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{
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"elements": [
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"density": 3.3544726627904127,
"density_atomic": 0.06405918154140133,
"volume": 2435.2480978730187,
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"formula_full": "Yb12 P36 O108",
"formula_reduced": "Yb(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -1175.25918471,
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"updated_at": "2021-11-28T01:37:26.165000Z",
"spacegroup": 14
},
{
"id": "mp-765026",
"created_at": "2022-09-04T14:41:25.474496Z",
"structure_string": "Li24 Co24 Si24 O96\n1.0\n4.942275 -8.560272 0.000000\n4.942275 8.560272 0.000000\n0.000000 0.000000 24.167838\nLi Co Si O\n24 24 24 96\ndirect\n0.022808 0.974227 0.695494 Li\n0.035140 0.584388 0.035376 Li\n0.059370 0.456411 0.191902 Li\n0.051608 0.474523 0.847572 Li\n0.397041 0.940630 0.858569 Li\n0.422915 0.948392 0.514239 Li\n0.025773 0.048582 0.028827 Li\n0.048582 0.022808 0.862161 Li\n0.549247 0.964860 0.702042 Li\n0.415612 0.450753 0.368709 Li\n0.525477 0.577085 0.180906 Li\n0.543589 0.602959 0.525235 Li\n0.456411 0.397041 0.025235 Li\n0.474523 0.422915 0.680906 Li\n0.584388 0.549247 0.868709 Li\n0.450753 0.035140 0.202042 Li\n0.951418 0.977192 0.362161 Li\n0.974227 0.951418 0.528827 Li\n0.577085 0.051608 0.014239 Li\n0.602959 0.059370 0.358569 Li\n0.948392 0.525477 0.347572 Li\n0.940630 0.543589 0.691902 Li\n0.964860 0.415612 0.535376 Li\n0.977192 0.025773 0.195494 Li\n0.098149 0.820346 0.270908 Co\n0.080942 0.752042 0.916570 Co\n0.116237 0.742501 0.592905 Co\n0.305046 0.665589 0.754774 Co\n0.334411 0.639456 0.088107 Co\n0.360544 0.694954 0.421441 Co\n0.179654 0.277803 0.604241 Co\n0.257499 0.373736 0.926239 Co\n0.247958 0.328900 0.249904 Co\n0.626264 0.883763 0.259572 Co\n0.671100 0.919058 0.583237 Co\n0.277803 0.098149 0.437574 Co\n0.722197 0.901851 0.937574 Co\n0.328900 0.080942 0.083237 Co\n0.373736 0.116237 0.759572 Co\n0.752042 0.671100 0.749904 Co\n0.742501 0.626264 0.426239 Co\n0.820346 0.722197 0.104241 Co\n0.639456 0.305046 0.921441 Co\n0.665589 0.360544 0.588107 Co\n0.694954 0.334411 0.254774 Co\n0.883763 0.257499 0.092905 Co\n0.919058 0.247958 0.416570 Co\n0.901851 0.179654 0.770908 Co\n0.086393 0.783895 0.788205 Si\n0.074868 0.750258 0.466596 Si\n0.135665 0.770635 0.141575 Si\n0.278392 0.644638 0.296663 Si\n0.366245 0.721608 0.963329 Si\n0.355362 0.633755 0.629996 Si\n0.229365 0.365029 0.474908 Si\n0.216105 0.302497 0.121538 Si\n0.249742 0.324610 0.799930 Si\n0.634971 0.864335 0.808242 Si\n0.675390 0.925132 0.133263 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"elements": [
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"volume": 2044.947996152068,
"volume_molar": 7.3303361188736265,
"formula_full": "Li24 Co24 Si24 O96",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -1206.40299515,
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"updated_at": "2021-11-28T01:35:17.248000Z",
"spacegroup": 169
},
{
"id": "mp-1197607",
"created_at": "2022-09-04T14:43:23.702231Z",
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{
"id": "mp-1076196",
"created_at": "2022-09-04T14:39:07.513416Z",
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"nelements": 5,
"elements": [
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],
"chemical_system": "Cr-Li-Nb-O-P",
"density": 3.1304874658214406,
"density_atomic": 0.07629667837139234,
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"formula_full": "Li9 Nb10 Cr6 P24 O96",
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"updated_at": "2021-11-28T01:38:07.478000Z",
"spacegroup": 1
},
{
"id": "mp-1247636",
"created_at": "2022-09-04T14:43:52.043269Z",
"structure_string": "Sr12 Ca20 Mn32 O96\n1.0\n10.892349 0.000784 -0.004058\n0.001099 15.306377 -0.001334\n-0.004006 -0.000941 10.790813\nSr Ca Mn O\n12 20 32 96\ndirect\n0.015235 0.124704 0.496940 Sr\n0.015216 0.124804 0.996837 Sr\n0.015991 0.625310 0.497509 Sr\n0.484764 0.375296 0.003060 Sr\n0.484783 0.375196 0.503164 Sr\n0.484008 0.874690 0.002491 Sr\n0.232063 0.375466 0.245691 Sr\n0.232124 0.375518 0.745808 Sr\n0.232267 0.874503 0.246808 Sr\n0.267937 0.124534 0.254308 Sr\n0.267876 0.124482 0.754191 Sr\n0.267732 0.625497 0.253191 Sr\n0.021872 0.625057 0.994655 Ca\n0.522914 0.124743 0.495576 Ca\n0.522771 0.124829 0.995905 Ca\n0.522302 0.625290 0.496155 Ca\n0.523291 0.625182 0.995600 Ca\n0.478127 0.874943 0.505345 Ca\n0.977086 0.375257 0.004423 Ca\n0.977229 0.375171 0.504095 Ca\n0.977698 0.874710 0.003845 Ca\n0.976709 0.874818 0.504400 Ca\n0.226343 0.874671 0.744466 Ca\n0.729987 0.374963 0.246495 Ca\n0.729794 0.374998 0.746191 Ca\n0.729627 0.875022 0.246944 Ca\n0.728264 0.875033 0.745156 Ca\n0.273656 0.625329 0.755535 Ca\n0.770013 0.125037 0.253505 Ca\n0.770206 0.125002 0.753808 Ca\n0.770373 0.624978 0.253056 Ca\n0.771736 0.624967 0.754845 Ca\n0.997157 0.998227 0.250947 Mn\n0.997997 0.997683 0.751052 Mn\n0.996996 0.499372 0.248941 Mn\n0.998868 0.500321 0.751537 Mn\n0.503004 0.000628 0.251059 Mn\n0.501132 0.999679 0.748463 Mn\n0.502843 0.501773 0.249053 Mn\n0.502003 0.502317 0.748948 Mn\n0.250281 0.999188 0.998391 Mn\n0.250614 0.998589 0.501222 Mn\n0.249386 0.501411 0.998778 Mn\n0.249719 0.500812 0.501609 Mn\n0.749839 0.999567 0.999674 Mn\n0.748390 0.998995 0.499563 Mn\n0.751610 0.501005 0.000437 Mn\n0.750161 0.500433 0.500326 Mn\n0.249901 0.250041 0.999866 Mn\n0.250099 0.249959 0.500134 Mn\n0.249704 0.749409 0.996942 Mn\n0.250296 0.750591 0.503058 Mn\n0.750128 0.250167 0.999926 Mn\n0.749872 0.249833 0.500074 Mn\n0.751422 0.749355 0.000191 Mn\n0.748578 0.750645 0.499809 Mn\n0.997172 0.251560 0.250850 Mn\n0.997352 0.251769 0.750997 Mn\n0.997087 0.750766 0.249009 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O\n0.758861 0.874848 0.462010 O\n0.758321 0.874328 0.961666 O\n",
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],
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"formula_full": "Sr12 Ca20 Mn32 O96",
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"updated_at": "2021-11-28T01:36:18.877000Z",
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},
{
"id": "mp-1247647",
"created_at": "2022-09-04T14:45:54.383857Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O88\n1.0\n10.922030 -0.027744 -0.104645\n-0.038092 15.774318 0.003729\n-0.102557 0.001830 10.888556\nSr Ca Ti Mn O\n4 28 8 24 88\ndirect\n0.988400 0.116928 0.512058 Sr\n0.501754 0.390906 0.001790 Sr\n0.243312 0.392988 0.247518 Sr\n0.223665 0.119927 0.226380 Sr\n0.980228 0.114722 0.012966 Ca\n0.011064 0.625894 0.495720 Ca\n0.012734 0.626723 0.996548 Ca\n0.546039 0.123877 0.483962 Ca\n0.545873 0.119509 0.983836 Ca\n0.523403 0.624851 0.499918 Ca\n0.523205 0.624828 0.001344 Ca\n0.497836 0.394452 0.504358 Ca\n0.498984 0.852764 0.997507 Ca\n0.497584 0.854122 0.498168 Ca\n0.965193 0.394381 0.000291 Ca\n0.961997 0.393136 0.498612 Ca\n0.966310 0.863213 0.007724 Ca\n0.965976 0.863820 0.509317 Ca\n0.236092 0.397683 0.736223 Ca\n0.231270 0.855642 0.259968 Ca\n0.231443 0.858387 0.758163 Ca\n0.736282 0.398906 0.256647 Ca\n0.730591 0.392621 0.751870 Ca\n0.727556 0.859221 0.247602 Ca\n0.728961 0.858949 0.747618 Ca\n0.223583 0.113854 0.736641 Ca\n0.269086 0.628309 0.258913 Ca\n0.270387 0.628716 0.759145 Ca\n0.770376 0.118079 0.247976 Ca\n0.776527 0.119862 0.754837 Ca\n0.768121 0.625138 0.253823 Ca\n0.769544 0.625302 0.756998 Ca\n0.988283 0.985265 0.260961 Ti\n0.988998 0.986532 0.761041 Ti\n0.233744 0.986447 0.007698 Ti\n0.232753 0.990973 0.513630 Ti\n0.264383 0.235043 0.932872 Ti\n0.271102 0.232840 0.450639 Ti\n0.974578 0.258681 0.271131 Ti\n0.986556 0.258777 0.774919 Ti\n0.003133 0.505417 0.246866 Mn\n0.002521 0.503817 0.748028 Mn\n0.502936 0.988788 0.229557 Mn\n0.505775 0.988275 0.735098 Mn\n0.498787 0.507405 0.252384 Mn\n0.496749 0.507307 0.750683 Mn\n0.249941 0.512073 0.000286 Mn\n0.248255 0.513235 0.504062 Mn\n0.745588 0.993560 0.993776 Mn\n0.739992 0.995077 0.492900 Mn\n0.750584 0.505756 0.001174 Mn\n0.749017 0.506446 0.504842 Mn\n0.250234 0.747673 0.007904 Mn\n0.249010 0.749402 0.507404 Mn\n0.748088 0.251643 0.005687 Mn\n0.744538 0.252594 0.507014 Mn\n0.751453 0.745328 0.000889 Mn\n0.750181 0.746156 0.500407 Mn\n0.000663 0.746680 0.250813 Mn\n0.001778 0.745950 0.750642 Mn\n0.522435 0.258446 0.254012 Mn\n0.515490 0.256476 0.752206 Mn\n0.498644 0.745455 0.254037 Mn\n0.498931 0.745493 0.753512 Mn\n0.107764 0.778282 0.110162 O\n0.110278 0.778501 0.607171 O\n0.586415 0.246833 0.087490 O\n0.584759 0.256200 0.584881 O\n0.609849 0.761812 0.112962 O\n0.611777 0.761224 0.610991 O\n0.397502 0.191013 0.354641 O\n0.396483 0.182076 0.854590 O\n0.395880 0.729597 0.401333 O\n0.393083 0.728699 0.904616 O\n0.905291 0.247924 0.419991 O\n0.918536 0.245128 0.925990 O\n0.897527 0.730794 0.393178 O\n0.894174 0.730972 0.896253 O\n0.156905 0.250540 0.328232 O\n0.173475 0.255922 0.790226 O\n0.149413 0.735804 0.354321 O\n0.148671 0.735125 0.855483 O\n0.661292 0.223085 0.356096 O\n0.664073 0.226884 0.853099 O\n0.644450 0.726790 0.357024 O\n0.644503 0.726773 0.859818 O\n0.355850 0.769650 0.149345 O\n0.355653 0.770705 0.646756 O\n0.843117 0.272068 0.161607 O\n0.859621 0.270497 0.660708 O\n0.859281 0.771308 0.144821 O\n0.860754 0.770341 0.643715 O\n0.361779 0.492423 0.137288 O\n0.355170 0.492265 0.642687 O\n0.364693 0.027565 0.108956 O\n0.354265 0.016619 0.637156 O\n0.862971 0.483941 0.141305 O\n0.859260 0.479814 0.643416 O\n0.858304 0.977210 0.143759 O\n0.857759 0.981687 0.646609 O\n0.146236 0.015235 0.364511 O\n0.158902 0.008808 0.857747 O\n0.145818 0.519744 0.354358 O\n0.151750 0.516683 0.848869 O\n0.631287 0.029986 0.346932 O\n0.640070 0.025788 0.847770 O\n0.641808 0.523950 0.363063 O\n0.641722 0.520651 0.857587 O\n0.388898 0.516207 0.399409 O\n0.393351 0.521061 0.894398 O\n0.884880 0.011634 0.389293 O\n0.893611 0.011074 0.896254 O\n0.889257 0.515819 0.394484 O\n0.897888 0.518599 0.889911 O\n0.111681 0.478703 0.098202 O\n0.108146 0.475011 0.600892 O\n0.108433 0.981197 0.115132 O\n0.104775 0.977839 0.613612 O\n0.616666 0.494427 0.120209 O\n0.608697 0.489592 0.614275 O\n0.602369 0.982728 0.082212 O\n0.595388 0.985655 0.580867 O\n0.007834 0.375238 0.278097 O\n0.012634 0.376958 0.787596 O\n0.007951 0.873857 0.295225 O\n0.007769 0.875052 0.794868 O\n0.500337 0.381960 0.279244 O\n0.493839 0.381084 0.771451 O\n0.504270 0.868513 0.283578 O\n0.505794 0.867637 0.784580 O\n0.484187 0.627098 0.215483 O\n0.486043 0.626483 0.712853 O\n0.991003 0.135897 0.226827 O\n0.001933 0.131981 0.740370 O\n0.993011 0.628796 0.212392 O\n0.993706 0.622566 0.711440 O\n0.186437 0.151939 0.013882 O\n0.217874 0.140503 0.534431 O\n0.228663 0.633203 0.043477 O\n0.228698 0.633755 0.543051 O\n0.758501 0.120096 0.032707 O\n0.752562 0.127726 0.540656 O\n0.750036 0.626341 0.037968 O\n0.750233 0.625110 0.541321 O\n0.300222 0.330642 0.529584 O\n0.290660 0.327866 0.022714 O\n0.279804 0.884871 0.469418 O\n0.277924 0.878929 0.973875 O\n0.743035 0.378437 0.472845 O\n0.746980 0.380450 0.970241 O\n0.748048 0.869422 0.463755 O\n0.749766 0.870129 0.961644 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.056276214046261,
"density_atomic": 0.08103286852201667,
"volume": 1875.7820471171092,
"volume_molar": 7.431726001855385,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O88",
"formula_reduced": "SrCa7Ti2Mn6O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1203.6212502,
"energy_per_atom": -7.918560856578948,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1103.1332502,
"band_gap": 0.0731999999999999,
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"is_magnetic": true,
"total_magnetization": 88.0003902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.279000Z",
"spacegroup": 1
},
{
"id": "mp-650978",
"created_at": "2022-09-04T14:41:08.901050Z",
"structure_string": "Ru20 C56 S8 O56\n1.0\n14.702654 0.000000 0.000000\n0.000000 8.876038 0.000000\n0.000000 6.057908 19.761882\nRu C S O\n20 56 8 56\ndirect\n0.653980 0.156414 0.807574 Ru\n0.346020 0.843586 0.192426 Ru\n0.882311 0.332634 0.400450 Ru\n0.299545 0.986275 0.610931 Ru\n0.516879 0.381701 0.782893 Ru\n0.382311 0.667366 0.099550 Ru\n0.483121 0.618299 0.217107 Ru\n0.617689 0.332634 0.900450 Ru\n0.235707 0.817091 0.021214 Ru\n0.764293 0.182909 0.978786 Ru\n0.735707 0.182909 0.478786 Ru\n0.200455 0.986275 0.110931 Ru\n0.700455 0.013725 0.389069 Ru\n0.117689 0.667366 0.599550 Ru\n0.799545 0.013725 0.889069 Ru\n0.846020 0.156414 0.307574 Ru\n0.016879 0.618299 0.717107 Ru\n0.983121 0.381701 0.282893 Ru\n0.264293 0.817091 0.521214 Ru\n0.153980 0.843586 0.692426 Ru\n0.626057 0.549492 0.885838 C\n0.810237 0.304619 0.521974 C\n0.434784 0.541415 0.791367 C\n0.989595 0.330710 0.449127 C\n0.426060 0.983788 0.214330 C\n0.782990 0.010190 0.057236 C\n0.531630 0.628550 0.301743 C\n0.573940 0.016212 0.785670 C\n0.283343 0.036886 0.695616 C\n0.310142 0.198085 0.555653 C\n0.510405 0.330710 0.949127 C\n0.177123 0.765914 0.785156 C\n0.031630 0.371450 0.198257 C\n0.427436 0.963124 0.615061 C\n0.010405 0.669290 0.550873 C\n0.310237 0.695381 0.978026 C\n0.614092 0.531723 0.743259 C\n0.468370 0.371450 0.698257 C\n0.572564 0.036876 0.384939 C\n0.783343 0.963114 0.804384 C\n0.677123 0.234086 0.714844 C\n0.489595 0.669290 0.050873 C\n0.053019 0.203254 0.339433 C\n0.934784 0.458585 0.708633 C\n0.822877 0.234086 0.214844 C\n0.073940 0.983788 0.714330 C\n0.126057 0.450508 0.614162 C\n0.885908 0.531723 0.243259 C\n0.189763 0.695381 0.478026 C\n0.189858 0.198085 0.055653 C\n0.873943 0.549492 0.385838 C\n0.689763 0.304619 0.021974 C\n0.716657 0.963114 0.304384 C\n0.927436 0.036876 0.884939 C\n0.216657 0.036886 0.195616 C\n0.946981 0.796746 0.660567 C\n0.114092 0.468277 0.756741 C\n0.717010 0.010190 0.557236 C\n0.375835 0.725630 0.505725 C\n0.926060 0.016212 0.285670 C\n0.446981 0.203254 0.839433 C\n0.689858 0.801915 0.444347 C\n0.624165 0.274370 0.494275 C\n0.385908 0.468277 0.256741 C\n0.124165 0.725630 0.005725 C\n0.065216 0.541415 0.291367 C\n0.217010 0.989810 0.942764 C\n0.373943 0.450508 0.114162 C\n0.553019 0.796746 0.160567 C\n0.072564 0.963124 0.115061 C\n0.810142 0.801915 0.944347 C\n0.565216 0.458585 0.208633 C\n0.968370 0.628550 0.801743 C\n0.282990 0.989810 0.442764 C\n0.322877 0.765914 0.285156 C\n0.875835 0.274370 0.994275 C\n0.644411 0.039968 0.934308 S\n0.144411 0.960032 0.565692 S\n0.855589 0.039968 0.434308 S\n0.273147 0.694985 0.646213 S\n0.226853 0.694985 0.146213 S\n0.726853 0.305015 0.353787 S\n0.355589 0.960032 0.065692 S\n0.773147 0.305015 0.853787 S\n0.440873 0.363503 0.646867 O\n0.944849 0.328963 0.002814 O\n0.830589 0.622318 0.217970 O\n0.613301 0.360614 0.202406 O\n0.206004 0.095985 0.895064 O\n0.994196 0.946036 0.116575 O\n0.905435 0.901908 0.627612 O\n0.310578 0.722810 0.343420 O\n0.944860 0.670557 0.519070 O\n0.559127 0.636497 0.353133 O\n0.185095 0.326761 0.020711 O\n0.169411 0.377682 0.782030 O\n0.689422 0.277190 0.656580 O\n0.293996 0.095985 0.395064 O\n0.793996 0.904015 0.104936 O\n0.814905 0.673239 0.979289 O\n0.024820 0.071434 0.729126 O\n0.706004 0.904015 0.604936 O\n0.669411 0.622318 0.717970 O\n0.886699 0.360614 0.702406 O\n0.295852 0.093221 0.739321 O\n0.156261 0.637946 0.440083 O\n0.594565 0.901908 0.127612 O\n0.055151 0.671037 0.997186 O\n0.330589 0.377682 0.282030 O\n0.444849 0.671037 0.497186 O\n0.843739 0.362054 0.559917 O\n0.189422 0.722810 0.843420 O\n0.555151 0.328963 0.502814 O\n0.704148 0.906779 0.260679 O\n0.386699 0.639386 0.797594 O\n0.505804 0.946036 0.616575 O\n0.055140 0.329443 0.480930 O\n0.524820 0.928566 0.770874 O\n0.059127 0.363503 0.146867 O\n0.656261 0.362054 0.059917 O\n0.940873 0.636497 0.853133 O\n0.405435 0.098092 0.872388 O\n0.094565 0.098092 0.372388 O\n0.810578 0.277190 0.156580 O\n0.866140 0.684793 0.377045 O\n0.005804 0.053964 0.883425 O\n0.343739 0.637946 0.940083 O\n0.133860 0.315207 0.622955 O\n0.494196 0.053964 0.383425 O\n0.204148 0.093221 0.239321 O\n0.366140 0.315207 0.122955 O\n0.314905 0.326761 0.520711 O\n0.685095 0.673239 0.479289 O\n0.475180 0.071434 0.229126 O\n0.444860 0.329443 0.980930 O\n0.113301 0.639386 0.297594 O\n0.795852 0.906779 0.760679 O\n0.555140 0.670557 0.019070 O\n0.975180 0.928566 0.270874 O\n0.633860 0.684793 0.877045 O\n",
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"elements": [
"Ru",
"C",
"S",
"O"
],
"chemical_system": "C-O-Ru-S",
"density": 2.476680682313199,
"density_atomic": 0.05428562521659794,
"volume": 2578.951599827844,
"volume_molar": 11.093435390993191,
"formula_full": "Ru20 C56 S8 O56",
"formula_reduced": "Ru5C14(SO7)2",
"formula_anonymous": "A2B5C14D14",
"energy": -1145.71007507,
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"energy_uncorrected": -1103.21407507,
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"updated_at": "2021-11-28T01:35:23.347000Z",
"spacegroup": 14
},
{
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{
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}