728,
"volume_molar": 7.165545825652874,
"formula_full": "Si22 H132 C44",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -1009.78213804,
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"updated_at": "2021-11-28T01:37:07.114000Z",
"spacegroup": 9
},
{
"id": "mp-1228185",
"created_at": "2022-09-04T14:47:58.860181Z",
"structure_string": "Ga8 As16 H102 C32 S36 O3\n1.0\n10.222926 0.000404 0.005931\n0.000512 12.891513 0.002519\n0.013752 0.004492 23.888911\nGa As H C S O\n8 16 102 32 36 3\ndirect\n0.000809 0.539197 0.601984 Ga\n0.499078 0.460828 0.102101 Ga\n0.500644 0.960883 0.398036 Ga\n0.998705 0.038800 0.897426 Ga\n0.223673 0.736654 0.644463 Ga\n0.276617 0.264613 0.144690 Ga\n0.723457 0.764790 0.355439 Ga\n0.777089 0.234892 0.855294 Ga\n0.079917 0.573548 0.746270 As\n0.420453 0.426631 0.246475 As\n0.579557 0.926701 0.253633 As\n0.921089 0.073118 0.753547 As\n0.435397 0.934498 0.693277 As\n0.063885 0.064606 0.194007 As\n0.936136 0.564622 0.305996 As\n0.563678 0.434516 0.805758 As\n0.785799 0.347675 0.551040 As\n0.714309 0.652363 0.051151 As\n0.285753 0.152357 0.448984 As\n0.213838 0.847800 0.949151 As\n0.282525 0.594512 0.520892 As\n0.217609 0.405647 0.020681 As\n0.782325 0.905731 0.479402 As\n0.718008 0.094408 0.979466 As\n0.700439 0.396188 0.455251 H\n0.799747 0.603893 0.955154 H\n0.200446 0.103797 0.544819 H\n0.299711 0.896151 0.044831 H\n0.596475 0.077852 0.677565 H\n0.903138 0.921605 0.177600 H\n0.096892 0.421613 0.322442 H\n0.403003 0.578614 0.822228 H\n0.133174 0.559903 0.847628 H\n0.366619 0.440150 0.347712 H\n0.633429 0.940160 0.152344 H\n0.866312 0.059766 0.652444 H\n0.850533 0.609822 0.775288 H\n0.649813 0.389673 0.275459 H\n0.350214 0.889726 0.224561 H\n0.150100 0.110606 0.724386 H\n0.117390 0.730986 0.495794 H\n0.382594 0.268921 0.995728 H\n0.617386 0.768946 0.504296 H\n0.882586 0.231186 0.004288 H\n0.198314 0.448843 0.810028 H\n0.301477 0.551264 0.310147 H\n0.698490 0.051263 0.189862 H\n0.801378 0.948660 0.690233 H\n0.490196 0.007437 0.787889 H\n0.010308 0.991740 0.288634 H\n0.989711 0.491727 0.211385 H\n0.510206 0.508256 0.711334 H\n0.537767 0.347664 0.556269 H\n0.962283 0.652366 0.056197 H\n0.037746 0.152349 0.443799 H\n0.462364 0.847907 0.943539 H\n0.958182 0.714324 0.795874 H\n0.541711 0.285876 0.295935 H\n0.458335 0.785957 0.204110 H\n0.041858 0.214362 0.703956 H\n0.436960 0.117975 0.654358 H\n0.062954 0.881939 0.154353 H\n0.937066 0.381930 0.345691 H\n0.563126 0.616834 0.845402 H\n0.162418 0.656063 0.434997 H\n0.337763 0.343708 0.934871 H\n0.662013 0.843600 0.565198 H\n0.837686 0.156440 0.065185 H\n0.488713 0.595886 0.464153 H\n0.011441 0.404024 0.964197 H\n0.988599 0.904089 0.535832 H\n0.511354 0.095990 0.035897 H\n0.533576 0.030590 0.611774 H\n0.966638 0.969881 0.112023 H\n0.033376 0.469822 0.388002 H\n0.466265 0.530102 0.887874 H\n0.903257 0.704658 0.723960 H\n0.596611 0.295446 0.223942 H\n0.403414 0.795477 0.276092 H\n0.096490 0.204668 0.775933 H\n0.329752 0.049080 0.766970 H\n0.170739 0.950488 0.267247 H\n0.829282 0.450437 0.232781 H\n0.670543 0.549474 0.732681 H\n0.472944 0.476018 0.502500 H\n0.027074 0.523923 0.002523 H\n0.972952 0.023990 0.497481 H\n0.527217 0.976232 0.997547 H\n0.762302 0.265373 0.455785 H\n0.738504 0.734988 0.956006 H\n0.262235 0.234651 0.544231 H\n0.237884 0.765241 0.044329 H\n0.605708 0.294457 0.619249 H\n0.894192 0.705487 0.119220 H\n0.105965 0.205470 0.380782 H\n0.391880 0.794571 0.880638 H\n0.272413 0.753949 0.461464 H\n0.227587 0.245990 0.961480 H\n0.772386 0.746047 0.538555 H\n0.727498 0.254191 0.038631 H\n0.873760 0.373673 0.453605 H\n0.626383 0.626476 0.953910 H\n0.373726 0.126346 0.546329 H\n0.126442 0.873589 0.046521 H\n0.604281 0.219154 0.555560 H\n0.895740 0.780908 0.055505 H\n0.104224 0.280852 0.444477 H\n0.395818 0.719271 0.944432 H\n0.352998 0.919426 0.792643 H\n0.146815 0.080186 0.293035 H\n0.853202 0.580185 0.206997 H\n0.646908 0.419954 0.706707 H\n0.379719 0.495292 0.439902 H\n0.120213 0.504775 0.939796 H\n0.879790 0.004785 0.560214 H\n0.620002 0.995218 0.060280 H\n0.025910 0.455718 0.826291 H\n0.473970 0.544335 0.326361 H\n0.526027 0.044325 0.173645 H\n0.973804 0.955565 0.673574 H\n0.360492 0.306388 0.706697 H\n0.138782 0.693706 0.206722 H\n0.860948 0.193542 0.293232 H\n0.274921 0.343997 0.656958 H\n0.224967 0.656056 0.157091 H\n0.775109 0.156161 0.343047 H\n0.397232 0.983209 0.769080 C\n0.103035 0.016144 0.269597 C\n0.896978 0.516092 0.230428 C\n0.602894 0.483788 0.730284 C\n0.113949 0.500344 0.815814 C\n0.385869 0.499827 0.315923 C\n0.614127 0.999814 0.184111 C\n0.885720 0.000058 0.684185 C\n0.779859 0.345432 0.469329 C\n0.720500 0.654778 0.969325 C\n0.279836 0.154591 0.530678 C\n0.220355 0.845324 0.030804 C\n0.198256 0.695985 0.472515 C\n0.301806 0.303890 0.972462 C\n0.698101 0.803934 0.527586 C\n0.801757 0.196280 0.027633 C\n0.422243 0.533178 0.476605 C\n0.077775 0.466823 0.976561 C\n0.922229 0.966878 0.523447 C\n0.577839 0.033248 0.023529 C\n0.929411 0.661845 0.761894 C\n0.570621 0.338260 0.261900 C\n0.429432 0.838323 0.238131 C\n0.070728 0.161935 0.737941 C\n0.613580 0.296983 0.573628 C\n0.886467 0.703061 0.073595 C\n0.113607 0.203022 0.426408 C\n0.386431 0.797121 0.926360 C\n0.508657 0.054543 0.654470 C\n0.991134 0.945276 0.154648 C\n0.008879 0.445258 0.345382 C\n0.490583 0.554198 0.845127 C\n0.942163 0.260251 0.584319 S\n0.557582 0.739958 0.083975 S\n0.442204 0.239680 0.415510 S\n0.059118 0.758960 0.915838 S\n0.034304 0.450128 0.686016 S\n0.465232 0.549976 0.185896 S\n0.534718 0.050051 0.314078 S\n0.966349 0.950061 0.813821 S\n0.243094 0.913952 0.650124 S\n0.254362 0.087280 0.149876 S\n0.745647 0.587377 0.350030 S\n0.753591 0.412738 0.850140 S\n0.150656 0.463537 0.540075 S\n0.349473 0.536374 0.039972 S\n0.650679 0.036443 0.459825 S\n0.849801 0.963891 0.960315 S\n0.787402 0.514957 0.574417 S\n0.712511 0.485020 0.074180 S\n0.287272 0.985033 0.425631 S\n0.212247 0.014816 0.925715 S\n0.558872 0.803691 0.692155 S\n0.936330 0.193842 0.194212 S\n0.063948 0.693696 0.305551 S\n0.435050 0.306350 0.805965 S\n0.258839 0.663982 0.732738 S\n0.241481 0.336355 0.232900 S\n0.758497 0.836261 0.267061 S\n0.742141 0.163928 0.767185 S\n0.019623 0.713061 0.610561 S\n0.480439 0.286846 0.110331 S\n0.519434 0.786877 0.389498 S\n0.980502 0.213157 0.889826 S\n0.390161 0.666709 0.590051 S\n0.110222 0.334203 0.090088 S\n0.889780 0.834206 0.409986 S\n0.610509 0.165879 0.910167 S\n0.341621 0.292889 0.667134 O\n0.158495 0.707452 0.167217 O\n0.841352 0.207589 0.332698 O\n",
"nsites": 197,
"nelements": 6,
"elements": [
"Ga",
"As",
"H",
"C",
"S",
"O"
],
"chemical_system": "As-C-Ga-H-O-S",
"density": 1.8175719110411135,
"density_atomic": 0.06257356913075189,
"volume": 3148.2941238073636,
"volume_molar": 9.624096633222747,
"formula_full": "Ga8 As16 H102 C32 S36 O3",
"formula_reduced": "Ga8As16H102C32(S12O)3",
"formula_anonymous": "A3B8C16D32E36F102",
"energy": -966.6830862,
"energy_per_atom": -4.90702074213198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -946.5140862,
"band_gap": 2.5981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.385000Z",
"spacegroup": 1
},
{
"id": "mp-723248",
"created_at": "2022-09-04T14:40:17.344437Z",
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{
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{
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0.173591 H\n0.390773 0.171771 0.326409 H\n0.246056 0.432303 0.901757 H\n0.567697 0.753944 0.598243 H\n0.753944 0.567697 0.098243 H\n0.432303 0.246056 0.401757 H\n0.374878 0.512843 0.665378 H\n0.487157 0.625122 0.834622 H\n0.625122 0.487157 0.334622 H\n0.512843 0.374878 0.165378 H\n0.395937 0.434794 0.777840 H\n0.565206 0.604063 0.722160 H\n0.604063 0.565206 0.222160 H\n0.434794 0.395937 0.277840 H\n0.323668 0.392625 0.700474 H\n0.607375 0.676332 0.799526 H\n0.676332 0.607375 0.299526 H\n0.392625 0.323668 0.200474 H\n0.929180 0.602134 0.927413 H\n0.397866 0.070820 0.572587 H\n0.070820 0.397866 0.072587 H\n0.602134 0.929180 0.427413 H\n0.809849 0.706988 0.922259 H\n0.293012 0.190151 0.577741 H\n0.190151 0.293012 0.077741 H\n0.706988 0.809849 0.422259 H\n0.862800 0.633767 0.824229 H\n0.366233 0.137200 0.675771 H\n0.137200 0.366233 0.175771 H\n0.633767 0.862800 0.324229 H\n0.022187 0.790547 0.988670 H\n0.209453 0.977813 0.511330 H\n0.977813 0.209453 0.011330 H\n0.790547 0.022187 0.488670 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N\n0.056069 0.578797 0.666024 N\n0.421203 0.943931 0.833976 N\n0.943931 0.421203 0.333976 N\n0.578797 0.056069 0.166024 N\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:29.576000Z",
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},
{
"id": "mp-1198273",
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"elements": [
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],
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"updated_at": "2021-11-28T01:36:32.791000Z",
"spacegroup": 33
},
{
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}