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{
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"results": [
{
"id": "mp-1204050",
"created_at": "2022-09-04T14:47:56.873317Z",
"structure_string": "Co4 C32 N8 Cl16\n1.0\n8.447477 0.000000 0.000000\n0.000000 11.638057 0.000000\n0.000000 0.000000 17.507396\nCo C N Cl\n4 32 8 16\ndirect\n0.250000 0.221278 0.545267 Co\n0.250000 0.721278 0.954733 Co\n0.750000 0.778722 0.454733 Co\n0.750000 0.278722 0.045267 Co\n0.250000 0.159093 0.889069 C\n0.250000 0.659093 0.610931 C\n0.750000 0.840907 0.110931 C\n0.750000 0.340907 0.389069 C\n0.250000 0.148570 0.032782 C\n0.250000 0.648570 0.467218 C\n0.750000 0.851430 0.967218 C\n0.750000 0.351430 0.532782 C\n0.250000 0.478334 0.225529 C\n0.250000 0.978334 0.274471 C\n0.750000 0.521666 0.774471 C\n0.750000 0.021666 0.725529 C\n0.331647 0.163961 0.820293 C\n0.168353 0.663961 0.679707 C\n0.831647 0.836039 0.179707 C\n0.668353 0.336039 0.320293 C\n0.668353 0.836039 0.179707 C\n0.831647 0.336039 0.320293 C\n0.168353 0.163961 0.820293 C\n0.331647 0.663961 0.679707 C\n0.250000 0.304602 0.626444 C\n0.250000 0.804602 0.873556 C\n0.750000 0.695398 0.373556 C\n0.750000 0.195398 0.126444 C\n0.402574 0.508114 0.188032 C\n0.097426 0.008114 0.311968 C\n0.902574 0.491886 0.811968 C\n0.597426 0.991886 0.688032 C\n0.597426 0.491886 0.811968 C\n0.902574 0.991886 0.688032 C\n0.097426 0.508114 0.188032 C\n0.402574 0.008114 0.311968 C\n0.250000 0.153153 0.964572 N\n0.250000 0.653153 0.535428 N\n0.750000 0.846847 0.035428 N\n0.750000 0.346847 0.464572 N\n0.250000 0.532465 0.153726 N\n0.250000 0.032465 0.346274 N\n0.750000 0.467535 0.846274 N\n0.750000 0.967535 0.653726 N\n0.250000 0.050126 0.584406 Cl\n0.250000 0.550126 0.915594 Cl\n0.750000 0.949874 0.415594 Cl\n0.750000 0.449874 0.084406 Cl\n0.079336 0.346856 0.667924 Cl\n0.420664 0.846856 0.832076 Cl\n0.579336 0.653144 0.332076 Cl\n0.920664 0.153144 0.167924 Cl\n0.920664 0.653144 0.332076 Cl\n0.579336 0.153144 0.167924 Cl\n0.420664 0.346856 0.667924 Cl\n0.079336 0.846856 0.832076 Cl\n0.250000 0.335512 0.450773 Cl\n0.250000 0.835512 0.049227 Cl\n0.750000 0.664488 0.549227 Cl\n0.750000 0.164488 0.950773 Cl\n",
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"spacegroup": 62
},
{
"id": "mp-1204655",
"created_at": "2022-09-04T14:45:55.467153Z",
"structure_string": "Sr16 Sb16 Se48\n1.0\n4.210294 0.000000 0.000000\n0.000000 15.852011 0.000000\n0.000000 0.000000 33.670018\nSr Sb Se\n16 16 48\ndirect\n0.750075 0.813554 0.174905 Sr\n0.250075 0.686446 0.825095 Sr\n0.749925 0.186446 0.674905 Sr\n0.249925 0.313554 0.325095 Sr\n0.253576 0.384244 0.452353 Sr\n0.753576 0.115756 0.547647 Sr\n0.246424 0.615756 0.952353 Sr\n0.746424 0.884244 0.047647 Sr\n0.770194 0.031198 0.424032 Sr\n0.270194 0.468802 0.575968 Sr\n0.729806 0.968802 0.924032 Sr\n0.229806 0.531198 0.075968 Sr\n0.246431 0.456501 0.205178 Sr\n0.746431 0.043499 0.794822 Sr\n0.253569 0.543499 0.705178 Sr\n0.753569 0.956501 0.294822 Sr\n0.271803 0.199859 0.891307 Sb\n0.771803 0.300141 0.108693 Sb\n0.228197 0.800141 0.391307 Sb\n0.728197 0.699859 0.608693 Sb\n0.270412 0.128823 0.014688 Sb\n0.770412 0.371177 0.985312 Sb\n0.229588 0.871177 0.514688 Sb\n0.729588 0.628823 0.485312 Sb\n0.761250 0.203716 0.224831 Sb\n0.261250 0.296284 0.775169 Sb\n0.738750 0.796284 0.724831 Sb\n0.238750 0.703716 0.275169 Sb\n0.256345 0.053430 0.136239 Sb\n0.756345 0.446570 0.863761 Sb\n0.243655 0.946570 0.636239 Sb\n0.743655 0.553430 0.363761 Sb\n0.224555 0.255783 0.164874 Se\n0.724555 0.244217 0.835126 Se\n0.275445 0.744217 0.664874 Se\n0.775445 0.755783 0.335126 Se\n0.742333 0.103396 0.069370 Se\n0.242333 0.396604 0.930630 Se\n0.757667 0.896604 0.569370 Se\n0.257667 0.603396 0.430630 Se\n0.725745 0.168420 0.950352 Se\n0.225745 0.331580 0.049648 Se\n0.774255 0.831580 0.450352 Se\n0.274255 0.668420 0.549648 Se\n0.737402 0.227754 0.463844 Se\n0.237402 0.272246 0.536156 Se\n0.762598 0.772246 0.963844 Se\n0.262598 0.727754 0.036156 Se\n0.244703 0.894658 0.116048 Se\n0.744703 0.605342 0.883952 Se\n0.255297 0.105342 0.616048 Se\n0.755297 0.394658 0.383952 Se\n0.258282 0.028929 0.492419 Se\n0.758282 0.471071 0.507581 Se\n0.241718 0.971071 0.992419 Se\n0.741718 0.528929 0.007581 Se\n0.254661 0.526673 0.312637 Se\n0.754661 0.973327 0.687363 Se\n0.245339 0.473327 0.812637 Se\n0.745339 0.026673 0.187363 Se\n0.255874 0.957235 0.364353 Se\n0.755874 0.542765 0.635647 Se\n0.244126 0.042765 0.864353 Se\n0.744126 0.457235 0.135647 Se\n0.746285 0.165476 0.352129 Se\n0.246285 0.334524 0.647871 Se\n0.753715 0.834524 0.852129 Se\n0.253715 0.665476 0.147871 Se\n0.249524 0.859657 0.241793 Se\n0.749524 0.640343 0.758207 Se\n0.250476 0.140343 0.741793 Se\n0.750476 0.359657 0.258207 Se\n0.207286 0.140088 0.273312 Se\n0.707286 0.359912 0.726688 Se\n0.292714 0.859912 0.773312 Se\n0.792714 0.640088 0.226688 Se\n0.369636 0.193999 0.407767 Se\n0.869636 0.306001 0.592233 Se\n0.130364 0.806001 0.907767 Se\n0.630364 0.693999 0.092233 Se\n",
"nsites": 80,
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"elements": [
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"Sb",
"Se"
],
"chemical_system": "Sb-Se-Sr",
"density": 5.276147211705713,
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"volume": 2247.1917757468314,
"volume_molar": 16.916131485327213,
"formula_full": "Sr16 Sb16 Se48",
"formula_reduced": "SrSbSe3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:12.344000Z",
"spacegroup": 19
},
{
"id": "mp-1214849",
"created_at": "2022-09-04T14:47:56.280414Z",
"structure_string": "Ca9 Si6 W4 O28\n1.0\n7.517325 0.000000 0.000000\n-2.968166 -9.691613 0.000000\n-3.172568 0.374308 -9.854123\nCa Si W O\n9 6 4 28\ndirect\n0.792638 0.849649 0.460292 Ca\n0.207362 0.150351 0.539708 Ca\n0.661714 0.112763 0.919756 Ca\n0.338286 0.887237 0.080244 Ca\n0.888054 0.837885 0.088775 Ca\n0.111946 0.162115 0.911225 Ca\n0.299077 0.838431 0.445241 Ca\n0.700923 0.161569 0.554759 Ca\n0.000000 0.500000 0.000000 Ca\n0.414627 0.663489 0.853573 Si\n0.585373 0.336511 0.146427 Si\n0.741009 0.856078 0.748092 Si\n0.258991 0.143922 0.251908 Si\n0.158436 0.869403 0.741899 Si\n0.841564 0.130597 0.258101 Si\n0.888230 0.577323 0.387387 W\n0.111770 0.422677 0.612613 W\n0.494424 0.359355 0.784111 W\n0.505576 0.640645 0.215889 W\n0.918221 0.806567 0.720121 O\n0.081779 0.193433 0.279879 O\n0.825667 0.970191 0.872076 O\n0.174333 0.029809 0.127924 O\n0.847465 0.392124 0.494852 O\n0.152535 0.607876 0.505148 O\n0.605153 0.715439 0.799506 O\n0.394847 0.284561 0.200494 O\n0.278376 0.985126 0.864285 O\n0.721624 0.014874 0.135715 O\n0.625245 0.907486 0.603201 O\n0.374755 0.092514 0.396799 O\n0.066672 0.717576 0.046448 O\n0.933328 0.282424 0.953552 O\n0.326554 0.495511 0.818222 O\n0.673446 0.504489 0.181778 O\n0.242028 0.732382 0.775634 O\n0.757972 0.267618 0.224366 O\n0.454181 0.792753 0.292105 O\n0.545819 0.207247 0.707895 O\n0.951459 0.767864 0.317087 O\n0.048541 0.232136 0.682913 O\n0.644435 0.597488 0.405909 O\n0.355565 0.402512 0.594091 O\n0.484575 0.702595 0.017235 O\n0.515425 0.297405 0.982765 O\n0.157555 0.921939 0.590077 O\n0.842445 0.078061 0.409923 O\n",
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"formula_full": "Ca9 Si6 W4 O28",
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{
"id": "mp-30184",
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"structure_string": "H16 C28 O4\n1.0\n4.272824 0.000000 0.000000\n0.000000 8.045444 0.000000\n0.000000 4.094075 15.501611\nH C O\n16 28 4\ndirect\n0.948011 0.676438 0.750272 H\n0.448011 0.323562 0.749728 H\n0.051989 0.323562 0.249728 H\n0.551989 0.676438 0.250272 H\n0.187548 0.967046 0.706324 H\n0.687548 0.032954 0.793676 H\n0.812452 0.032954 0.293676 H\n0.312452 0.967046 0.206324 H\n0.240672 0.582918 0.508052 H\n0.740672 0.417082 0.991948 H\n0.759328 0.417082 0.491948 H\n0.259328 0.582918 0.008052 H\n0.971713 0.482334 0.650277 H\n0.471713 0.517666 0.849723 H\n0.028287 0.517666 0.349723 H\n0.528287 0.482334 0.150277 H\n0.936594 0.281719 0.312264 C\n0.802555 0.118485 0.336498 C\n0.697445 0.118485 0.836498 C\n0.197445 0.881515 0.663502 C\n0.436594 0.718281 0.187736 C\n0.013064 0.113910 0.059044 C\n0.563406 0.281719 0.812264 C\n0.063406 0.718281 0.687736 C\n0.345865 0.938993 0.583316 C\n0.513064 0.886090 0.440956 C\n0.986936 0.886090 0.940956 C\n0.486936 0.113910 0.559044 C\n0.422464 0.609973 0.131884 C\n0.922464 0.390027 0.368116 C\n0.577536 0.390027 0.868116 C\n0.077536 0.609973 0.631884 C\n0.274241 0.665606 0.052165 C\n0.845865 0.061007 0.916684 C\n0.654135 0.061007 0.416684 C\n0.154135 0.938993 0.083316 C\n0.359710 0.829855 0.526944 C\n0.859710 0.170145 0.973056 C\n0.640290 0.170145 0.473056 C\n0.140290 0.829855 0.026944 C\n0.225759 0.665606 0.552165 C\n0.725759 0.334394 0.947835 C\n0.774241 0.334394 0.447835 C\n0.302555 0.881515 0.163502 C\n0.478040 0.209194 0.608766 O\n0.978040 0.790806 0.891234 O\n0.521960 0.790806 0.391234 O\n0.021960 0.209194 0.108766 O\n",
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{
"id": "mp-21762",
"created_at": "2022-09-04T14:44:21.424970Z",
"structure_string": "Na12 Mn6 Ga6 F42\n1.0\n3.759265 -6.511238 0.000000\n3.759265 6.511238 0.000000\n0.000000 0.000000 18.434244\nNa Mn Ga F\n12 6 6 42\ndirect\n0.505661 0.886523 0.665456 Na\n0.113477 0.619138 0.998789 Na\n0.380862 0.494339 0.332122 Na\n0.619138 0.113477 0.001211 Na\n0.494339 0.380862 0.667878 Na\n0.886523 0.505661 0.334544 Na\n0.860223 0.000000 0.333333 Na\n0.000000 0.860223 0.666667 Na\n0.139777 0.139777 0.000000 Na\n0.844583 0.000000 0.833333 Na\n0.000000 0.844583 0.166667 Na\n0.155417 0.155417 0.500000 Na\n0.495564 0.836016 0.171207 Mn\n0.163984 0.659549 0.504541 Mn\n0.340451 0.504436 0.837874 Mn\n0.659549 0.163984 0.495459 Mn\n0.504436 0.340451 0.162126 Mn\n0.836016 0.495564 0.828793 Mn\n0.315124 0.000000 0.333333 Ga\n0.000000 0.315124 0.666667 Ga\n0.684876 0.684876 0.000000 Ga\n0.334674 0.000000 0.833333 Ga\n0.000000 0.334674 0.166667 Ga\n0.665326 0.665326 0.500000 Ga\n0.427016 0.047730 0.122359 F\n0.952270 0.379286 0.455692 F\n0.620714 0.572984 0.789025 F\n0.379286 0.952270 0.544308 F\n0.572984 0.620714 0.210975 F\n0.047730 0.427016 0.877641 F\n0.238982 0.187027 0.860163 F\n0.812973 0.051955 0.193497 F\n0.948045 0.761018 0.526830 F\n0.051955 0.812973 0.806503 F\n0.761018 0.948045 0.473170 F\n0.187027 0.238982 0.139837 F\n0.372151 0.074299 0.731362 F\n0.925701 0.297852 0.064696 F\n0.702148 0.627849 0.398029 F\n0.297852 0.925701 0.935304 F\n0.627849 0.702148 0.601971 F\n0.074299 0.372151 0.268638 F\n0.428646 0.811913 0.808843 F\n0.188087 0.616734 0.142176 F\n0.383266 0.571354 0.475510 F\n0.616734 0.188087 0.857824 F\n0.571354 0.383266 0.524490 F\n0.811913 0.428646 0.191157 F\n0.770084 0.198726 0.603001 F\n0.801274 0.571358 0.936334 F\n0.428642 0.229916 0.269667 F\n0.571358 0.801274 0.063666 F\n0.229916 0.428642 0.730333 F\n0.198726 0.770084 0.396999 F\n0.799997 0.942460 0.948921 F\n0.057540 0.857537 0.282254 F\n0.142463 0.200003 0.615587 F\n0.857537 0.057540 0.717746 F\n0.200003 0.142463 0.384413 F\n0.942460 0.799997 0.051079 F\n0.565607 0.425746 0.051225 F\n0.574254 0.139861 0.384558 F\n0.860139 0.434393 0.717892 F\n0.139861 0.574254 0.615442 F\n0.434393 0.860139 0.282108 F\n0.425746 0.565607 0.948775 F\n",
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"volume": 902.4472765236712,
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"formula_full": "Na12 Mn6 Ga6 F42",
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{
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"structure_string": "As4 H36 N8 O16\n1.0\n0.000000 -6.826650 0.000000\n0.001961 0.000000 -8.480482\n10.451750 0.000000 3.692269\nAs H N O\n4 36 8 16\ndirect\n0.389922 0.318387 0.251547 As\n0.889922 0.181613 0.748453 As\n0.610078 0.681613 0.748453 As\n0.110078 0.818387 0.251547 As\n0.638800 0.714967 0.503464 H\n0.138800 0.785033 0.496536 H\n0.361200 0.285033 0.496536 H\n0.861200 0.214967 0.503464 H\n0.489435 0.809163 0.420571 H\n0.989435 0.690837 0.579429 H\n0.510565 0.190837 0.579429 H\n0.010565 0.309163 0.420571 H\n0.730800 0.763281 0.376355 H\n0.230800 0.736719 0.623645 H\n0.269200 0.236719 0.623645 H\n0.769200 0.263281 0.376355 H\n0.676643 0.916081 0.517274 H\n0.176643 0.583919 0.482726 H\n0.323357 0.083919 0.482726 H\n0.823357 0.416081 0.517274 H\n0.018493 0.304604 0.123652 H\n0.518493 0.195396 0.876348 H\n0.981507 0.695396 0.876348 H\n0.481507 0.804604 0.123652 H\n0.886114 0.487648 0.170993 H\n0.386114 0.012352 0.829007 H\n0.113886 0.512352 0.829007 H\n0.613886 0.987648 0.170993 H\n0.832366 0.336034 0.028151 H\n0.332366 0.163966 0.971849 H\n0.167634 0.663966 0.971849 H\n0.667634 0.836034 0.028151 H\n0.778913 0.305861 0.169082 H\n0.278913 0.194139 0.830918 H\n0.221087 0.694139 0.830918 H\n0.721087 0.805861 0.169082 H\n0.380412 0.557531 0.182166 H\n0.880412 0.942469 0.817834 H\n0.619588 0.442469 0.817834 H\n0.119588 0.057531 0.182166 H\n0.630123 0.800310 0.453297 N\n0.130123 0.699690 0.546703 N\n0.369877 0.199690 0.546703 N\n0.869877 0.300310 0.453297 N\n0.879800 0.358518 0.122707 N\n0.379800 0.141482 0.877293 N\n0.120200 0.641482 0.877293 N\n0.620200 0.858518 0.122707 N\n0.479865 0.494801 0.216220 O\n0.979865 0.005199 0.783780 O\n0.520135 0.505199 0.783780 O\n0.020135 0.994801 0.216220 O\n0.600718 0.212010 0.255916 O\n0.100718 0.287990 0.744084 O\n0.399282 0.787990 0.744084 O\n0.899282 0.712010 0.255916 O\n0.267788 0.384983 0.394951 O\n0.767788 0.115017 0.605049 O\n0.732212 0.615017 0.605049 O\n0.232212 0.884983 0.394951 O\n0.239987 0.201748 0.130049 O\n0.739987 0.298252 0.869951 O\n0.760013 0.798252 0.869951 O\n0.260013 0.701748 0.130049 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"As",
"H",
"N",
"O"
],
"chemical_system": "As-H-N-O",
"density": 1.9318754000481901,
"density_atomic": 0.10576142931150094,
"volume": 605.1355434267034,
"volume_molar": 5.694080345929219,
"formula_full": "As4 H36 N8 O16",
"formula_reduced": "AsH9(NO2)2",
"formula_anonymous": "AB2C4D9",
"energy": -351.55393361,
"energy_per_atom": -5.49303021265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.67393361,
"band_gap": 3.955,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.892000Z",
"spacegroup": 14
},
{
"id": "mp-1195210",
"created_at": "2022-09-04T14:45:16.193052Z",
"structure_string": "H36 Ir2 C12 S6 Cl6 O6\n1.0\n9.526078 0.000000 0.000000\n-4.350907 9.670531 0.000000\n-0.217979 -0.160041 10.882315\nH Ir C S Cl O\n36 2 12 6 6 6\ndirect\n0.809184 0.169618 0.919973 H\n0.613628 0.109952 0.859097 H\n0.681613 0.989678 0.928930 H\n0.381409 0.059281 0.151987 H\n0.398747 0.930155 0.053714 H\n0.380890 0.080787 0.986771 H\n0.651834 0.362747 0.259422 H\n0.817692 0.400268 0.358129 H\n0.638109 0.386531 0.424478 H\n0.701134 0.063505 0.539738 H\n0.614652 0.180417 0.582809 H\n0.813717 0.247854 0.538741 H\n0.087559 0.939229 0.203389 H\n0.201153 0.007664 0.342579 H\n0.104397 0.101405 0.263427 H\n0.129096 0.969596 0.523474 H\n0.961894 0.817964 0.561617 H\n0.961850 0.987517 0.580677 H\n0.625768 0.514738 0.007996 H\n0.473679 0.558679 0.061106 H\n0.590589 0.654075 0.936127 H\n0.565698 0.313703 0.896500 H\n0.605256 0.419394 0.758842 H\n0.438475 0.258677 0.761621 H\n0.257869 0.280778 0.419299 H\n0.154908 0.263040 0.561098 H\n0.324115 0.226690 0.557049 H\n0.331458 0.632102 0.446457 H\n0.318629 0.484479 0.355660 H\n0.504280 0.614860 0.403256 H\n0.035708 0.577481 0.083550 H\n0.973006 0.712572 0.044079 H\n0.170415 0.757445 0.093129 H\n0.937454 0.495919 0.758464 H\n0.861640 0.615661 0.812348 H\n0.868963 0.482161 0.913750 H\n0.731902 0.066505 0.233705 Ir\n0.302556 0.530148 0.733752 Ir\n0.689060 0.095402 0.929809 C\n0.424480 0.040030 0.064154 C\n0.692032 0.350409 0.351774 C\n0.698913 0.164661 0.524613 C\n0.100098 0.999455 0.288106 C\n0.003350 0.923200 0.525873 C\n0.539700 0.553789 0.981149 C\n0.517238 0.347034 0.817004 C\n0.267066 0.289766 0.519582 C\n0.383498 0.559516 0.427694 C\n0.069332 0.680732 0.044371 C\n0.924292 0.552334 0.838589 C\n0.629376 0.135194 0.074845 S\n0.628806 0.168192 0.370724 S\n0.922936 0.912111 0.371091 S\n0.400672 0.426672 0.879362 S\n0.391150 0.464946 0.564484 S\n0.115266 0.674020 0.885791 S\n0.965959 0.270201 0.220937 Cl\n0.516856 0.852381 0.258185 Cl\n0.827746 0.939047 0.103414 Cl\n0.177825 0.644837 0.614757 Cl\n0.532421 0.737670 0.733741 Cl\n0.063668 0.329454 0.736519 Cl\n0.657710 0.283273 0.071279 O\n0.458845 0.109704 0.373745 O\n0.845624 0.016307 0.385588 O\n0.286787 0.322756 0.957182 O\n0.549615 0.472296 0.571137 O\n0.222392 0.595873 0.895869 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"H",
"Ir",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Ir-O-S",
"density": 1.765636342655761,
"density_atomic": 0.06783021055495471,
"volume": 1002.503153737194,
"volume_molar": 8.878257506101916,
"formula_full": "H36 Ir2 C12 S6 Cl6 O6",
"formula_reduced": "H18IrC6S3(ClO)3",
"formula_anonymous": "AB3C3D3E6F18",
"energy": -345.47396302,
"energy_per_atom": -5.0804994561764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.66796302,
"band_gap": 2.6683,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.025000Z",
"spacegroup": 1
}
]
}