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{
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{
"id": "oqmd-119117",
"created_at": "2022-09-04T15:21:48.477404Z",
"updated_at": "2022-09-04T15:21:48.477424Z",
"structure_string": "Al6 Bi10 Cl24\n1.0\n-5.953225 10.311288 0.000000\n11.906450 0.000000 0.000000\n5.953225 -3.437096 -10.098523\nAl Bi Cl\n6 10 24\ndirect\n0.272890 0.250000 0.250000 Al\n0.227111 0.727111 0.250000 Al\n0.750000 0.772889 0.250000 Al\n0.250000 0.227111 0.750000 Al\n0.772889 0.272889 0.750000 Al\n0.727111 0.750000 0.750000 Al\n0.670757 0.329243 0.012271 Bi\n0.590970 0.090970 0.250000 Bi\n0.909030 0.250000 0.250000 Bi\n0.750000 0.409030 0.250000 Bi\n0.829243 0.170757 0.487729 Bi\n0.170757 0.829243 0.512272 Bi\n0.250000 0.590970 0.750000 Bi\n0.090970 0.750000 0.750000 Bi\n0.409030 0.909030 0.750000 Bi\n0.329243 0.670757 0.987729 Bi\n0.107928 0.302631 0.076001 Cl\n0.697369 0.729296 0.076001 Cl\n0.270705 0.892072 0.076001 Cl\n0.457708 0.424998 0.227393 Cl\n0.194683 0.542292 0.227393 Cl\n0.575002 0.805317 0.227393 Cl\n0.305317 0.075001 0.272607 Cl\n0.042292 0.694683 0.272607 Cl\n0.924999 0.957708 0.272607 Cl\n0.229295 0.197368 0.423999 Cl\n0.802631 0.607928 0.423999 Cl\n0.392072 0.770704 0.423999 Cl\n0.607928 0.229296 0.576001 Cl\n0.197368 0.392072 0.576001 Cl\n0.770705 0.802632 0.576001 Cl\n0.075001 0.042292 0.727393 Cl\n0.957708 0.305317 0.727393 Cl\n0.694683 0.924999 0.727393 Cl\n0.424999 0.194684 0.772607 Cl\n0.805317 0.457708 0.772607 Cl\n0.542292 0.575002 0.772607 Cl\n0.729295 0.107928 0.923998 Cl\n0.302632 0.270705 0.923998 Cl\n0.892072 0.697369 0.923998 Cl\n",
"nsites": 40,
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"elements": [
"Al",
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"chemical_system": "Al-Bi-Cl",
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"formula_full": "Al6 Bi10 Cl24",
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"spacegroup": 167
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{
"id": "oqmd-654575",
"created_at": "2022-09-04T15:51:33.333344Z",
"updated_at": "2022-09-04T15:51:33.333374Z",
"structure_string": "Cu12 P16 S12 Br12\n1.0\n18.885987 0.000000 0.000000\n0.000000 9.898000 0.000000\n0.000000 0.000000 6.632100\nBr Cu P S\n12 12 16 12\ndirect\n0.848282 0.250000 0.138513 Br\n0.696052 0.547890 0.143841 Br\n0.696052 0.952110 0.143841 Br\n0.196052 0.547890 0.356159 Br\n0.196052 0.952110 0.356159 Br\n0.348282 0.250000 0.361487 Br\n0.651718 0.750000 0.638513 Br\n0.803948 0.047890 0.643841 Br\n0.803948 0.452110 0.643841 Br\n0.303948 0.047890 0.856159 Br\n0.303948 0.452110 0.856159 Br\n0.151718 0.750000 0.861487 Br\n0.632659 0.750000 0.004520 Cu\n0.817112 0.018451 0.011052 Cu\n0.817112 0.481549 0.011052 Cu\n0.317112 0.018451 0.488948 Cu\n0.317112 0.481549 0.488948 Cu\n0.132659 0.750000 0.495480 Cu\n0.867341 0.250000 0.504520 Cu\n0.682888 0.518451 0.511052 Cu\n0.682888 0.981549 0.511052 Cu\n0.182888 0.518451 0.988948 Cu\n0.182888 0.981549 0.988948 Cu\n0.367341 0.250000 0.995480 Cu\n0.348287 0.750000 0.075332 P\n0.521867 0.750000 0.100397 P\n0.886110 0.634547 0.151991 P\n0.886110 0.865453 0.151991 P\n0.386110 0.634547 0.348009 P\n0.386110 0.865453 0.348009 P\n0.021867 0.750000 0.399603 P\n0.848287 0.750000 0.424668 P\n0.151713 0.250000 0.575332 P\n0.978133 0.250000 0.600397 P\n0.613890 0.134547 0.651991 P\n0.613890 0.365453 0.651991 P\n0.113890 0.134547 0.848009 P\n0.113890 0.365453 0.848009 P\n0.478133 0.250000 0.899603 P\n0.651713 0.250000 0.924668 P\n0.562377 0.250000 0.111957 S\n0.991855 0.585479 0.215179 S\n0.991855 0.914521 0.215179 S\n0.491855 0.585479 0.284821 S\n0.491855 0.914521 0.284821 S\n0.062377 0.250000 0.388043 S\n0.937623 0.750000 0.611957 S\n0.508145 0.085479 0.715179 S\n0.508145 0.414521 0.715179 S\n0.008145 0.085479 0.784821 S\n0.008145 0.414521 0.784821 S\n0.437623 0.750000 0.888043 S\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Br",
"Cu",
"P",
"S"
],
"chemical_system": "Br-Cu-P-S",
"density": 3.484802423777335,
"density_atomic": 0.04194354579660994,
"volume": 1239.7616608799647,
"volume_molar": 14.357729289751024,
"formula_full": "Cu12 P16 S12 Br12",
"formula_reduced": "Cu3P4(SBr)3",
"formula_anonymous": "A3B3C3D4",
"formation_energy": -0.483025984817487,
"spacegroup": 62
},
{
"id": "oqmd-1101073",
"created_at": "2022-09-04T15:34:28.470448Z",
"updated_at": "2022-09-04T15:34:28.470475Z",
"structure_string": "Pm16 Si16 H16 O64\n1.0\n7.817067 0.000000 0.000000\n0.000000 9.005402 0.000000\n0.000000 0.000000 17.611177\nH O Pm Si\n16 64 16 16\ndirect\n0.941681 0.135067 0.003767 H\n0.558319 0.635066 0.003767 H\n0.800459 0.407970 0.217649 H\n0.699541 0.907968 0.217649 H\n0.300459 0.407970 0.282351 H\n0.199540 0.907968 0.282351 H\n0.441680 0.135067 0.496233 H\n0.058320 0.635066 0.496233 H\n0.941681 0.364934 0.503767 H\n0.558319 0.864934 0.503767 H\n0.800459 0.092031 0.717649 H\n0.699541 0.592031 0.717649 H\n0.300459 0.092031 0.782351 H\n0.199540 0.592031 0.782351 H\n0.441680 0.364934 0.996233 H\n0.058320 0.864934 0.996233 H\n0.278131 0.391949 0.000655 O\n0.221870 0.891949 0.000655 O\n0.076452 0.170049 0.007867 O\n0.423549 0.670048 0.007867 O\n0.846939 0.388164 0.074904 O\n0.653061 0.888164 0.074904 O\n0.353895 0.098157 0.084865 O\n0.146105 0.598157 0.084865 O\n0.411660 0.373796 0.150261 O\n0.088340 0.873794 0.150261 O\n0.920590 0.135359 0.166862 O\n0.579410 0.635359 0.166862 O\n0.555263 0.003379 0.209348 O\n0.944738 0.503379 0.209348 O\n0.681326 0.357081 0.225867 O\n0.818674 0.857081 0.225867 O\n0.181326 0.357081 0.274132 O\n0.318673 0.857081 0.274132 O\n0.055261 0.003379 0.290652 O\n0.444738 0.503379 0.290652 O\n0.420590 0.135359 0.333138 O\n0.079411 0.635359 0.333138 O\n0.911659 0.373796 0.349739 O\n0.588341 0.873794 0.349739 O\n0.853894 0.098157 0.415135 O\n0.646104 0.598157 0.415135 O\n0.346938 0.388164 0.425096 O\n0.153061 0.888164 0.425096 O\n0.576452 0.170049 0.492133 O\n0.923548 0.670048 0.492133 O\n0.778131 0.391949 0.499345 O\n0.721869 0.891949 0.499345 O\n0.278131 0.108052 0.500655 O\n0.221870 0.608051 0.500655 O\n0.076452 0.329952 0.507867 O\n0.423549 0.829952 0.507867 O\n0.846939 0.111836 0.574904 O\n0.653061 0.611836 0.574904 O\n0.353895 0.401843 0.584865 O\n0.146105 0.901844 0.584865 O\n0.411660 0.126204 0.650261 O\n0.088340 0.626205 0.650261 O\n0.920590 0.364641 0.666862 O\n0.579410 0.864641 0.666862 O\n0.555263 0.496620 0.709348 O\n0.944738 0.996621 0.709348 O\n0.681326 0.142918 0.725867 O\n0.818674 0.642919 0.725867 O\n0.181326 0.142918 0.774132 O\n0.318673 0.642919 0.774132 O\n0.055261 0.496620 0.790652 O\n0.444738 0.996621 0.790652 O\n0.420590 0.364641 0.833139 O\n0.079411 0.864641 0.833139 O\n0.911659 0.126204 0.849739 O\n0.588341 0.626205 0.849739 O\n0.853894 0.401843 0.915134 O\n0.646104 0.901844 0.915134 O\n0.346938 0.111836 0.925096 O\n0.153061 0.611836 0.925096 O\n0.576452 0.329952 0.992133 O\n0.923548 0.829952 0.992133 O\n0.778131 0.108052 0.999345 O\n0.721869 0.608051 0.999345 O\n0.634856 0.185562 0.117381 Pm\n0.865144 0.685563 0.117381 Pm\n0.124627 0.326743 0.124891 Pm\n0.375372 0.826744 0.124891 Pm\n0.624629 0.326743 0.375108 Pm\n0.875372 0.826744 0.375108 Pm\n0.134856 0.185562 0.382620 Pm\n0.365143 0.685563 0.382620 Pm\n0.634856 0.314438 0.617381 Pm\n0.865144 0.814438 0.617381 Pm\n0.124627 0.173257 0.624891 Pm\n0.375372 0.673256 0.624891 Pm\n0.624629 0.173257 0.875108 Pm\n0.875372 0.673256 0.875108 Pm\n0.134856 0.314438 0.882620 Pm\n0.365143 0.814438 0.882620 Pm\n0.254648 0.070857 0.004957 Si\n0.245353 0.570857 0.004957 Si\n0.523015 0.480017 0.205324 Si\n0.976985 0.980017 0.205324 Si\n0.023015 0.480017 0.294676 Si\n0.476986 0.980017 0.294676 Si\n0.754648 0.070857 0.495044 Si\n0.745354 0.570857 0.495044 Si\n0.254648 0.429142 0.504957 Si\n0.245353 0.929143 0.504957 Si\n0.523015 0.019984 0.705324 Si\n0.976985 0.519983 0.705324 Si\n0.023015 0.019984 0.794676 Si\n0.476986 0.519983 0.794676 Si\n0.754648 0.429142 0.995044 Si\n0.745354 0.929143 0.995044 Si\n",
"nsites": 112,
"nelements": 4,
"elements": [
"H",
"O",
"Pm",
"Si"
],
"chemical_system": "H-O-Pm-Si",
"density": 5.1024271346896395,
"density_atomic": 0.0903405441185619,
"volume": 1239.7534362092447,
"volume_molar": 6.666044375487279,
"formula_full": "Pm16 Si16 H16 O64",
"formula_reduced": "PmSiHO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 61
},
{
"id": "oqmd-28773",
"created_at": "2022-09-04T15:17:43.915681Z",
"updated_at": "2022-09-04T15:17:43.915720Z",
"structure_string": "Sr20 Bi12\n1.0\n13.531963 0.000000 0.000000\n0.000000 10.294955 0.000000\n0.000000 0.000000 8.893430\nBi Sr\n12 20\ndirect\n0.328563 0.009851 0.062493 Bi\n0.328563 0.490148 0.062493 Bi\n0.014660 0.750000 0.074572 Bi\n0.514660 0.750000 0.425428 Bi\n0.828563 0.009851 0.437506 Bi\n0.828563 0.490148 0.437506 Bi\n0.171437 0.509852 0.562494 Bi\n0.171437 0.990148 0.562494 Bi\n0.485340 0.250000 0.574572 Bi\n0.985340 0.250000 0.925428 Bi\n0.671437 0.509852 0.937507 Bi\n0.671437 0.990148 0.937507 Bi\n0.496892 0.750000 0.035069 Sr\n0.794803 0.250000 0.153910 Sr\n0.773900 0.750000 0.177226 Sr\n0.077477 0.039134 0.192884 Sr\n0.077477 0.460867 0.192884 Sr\n0.577477 0.039134 0.307115 Sr\n0.577477 0.460867 0.307115 Sr\n0.273899 0.750000 0.322773 Sr\n0.294803 0.250000 0.346089 Sr\n0.996892 0.750000 0.464931 Sr\n0.003108 0.250000 0.535069 Sr\n0.705196 0.750000 0.653911 Sr\n0.726101 0.250000 0.677227 Sr\n0.422523 0.539133 0.692883 Sr\n0.422523 0.960867 0.692883 Sr\n0.922523 0.539133 0.807116 Sr\n0.922523 0.960867 0.807116 Sr\n0.226101 0.250000 0.822774 Sr\n0.205196 0.750000 0.846090 Sr\n0.503109 0.250000 0.964931 Sr\n",
"nsites": 32,
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"elements": [
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"volume": 1238.9521833628548,
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"formula_full": "Sr20 Bi12",
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{
"id": "oqmd-24996",
"created_at": "2022-09-04T15:17:43.837955Z",
"updated_at": "2022-09-04T15:17:43.837979Z",
"structure_string": "Ba20 Ge12\n1.0\n8.595536 0.000000 0.000000\n0.000000 8.595536 0.000000\n0.000000 0.000000 16.768809\nBa Ge\n20 12\ndirect\n0.579796 0.058078 0.108204 Ba\n0.920204 0.441922 0.108204 Ba\n0.441922 0.579796 0.108204 Ba\n0.058078 0.920204 0.108204 Ba\n0.250000 0.250000 0.226247 Ba\n0.750000 0.750000 0.273752 Ba\n0.558078 0.079796 0.391796 Ba\n0.941923 0.420204 0.391796 Ba\n0.420204 0.558078 0.391796 Ba\n0.079796 0.941923 0.391796 Ba\n0.920204 0.058078 0.608204 Ba\n0.579796 0.441922 0.608204 Ba\n0.058078 0.579796 0.608204 Ba\n0.441922 0.920204 0.608204 Ba\n0.250000 0.250000 0.726248 Ba\n0.750000 0.750000 0.773753 Ba\n0.941923 0.079796 0.891796 Ba\n0.558078 0.420204 0.891796 Ba\n0.079796 0.558078 0.891796 Ba\n0.420204 0.941923 0.891796 Ba\n0.250000 0.250000 0.009262 Ge\n0.857460 0.142540 0.250000 Ge\n0.642539 0.357460 0.250000 Ge\n0.142540 0.642539 0.250000 Ge\n0.357460 0.857460 0.250000 Ge\n0.750000 0.750000 0.490737 Ge\n0.250000 0.250000 0.509263 Ge\n0.642539 0.142540 0.750000 Ge\n0.857460 0.357460 0.750000 Ge\n0.357460 0.642539 0.750000 Ge\n0.142540 0.857460 0.750000 Ge\n0.750000 0.750000 0.990738 Ge\n",
"nsites": 32,
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"elements": [
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"chemical_system": "Ba-Ge",
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"volume": 1238.933925226953,
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"formula_full": "Ba20 Ge12",
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"formation_energy": -0.503364781875,
"spacegroup": 130
},
{
"id": "oqmd-15436",
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"structure_string": "Cu4 Te16 H48 C16 N4\n1.0\n9.548209 0.000000 0.000000\n0.000000 11.166783 0.000000\n-2.760280 0.000000 11.593045\nC Cu H N Te\n16 4 48 4 16\ndirect\n0.882847 0.264866 0.092742 C\n0.939830 0.475673 0.141623 C\n0.714129 0.389566 0.166571 C\n0.056670 0.828448 0.205981 C\n0.943330 0.328448 0.294019 C\n0.285871 0.889566 0.333429 C\n0.060170 0.975673 0.358377 C\n0.117153 0.764866 0.407258 C\n0.882847 0.235134 0.592742 C\n0.939830 0.024327 0.641623 C\n0.714129 0.110434 0.666571 C\n0.056670 0.671552 0.705981 C\n0.943330 0.171552 0.794019 C\n0.285871 0.610434 0.833429 C\n0.060170 0.524327 0.858377 C\n0.117153 0.735134 0.907258 C\n0.530650 0.966685 0.109988 Cu\n0.469350 0.466685 0.390012 Cu\n0.530650 0.533315 0.609988 Cu\n0.469350 0.033315 0.890012 Cu\n0.824852 0.291292 0.005532 H\n0.883538 0.501686 0.053947 H\n0.663385 0.415318 0.077553 H\n0.997417 0.249133 0.096139 H\n0.832557 0.184956 0.120067 H\n0.054082 0.457328 0.146443 H\n0.065994 0.901838 0.146933 H\n0.111714 0.748160 0.184478 H\n0.664818 0.307519 0.190470 H\n0.942738 0.810295 0.202467 H\n0.928415 0.546616 0.202479 H\n0.705169 0.462086 0.226627 H\n0.294831 0.962086 0.273373 H\n0.071585 0.046616 0.297521 H\n0.057262 0.310295 0.297533 H\n0.335182 0.807519 0.309530 H\n0.888286 0.248160 0.315522 H\n0.934006 0.401838 0.353067 H\n0.945918 0.957328 0.353557 H\n0.167443 0.684956 0.379933 H\n0.002583 0.749133 0.403861 H\n0.336615 0.915318 0.422447 H\n0.116462 0.001686 0.446053 H\n0.175148 0.791292 0.494468 H\n0.824852 0.208708 0.505532 H\n0.883538 0.998314 0.553947 H\n0.663385 0.084682 0.577553 H\n0.997417 0.250867 0.596139 H\n0.832557 0.315044 0.620067 H\n0.054082 0.042672 0.646443 H\n0.065994 0.598162 0.646933 H\n0.111714 0.751840 0.684478 H\n0.664818 0.192481 0.690470 H\n0.942738 0.689705 0.702467 H\n0.928415 0.953384 0.702479 H\n0.705169 0.037914 0.726627 H\n0.294831 0.537914 0.773373 H\n0.071585 0.453384 0.797521 H\n0.057262 0.189705 0.797533 H\n0.335182 0.692481 0.809530 H\n0.888286 0.251840 0.815522 H\n0.934006 0.098162 0.853067 H\n0.945918 0.542672 0.853557 H\n0.167443 0.815044 0.879933 H\n0.002583 0.750867 0.903861 H\n0.336615 0.584682 0.922447 H\n0.116462 0.498314 0.946053 H\n0.175148 0.708708 0.994468 H\n0.870427 0.364829 0.173780 N\n0.129573 0.864829 0.326220 N\n0.870427 0.135171 0.673780 N\n0.129573 0.635171 0.826220 N\n0.276381 0.046179 0.016044 Te\n0.325932 0.286196 0.088783 Te\n0.575066 0.738505 0.167788 Te\n0.365095 0.567847 0.193294 Te\n0.634905 0.067847 0.306706 Te\n0.424934 0.238505 0.332212 Te\n0.674068 0.786196 0.411217 Te\n0.723619 0.546179 0.483956 Te\n0.276381 0.453821 0.516044 Te\n0.325932 0.213804 0.588783 Te\n0.575066 0.761495 0.667788 Te\n0.365095 0.932153 0.693294 Te\n0.634905 0.432153 0.806706 Te\n0.424934 0.261495 0.832212 Te\n0.674068 0.713804 0.911217 Te\n0.723619 0.953821 0.983956 Te\n",
"nsites": 88,
"nelements": 5,
"elements": [
"C",
"Cu",
"H",
"N",
"Te"
],
"chemical_system": "C-Cu-H-N-Te",
"density": 3.4825504518940478,
"density_atomic": 0.07119264969512668,
"volume": 1236.082662702521,
"volume_molar": 8.458936120216118,
"formula_full": "Cu4 Te16 H48 C16 N4",
"formula_reduced": "CuTe4H12C4N",
"formula_anonymous": "ABC4D4E12",
"formation_energy": -0.11872901124486,
"spacegroup": 14
},
{
"id": "oqmd-11107",
"created_at": "2022-09-04T14:49:00.280084Z",
"updated_at": "2022-09-04T14:49:00.280120Z",
"structure_string": "Ta8 Te18 I8 O2\n1.0\n11.322455 3.124380 -0.063857\n-11.322455 3.124380 0.063857\n-11.035745 0.000000 17.532815\nI O Ta Te\n8 2 8 18\ndirect\n0.051880 0.331399 0.006089 I\n0.616325 0.274837 0.224390 I\n0.274837 0.616326 0.275610 I\n0.331399 0.051880 0.493912 I\n0.668601 0.948120 0.506088 I\n0.725165 0.383676 0.724391 I\n0.383676 0.725165 0.775610 I\n0.948120 0.668601 0.993911 I\n0.883909 0.883910 0.250000 O\n0.116091 0.116090 0.750000 O\n0.872234 0.001162 0.138363 Ta\n0.774089 0.623785 0.238981 Ta\n0.623785 0.774089 0.261019 Ta\n0.001162 0.872234 0.361637 Ta\n0.998838 0.127766 0.638363 Ta\n0.376213 0.225909 0.738980 Ta\n0.225909 0.376213 0.761019 Ta\n0.127767 0.998838 0.861637 Ta\n0.614121 0.652399 0.075308 Te\n0.463116 0.802934 0.097141 Te\n0.059341 0.940310 0.128865 Te\n0.821209 0.179207 0.163803 Te\n0.335537 0.335537 0.250000 Te\n0.179207 0.821210 0.336197 Te\n0.940309 0.059342 0.371135 Te\n0.802934 0.463116 0.402859 Te\n0.652399 0.614121 0.424692 Te\n0.347601 0.385879 0.575308 Te\n0.197067 0.536884 0.597141 Te\n0.059691 0.940658 0.628865 Te\n0.820792 0.178789 0.663804 Te\n0.664463 0.664463 0.750000 Te\n0.178789 0.820792 0.836197 Te\n0.940658 0.059691 0.871135 Te\n0.536884 0.197066 0.902859 Te\n0.385879 0.347601 0.924693 Te\n",
"nsites": 36,
"nelements": 4,
"elements": [
"I",
"O",
"Ta",
"Te"
],
"chemical_system": "I-O-Ta-Te",
"density": 6.437090305300552,
"density_atomic": 0.029124659300919932,
"volume": 1236.0659614261274,
"volume_molar": 20.677120023202416,
"formula_full": "Ta8 Te18 I8 O2",
"formula_reduced": "Ta4Te9I4O",
"formula_anonymous": "AB4C4D9",
"formation_energy": -0.576278371421777,
"spacegroup": 15
}
]
}