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{
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"elements": [
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"updated_at": "2021-11-28T01:36:17.511000Z",
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{
"id": "mp-1197918",
"created_at": "2022-09-04T14:41:37.243133Z",
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{
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"structure_string": "Er2 Zr22 Si22 P2 O96\n1.0\n3.014355 -4.754971 0.000000\n3.014355 4.754971 0.000000\n0.000000 0.000000 57.031073\nEr Zr Si P O\n2 22 22 2 96\ndirect\n0.500000 0.000000 0.041854 Er\n0.000000 0.500000 0.958146 Er\n0.500000 0.000000 0.874861 Zr\n0.000000 0.500000 0.791664 Zr\n0.500000 0.500000 0.083984 Zr\n0.500000 0.000000 0.708331 Zr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.624999 Zr\n0.500000 0.500000 0.916016 Zr\n0.500000 0.000000 0.541667 Zr\n0.000000 0.000000 0.833338 Zr\n0.000000 0.500000 0.458333 Zr\n0.500000 0.500000 0.749997 Zr\n0.500000 0.000000 0.375001 Zr\n0.000000 0.000000 0.666665 Zr\n0.000000 0.500000 0.291669 Zr\n0.500000 0.500000 0.583333 Zr\n0.500000 0.000000 0.208336 Zr\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.125139 Zr\n0.500000 0.500000 0.416667 Zr\n0.000000 0.000000 0.333335 Zr\n0.500000 0.500000 0.250003 Zr\n0.000000 0.000000 0.166662 Zr\n0.000000 0.000000 0.083878 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.916122 Si\n0.500000 0.500000 0.833296 Si\n0.000000 0.500000 0.875029 Si\n0.000000 0.000000 0.749998 Si\n0.500000 0.000000 0.791670 Si\n0.500000 0.500000 0.666666 Si\n0.000000 0.500000 0.708331 Si\n0.000000 0.000000 0.583332 Si\n0.500000 0.000000 0.625000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.541667 Si\n0.000000 0.000000 0.416668 Si\n0.500000 0.000000 0.458333 Si\n0.500000 0.500000 0.333334 Si\n0.000000 0.500000 0.375000 Si\n0.000000 0.000000 0.250002 Si\n0.500000 0.000000 0.291669 Si\n0.500000 0.500000 0.166704 Si\n0.000000 0.500000 0.208330 Si\n0.500000 0.000000 0.124971 Si\n0.000000 0.500000 0.041639 P\n0.500000 0.000000 0.958361 P\n0.086210 0.273052 0.099109 O\n0.727082 0.901869 0.069002 O\n0.272918 0.098131 0.069002 O\n0.596096 0.774745 0.014909 O\n0.913790 0.726948 0.099109 O\n0.225255 0.403904 0.985091 O\n0.070108 0.750042 0.026632 O\n0.774745 0.596096 0.985091 O\n0.098131 0.272918 0.930998 O\n0.750708 0.430936 0.056705 O\n0.403904 0.225255 0.014909 O\n0.249292 0.569064 0.056705 O\n0.726948 0.913790 0.900891 O\n0.569064 0.249292 0.943295 O\n0.273052 0.086210 0.900891 O\n0.588558 0.771370 0.848554 O\n0.929892 0.249958 0.026632 O\n0.249958 0.929892 0.973368 O\n0.901869 0.727082 0.930998 O\n0.750042 0.070108 0.973368 O\n0.228266 0.411489 0.818055 O\n0.088000 0.771128 0.859757 O\n0.771734 0.588511 0.818055 O\n0.088526 0.271674 0.765258 O\n0.430936 0.750708 0.943295 O\n0.728079 0.411528 0.890285 O\n0.411442 0.228630 0.848554 O\n0.271921 0.588472 0.890285 O\n0.728356 0.911518 0.734737 O\n0.588513 0.271658 0.776410 O\n0.271644 0.088482 0.734737 O\n0.588530 0.771689 0.681925 O\n0.912000 0.228872 0.859757 O\n0.228366 0.911539 0.806935 O\n0.911474 0.728326 0.765258 O\n0.771634 0.088461 0.806935 O\n0.228363 0.411503 0.651405 O\n0.088534 0.771666 0.693071 O\n0.771637 0.588497 0.651405 O\n0.088532 0.271662 0.598593 O\n0.411487 0.728342 0.776410 O\n0.728355 0.411521 0.723592 O\n0.411470 0.228311 0.681925 O\n0.271645 0.588479 0.723592 O\n0.728363 0.911501 0.568072 O\n0.588541 0.271686 0.609740 O\n0.271637 0.088499 0.568072 O\n0.588534 0.771680 0.515259 O\n0.911466 0.228334 0.693071 O\n0.228374 0.911505 0.640261 O\n0.911468 0.728338 0.598593 O\n0.771626 0.088495 0.640261 O\n0.228320 0.411466 0.484741 O\n0.088530 0.771684 0.526408 O\n0.771680 0.588534 0.484741 O\n0.088499 0.271637 0.431928 O\n0.411459 0.728314 0.609740 O\n0.728360 0.411508 0.556927 O\n0.411466 0.228320 0.515259 O\n0.271640 0.588492 0.556927 O\n0.728338 0.911468 0.401407 O\n0.588492 0.271640 0.443073 O\n0.271662 0.088532 0.401407 O\n0.588497 0.771637 0.348595 O\n0.911470 0.228316 0.526408 O\n0.228316 0.911470 0.473592 O\n0.911501 0.728363 0.431928 O\n0.771684 0.088530 0.473592 O\n0.228311 0.411470 0.318075 O\n0.088495 0.771626 0.359739 O\n0.771689 0.588530 0.318075 O\n0.088482 0.271644 0.265263 O\n0.411508 0.728360 0.443073 O\n0.728314 0.411459 0.390260 O\n0.411503 0.228363 0.348595 O\n0.271686 0.588541 0.390260 O\n0.728326 0.911474 0.234742 O\n0.588479 0.271645 0.276408 O\n0.271674 0.088526 0.234742 O\n0.588511 0.771734 0.181945 O\n0.911505 0.228374 0.359739 O\n0.228334 0.911466 0.306929 O\n0.911518 0.728356 0.265263 O\n0.771666 0.088534 0.306929 O\n0.228630 0.411442 0.151446 O\n0.088461 0.771634 0.193065 O\n0.771370 0.588558 0.151446 O\n0.411521 0.728355 0.276408 O\n0.728342 0.411487 0.223590 O\n0.411489 0.228266 0.181945 O\n0.271658 0.588513 0.223590 O\n0.588472 0.271921 0.109715 O\n0.911539 0.228366 0.193065 O\n0.228872 0.912000 0.140243 O\n0.771128 0.088000 0.140243 O\n0.411528 0.728079 0.109715 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Er-O-P-Si-Zr",
"density": 4.6287634860343765,
"density_atomic": 0.08808027937729059,
"volume": 1634.8721986130188,
"volume_molar": 6.837104517123803,
"formula_full": "Er2 Zr22 Si22 P2 O96",
"formula_reduced": "ErZr11Si11PO48",
"formula_anonymous": "ABC11D11E48",
"energy": -1313.12764274,
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1247.17564274,
"band_gap": 4.0268,
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"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.231000Z",
"spacegroup": 21
},
{
"id": "mp-643670",
"created_at": "2022-09-04T14:39:59.841517Z",
"structure_string": "Mn16 In8 C72 O72\n1.0\n-6.923065 6.923065 14.392782\n6.923065 -6.923065 14.392782\n6.923065 6.923065 -14.392782\nMn In C O\n16 8 72 72\ndirect\n0.330045 0.293203 0.679447 Mn\n0.793203 0.613756 0.963159 Mn\n0.669955 0.706797 0.320553 Mn\n0.278651 0.028651 0.250000 Mn\n0.471349 0.221349 0.250000 Mn\n0.164554 0.914554 0.250000 Mn\n0.721349 0.971349 0.750000 Mn\n0.585446 0.335446 0.250000 Mn\n0.528651 0.778651 0.750000 Mn\n0.835446 0.085446 0.750000 Mn\n0.886244 0.349403 0.179447 Mn\n0.206797 0.386244 0.036841 Mn\n0.414554 0.664554 0.750000 Mn\n0.849403 0.169955 0.463159 Mn\n0.113756 0.650597 0.820553 Mn\n0.150597 0.830045 0.536841 Mn\n0.835764 0.166496 0.945483 In\n0.390281 0.335764 0.169268 In\n0.333504 0.778987 0.669268 In\n0.278987 0.109719 0.445483 In\n0.666496 0.221013 0.330732 In\n0.721013 0.890281 0.554517 In\n0.609719 0.664236 0.830732 In\n0.164236 0.833504 0.054517 In\n0.340967 0.220467 0.202513 C\n0.023626 0.860487 0.438467 C\n0.396831 0.969469 0.315226 C\n0.712761 0.478539 0.838240 C\n0.077980 0.414841 0.938467 C\n0.287239 0.521461 0.161760 C\n0.482047 0.861547 0.702513 C\n0.091103 0.691687 0.431675 C\n0.638453 0.840967 0.620500 C\n0.530531 0.345756 0.427361 C\n0.906420 0.219178 0.871562 C\n0.191687 0.260012 0.600584 C\n0.361547 0.159033 0.379500 C\n0.746335 0.311075 0.092688 C\n0.534859 0.406420 0.187243 C\n0.846352 0.753665 0.064740 C\n0.021461 0.359700 0.234221 C\n0.153648 0.246335 0.935260 C\n0.195591 0.433452 0.162058 C\n0.908897 0.308313 0.568325 C\n0.771394 0.033533 0.337942 C\n0.603169 0.030531 0.684774 C\n0.659033 0.779533 0.797487 C\n0.374521 0.212761 0.734221 C\n0.933452 0.271394 0.237860 C\n0.140300 0.874521 0.661760 C\n0.533533 0.695591 0.262140 C\n0.469469 0.654244 0.572639 C\n0.152384 0.965141 0.371562 C\n0.066548 0.728606 0.762140 C\n0.625479 0.787239 0.265779 C\n0.960103 0.039711 0.834036 C\n0.418395 0.103169 0.072639 C\n0.922020 0.585159 0.061533 C\n0.718388 0.653648 0.407312 C\n0.239988 0.340572 0.931675 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C\n0.976374 0.139513 0.561533 C\n0.719178 0.347616 0.312757 C\n0.154244 0.081605 0.184774 C\n0.457614 0.915030 0.673291 O\n0.433568 0.578640 0.460107 O\n0.566432 0.421360 0.539893 O\n0.415030 0.241739 0.457417 O\n0.622449 0.495421 0.064182 O\n0.804573 0.360641 0.351941 O\n0.381467 0.026539 0.960107 O\n0.284322 0.957614 0.042583 O\n0.715678 0.042386 0.957417 O\n0.004579 0.568761 0.127028 O\n0.814502 0.448008 0.054080 O\n0.596318 0.835830 0.229703 O\n0.747516 0.619689 0.460521 O\n0.260421 0.314502 0.866493 O\n0.040429 0.013550 0.886703 O\n0.195427 0.639359 0.648059 O\n0.252484 0.380311 0.539479 O\n0.893873 0.633384 0.729703 O\n0.139359 0.991300 0.443932 O\n0.473461 0.933568 0.354928 O\n0.187858 0.466188 0.240587 O\n0.335830 0.606127 0.239511 O\n0.921360 0.881467 0.854928 O\n0.725601 0.947270 0.259413 O\n0.033812 0.774399 0.721670 O\n0.119689 0.159168 0.872172 O\n0.526539 0.066432 0.645072 O\n0.664170 0.393873 0.760489 O\n0.866616 0.096318 0.260489 O\n0.258261 0.215678 0.173291 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O\n0.959571 0.986450 0.113297 O\n0.513550 0.126847 0.973120 O\n0.948008 0.393928 0.633507 O\n0.584970 0.758261 0.542583 O\n0.185498 0.551992 0.945920 O\n0.447270 0.687858 0.221670 O\n0.880311 0.840832 0.127828 O\n0.068761 0.441733 0.564182 O\n0.106072 0.239579 0.554080 O\n",
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"elements": [
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"C",
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],
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"density": 2.2954091155336473,
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"volume": 2759.316748916639,
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"formula_full": "Mn16 In8 C72 O72",
"formula_reduced": "Mn2In(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1311.28164116,
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"updated_at": "2021-11-28T01:34:54.953000Z",
"spacegroup": 88
},
{
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"created_at": "2022-09-04T14:47:11.626192Z",
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{
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{
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0.907417 0.458982 P\n0.297960 0.092583 0.958982 P\n0.323643 0.082418 0.633725 P\n0.343305 0.136611 0.303178 P\n0.758775 0.676357 0.300392 P\n0.794623 0.702040 0.625649 P\n0.793306 0.656695 0.969844 P\n0.656238 0.361952 0.124962 P\n0.638048 0.294286 0.458295 P\n0.705714 0.343762 0.791628 P\n0.863389 0.206694 0.636511 P\n0.917582 0.241225 0.967059 P\n0.907417 0.205377 0.292316 P\n0.044228 0.792725 0.082309 O\n0.085773 0.921619 0.469205 O\n0.013042 0.691738 0.845781 O\n0.134934 0.978683 0.931583 O\n0.039055 0.787604 0.189807 O\n0.016548 0.671390 0.524123 O\n0.244060 0.945630 0.810195 O\n0.131091 0.646365 0.296713 O\n0.127074 0.691838 0.750686 O\n0.310793 0.972764 0.583325 O\n0.306145 0.933528 0.138796 O\n0.147931 0.639466 0.132670 O\n0.252736 0.790816 0.458682 O\n0.170948 0.592098 0.611881 O\n0.066472 0.372618 0.472130 O\n0.267429 0.720684 0.906294 O\n0.027236 0.338028 0.916658 O\n0.054370 0.298431 0.143528 O\n0.021317 0.156251 0.264916 O\n0.078381 0.164154 0.802539 O\n0.264404 0.667773 0.013721 O\n0.279316 0.546745 0.239627 O\n0.332227 0.596631 0.347054 O\n0.209184 0.461920 0.792015 O\n0.403369 0.735596 0.680387 O\n0.421150 0.829052 0.278548 O\n0.491534 0.852069 0.799337 O\n0.308162 0.435236 0.084019 O\n0.353635 0.484726 0.630046 O\n0.360534 0.508466 0.466003 O\n0.212396 0.251451 0.523141 O\n0.407902 0.578850 0.945215 O\n0.453255 0.732571 0.572960 O\n0.515274 0.868909 0.963379 O\n0.564764 0.872926 0.417353 O\n0.156251 0.134934 0.098250 O\n0.207275 0.251503 0.415643 O\n0.308262 0.321304 0.179115 O\n0.164154 0.085773 0.635872 O\n0.328610 0.345158 0.857456 O\n0.538080 0.747264 0.125348 O\n0.298431 0.244060 0.976861 O\n0.654842 0.983452 0.190790 O\n0.338028 0.310793 0.749991 O\n0.372618 0.306145 0.305463 O\n0.678696 0.986958 0.512448 O\n0.748549 0.960945 0.856474 O\n0.251503 0.044228 0.248976 O\n0.748497 0.955772 0.748976 O\n0.251451 0.039055 0.356474 O\n0.321304 0.013042 0.012448 O\n0.627382 0.693855 0.805463 O\n0.661972 0.689207 0.249991 O\n0.345158 0.016548 0.690790 O\n0.701569 0.755940 0.476861 O\n0.461920 0.252736 0.625348 O\n0.671390 0.654842 0.357456 O\n0.835846 0.914227 0.135872 O\n0.691738 0.678696 0.679115 O\n0.792725 0.748497 0.915643 O\n0.843749 0.865066 0.598250 O\n0.435236 0.127074 0.917353 O\n0.484726 0.131091 0.463379 O\n0.546745 0.267429 0.072960 O\n0.592098 0.421150 0.445215 O\n0.787604 0.748549 0.023141 O\n0.639466 0.491534 0.966003 O\n0.646365 0.515274 0.130046 O\n0.691838 0.564764 0.584019 O\n0.508466 0.147931 0.299337 O\n0.578850 0.170948 0.778548 O\n0.596631 0.264404 0.180387 O\n0.790816 0.538080 0.292015 O\n0.667773 0.403369 0.847054 O\n0.720684 0.453255 0.739627 O\n0.735596 0.332227 0.513721 O\n0.921619 0.835846 0.302539 O\n0.978683 0.843749 0.764916 O\n0.945630 0.701569 0.643528 O\n0.972764 0.661972 0.416658 O\n0.732571 0.279316 0.406294 O\n0.933528 0.627382 0.972130 O\n0.829052 0.407902 0.111881 O\n0.747264 0.209184 0.958682 O\n0.852069 0.360534 0.632670 O\n0.693855 0.066472 0.638796 O\n0.689207 0.027236 0.083325 O\n0.872926 0.308162 0.250686 O\n0.868909 0.353635 0.796713 O\n0.755940 0.054370 0.310195 O\n0.983452 0.328610 0.024123 O\n0.960945 0.212396 0.689807 O\n0.865066 0.021317 0.431583 O\n0.986958 0.308262 0.345781 O\n0.914227 0.078381 0.969205 O\n0.955772 0.207275 0.582309 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.2018242031145756,
"density_atomic": 0.08605196180725201,
"volume": 1952.3087733467785,
"volume_molar": 6.998260857188831,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1305.06603638,
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"total_magnetization": 120.001133,
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"updated_at": "2021-11-28T01:38:25.284000Z",
"spacegroup": 169
},
{
"id": "mp-650984",
"created_at": "2022-09-04T14:45:58.931408Z",
"structure_string": "Ru24 C68 S8 O68\n1.0\n11.456508 0.000000 0.000000\n0.000000 15.067184 0.000000\n0.000000 0.000000 17.823074\nRu C S O\n24 68 8 68\ndirect\n0.955784 0.063264 0.184777 Ru\n0.626390 0.804187 0.105736 Ru\n0.544216 0.936736 0.684777 Ru\n0.373610 0.304187 0.394264 Ru\n0.255492 0.400329 0.897289 Ru\n0.744508 0.900329 0.602711 Ru\n0.959267 0.005399 0.576929 Ru\n0.459267 0.494601 0.423071 Ru\n0.040733 0.505399 0.923071 Ru\n0.722514 0.072054 0.694316 Ru\n0.244508 0.599671 0.397289 Ru\n0.455784 0.436736 0.815223 Ru\n0.755492 0.099671 0.102711 Ru\n0.222514 0.427946 0.305684 Ru\n0.044216 0.563264 0.315223 Ru\n0.022997 0.594894 0.770453 Ru\n0.873610 0.195813 0.605736 Ru\n0.126390 0.695813 0.894264 Ru\n0.540733 0.994601 0.076929 Ru\n0.777486 0.927946 0.194316 Ru\n0.277486 0.572054 0.805684 Ru\n0.522997 0.905106 0.229547 Ru\n0.477003 0.405106 0.270453 Ru\n0.977003 0.094894 0.729547 Ru\n0.296627 0.221078 0.332978 C\n0.939800 0.894269 0.524034 C\n0.447484 0.299884 0.215276 C\n0.868152 0.118620 0.267086 C\n0.348340 0.378624 0.985703 C\n0.988429 0.765149 0.890786 C\n0.256325 0.710167 0.377621 C\n0.325286 0.247140 0.484645 C\n0.464334 0.970162 0.313698 C\n0.982682 0.568384 0.008065 C\n0.796627 0.278922 0.667022 C\n0.884818 0.472658 0.897026 C\n0.052516 0.700116 0.715276 C\n0.010178 0.994913 0.097825 C\n0.399031 0.654457 0.812441 C\n0.017318 0.068384 0.491935 C\n0.743675 0.210167 0.122379 C\n0.793016 0.928409 0.299758 C\n0.511571 0.234851 0.390786 C\n0.563445 0.492822 0.746390 C\n0.482682 0.931616 0.991935 C\n0.706984 0.071591 0.799758 C\n0.560200 0.105731 0.024034 C\n0.964334 0.529838 0.686302 C\n0.600969 0.154457 0.687559 C\n0.453379 0.838076 0.662312 C\n0.439800 0.605731 0.475966 C\n0.989822 0.494913 0.402175 C\n0.535666 0.470162 0.186302 C\n0.674714 0.747140 0.015355 C\n0.756325 0.789833 0.622379 C\n0.384818 0.027342 0.102974 C\n0.011571 0.265149 0.609214 C\n0.489822 0.005087 0.597825 C\n0.035666 0.029838 0.813698 C\n0.510178 0.505087 0.902175 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O\n0.571590 0.508538 0.134913 O\n0.706274 0.708261 0.962949 O\n0.560765 0.736867 0.321481 O\n0.788974 0.454102 0.883957 O\n0.445205 0.896816 0.938995 O\n0.266761 0.777118 0.639191 O\n0.275589 0.846408 0.192781 O\n0.908686 0.812667 0.893822 O\n0.041372 0.331257 0.011463 O\n",
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"elements": [
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],
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"density": 2.4757121890408738,
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"volume_molar": 11.028300353519624,
"formula_full": "Ru24 C68 S8 O68",
"formula_reduced": "Ru6C17S2O17",
"formula_anonymous": "A2B6C17D17",
"energy": -1304.46378562,
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"band_gap": 0.7986,
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"total_magnetization": 0.0031666,
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"updated_at": "2021-11-28T01:37:15.325000Z",
"spacegroup": 19
}
]
}