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{
"id": "mp-1097884",
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{
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{
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"created_at": "2022-09-04T14:48:27.270309Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n0.000150 0.001312 5.176179\n7.136640 -0.001629 0.000207\n-0.001861 8.165281 0.002054\nLi V O F\n4 4 4 12\ndirect\n0.452936 0.173719 0.137755 Li\n0.453082 0.326251 0.637656 Li\n0.547180 0.673678 0.138030 Li\n0.547067 0.826320 0.637958 Li\n0.043092 0.494087 0.957476 V\n0.043236 0.005941 0.457292 V\n0.957086 0.994085 0.957803 V\n0.956958 0.505951 0.457604 V\n0.154221 0.041845 0.270564 O\n0.154109 0.458121 0.770798 O\n0.845339 0.542003 0.271172 O\n0.845436 0.958017 0.771324 O\n0.316669 0.065171 0.607184 F\n0.316736 0.434803 0.107220 F\n0.683152 0.565113 0.607538 F\n0.683047 0.934935 0.107550 F\n0.288719 0.099669 0.939567 F\n0.288657 0.400336 0.439485 F\n0.711411 0.599590 0.939878 F\n0.711499 0.900363 0.439781 F\n0.849185 0.243836 0.506585 F\n0.849164 0.256150 0.006622 F\n0.150997 0.744003 0.506558 F\n0.151024 0.756010 0.006591 F\n",
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"spacegroup": 29
},
{
"id": "mp-1245862",
"created_at": "2022-09-04T14:48:27.320976Z",
"structure_string": "Li6 Mn3 N6\n1.0\n6.410227 0.786204 0.143281\n10.148863 6.052297 0.000000\n0.171304 -0.287252 4.919503\nLi Mn N\n6 3 6\ndirect\n0.681818 0.974535 0.812805 Li\n0.681818 0.343647 0.812805 Li\n0.318182 0.025465 0.187195 Li\n0.318182 0.656353 0.187195 Li\n0.186496 0.906752 0.719506 Li\n0.813504 0.093248 0.280494 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.405516 0.500000 Mn\n0.000000 0.594484 0.500000 Mn\n0.615009 0.835040 0.794188 N\n0.615009 0.549950 0.794188 N\n0.384991 0.164960 0.205812 N\n0.384991 0.450050 0.205812 N\n0.534464 0.732768 0.336660 N\n0.465536 0.267232 0.663340 N\n",
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"formula_full": "Li6 Mn3 N6",
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"spacegroup": 12
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{
"id": "mp-1211456",
"created_at": "2022-09-04T14:48:27.132121Z",
"structure_string": "La8 Zr4 Cu4 O24\n1.0\n7.922406 0.000000 0.000000\n0.000000 7.903870 0.000000\n0.000000 0.325720 8.685617\nLa Zr Cu O\n8 4 4 24\ndirect\n0.750000 0.284868 0.728538 La\n0.250000 0.715132 0.271462 La\n0.750000 0.796582 0.740733 La\n0.250000 0.203418 0.259267 La\n0.750000 0.283255 0.294219 La\n0.250000 0.716745 0.705781 La\n0.750000 0.769043 0.306865 La\n0.250000 0.230957 0.693135 La\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.750000 0.028669 0.468471 O\n0.250000 0.971331 0.531529 O\n0.750000 0.529206 0.911963 O\n0.250000 0.470794 0.088037 O\n0.968138 0.750521 0.546893 O\n0.031862 0.249479 0.453107 O\n0.468138 0.249479 0.453107 O\n0.531862 0.750521 0.546893 O\n0.750000 0.472089 0.510774 O\n0.250000 0.527911 0.489226 O\n0.443212 0.942119 0.232234 O\n0.556788 0.057881 0.767766 O\n0.943212 0.057881 0.767766 O\n0.056788 0.942119 0.232234 O\n0.946813 0.566229 0.227173 O\n0.053187 0.433771 0.772827 O\n0.446813 0.433771 0.772827 O\n0.553187 0.566229 0.227173 O\n0.750000 0.914297 0.036342 O\n0.250000 0.085703 0.963658 O\n0.946483 0.248104 0.077070 O\n0.053517 0.751896 0.922930 O\n0.446483 0.751896 0.922930 O\n0.553517 0.248104 0.077070 O\n",
"nsites": 40,
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"elements": [
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"chemical_system": "Cu-La-O-Zr",
"density": 6.455354124418798,
"density_atomic": 0.07354657164518429,
"volume": 543.8730739615534,
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"formula_full": "La8 Zr4 Cu4 O24",
"formula_reduced": "La2ZrCuO6",
"formula_anonymous": "ABC2D6",
"energy": -339.21382959,
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"spacegroup": 11
},
{
"id": "mp-9909",
"created_at": "2022-09-04T14:48:27.135663Z",
"structure_string": "Ba10 Sb6\n1.0\n5.067710 -8.777531 0.000000\n5.067710 8.777531 0.000000\n0.000000 0.000000 7.910811\nBa Sb\n10 6\ndirect\n0.000000 0.255787 0.750000 Ba\n0.000000 0.744213 0.250000 Ba\n0.255787 0.255787 0.250000 Ba\n0.255787 0.000000 0.750000 Ba\n0.744213 0.744213 0.750000 Ba\n0.744213 0.000000 0.250000 Ba\n0.333333 0.666667 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.608882 0.000000 0.750000 Sb\n0.608882 0.608882 0.250000 Sb\n0.000000 0.391118 0.250000 Sb\n0.000000 0.608882 0.750000 Sb\n0.391118 0.391118 0.750000 Sb\n0.391118 0.000000 0.250000 Sb\n",
"nsites": 16,
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"elements": [
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"density": 4.96391813419507,
"density_atomic": 0.022734470930118728,
"volume": 703.7770990660323,
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"formula_full": "Ba10 Sb6",
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"spacegroup": 193
},
{
"id": "mp-1227906",
"created_at": "2022-09-04T14:48:27.144698Z",
"structure_string": "Ba1 La1 Mn1 Sn1 O6\n1.0\n-5.698357 -0.000051 -0.000087\n-0.000086 0.073532 -5.713897\n-2.849259 -4.211697 -2.804075\nBa La Mn Sn O\n1 1 1 1 6\ndirect\n0.752314 0.255850 0.495383 Ba\n0.246817 0.727135 0.506385 La\n0.504204 0.509290 0.991594 Mn\n0.000189 0.999145 0.999629 Sn\n0.761200 0.806993 0.477594 O\n0.235712 0.136470 0.528578 O\n0.283204 0.317759 0.915864 O\n0.230117 0.714797 0.084549 O\n0.800919 0.317766 0.915868 O\n0.685324 0.714794 0.084556 O\n",
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"formula_full": "Ba1 La1 Mn1 Sn1 O6",
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{
"id": "mp-558830",
"created_at": "2022-09-04T14:48:27.146057Z",
"structure_string": "Zn2 Te2 Mo2 O12\n1.0\n5.101379 0.000000 0.000000\n0.000000 5.352422 0.000000\n0.000000 0.000000 9.205844\nZn Te Mo O\n2 2 2 12\ndirect\n0.500000 0.500000 0.524929 Zn\n0.000000 0.000000 0.475071 Zn\n0.000000 0.500000 0.259981 Te\n0.500000 0.000000 0.740019 Te\n0.000000 0.500000 0.806981 Mo\n0.500000 0.000000 0.193019 Mo\n0.220560 0.326008 0.396860 O\n0.779440 0.673992 0.396860 O\n0.737190 0.679376 0.705863 O\n0.279440 0.826008 0.603140 O\n0.656902 0.787573 0.079829 O\n0.843098 0.287573 0.920171 O\n0.262810 0.320624 0.705863 O\n0.720560 0.173992 0.603140 O\n0.237190 0.820624 0.294137 O\n0.762810 0.179376 0.294137 O\n0.156902 0.712427 0.920171 O\n0.343098 0.212427 0.079829 O\n",
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"volume": 251.3631142081916,
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"formula_full": "Zn2 Te2 Mo2 O12",
"formula_reduced": "ZnTeMoO6",
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{
"id": "mp-1282881",
"created_at": "2022-09-04T14:48:27.147610Z",
"structure_string": "Li2 Co8 O16\n1.0\n5.700366 0.002842 -0.001188\n-2.850399 1.640906 5.018178\n-0.004905 -9.783875 -0.022615\nLi Co O\n2 8 16\ndirect\n0.750943 0.001290 0.251494 Li\n0.249962 0.998734 0.748563 Li\n0.499725 0.500009 0.999999 Co\n0.752162 0.503865 0.751212 Co\n0.748680 0.495870 0.248718 Co\n0.500176 0.500038 0.499994 Co\n0.999633 0.500007 0.999994 Co\n0.001283 0.499955 0.500020 Co\n0.247521 0.496010 0.248281 Co\n0.251143 0.504235 0.751743 Co\n0.906759 0.313313 0.636626 O\n0.404613 0.310225 0.136812 O\n0.594495 0.689808 0.863212 O\n0.093952 0.686560 0.363322 O\n0.096314 0.694551 0.866609 O\n0.594953 0.688077 0.361775 O\n0.137538 0.299482 0.378970 O\n0.653606 0.309858 0.882879 O\n0.337141 0.701900 0.621958 O\n0.844059 0.690234 0.117142 O\n0.154313 0.307919 0.882443 O\n0.664730 0.300759 0.378558 O\n0.346557 0.691990 0.117532 O\n0.861754 0.697946 0.620606 O\n0.406057 0.311990 0.638186 O\n0.901933 0.305376 0.133351 O\n",
"nsites": 26,
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"volume": 279.62723039183413,
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"formula_full": "Li2 Co8 O16",
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{
"id": "mp-781494",
"created_at": "2022-09-04T14:48:27.159063Z",
"structure_string": "Li4 Ti3 Mn3 Cu2 O16\n1.0\n2.913362 5.114963 0.000000\n-2.913362 5.114963 0.000000\n0.000000 0.003953 9.706298\nLi Ti Mn Cu O\n4 3 3 2 16\ndirect\n0.324020 0.324020 0.890628 Li\n0.012433 0.012433 0.996043 Li\n0.999254 0.999254 0.498285 Li\n0.669710 0.669710 0.393845 Li\n0.181261 0.671664 0.213216 Ti\n0.671664 0.181261 0.213216 Ti\n0.821033 0.821033 0.713128 Ti\n0.177745 0.177745 0.216566 Mn\n0.328290 0.820957 0.714735 Mn\n0.820957 0.328290 0.714735 Mn\n0.331318 0.331318 0.491249 Cu\n0.668140 0.668140 0.990100 Cu\n0.151389 0.672807 0.603754 O\n0.495631 0.495631 0.320316 O\n0.336609 0.336609 0.105576 O\n0.013782 0.013782 0.314835 O\n0.991997 0.991997 0.812307 O\n0.672807 0.151389 0.603754 O\n0.047120 0.485983 0.336374 O\n0.485983 0.047120 0.336374 O\n0.852763 0.852763 0.108924 O\n0.149395 0.149395 0.613705 O\n0.509743 0.950194 0.834768 O\n0.950194 0.509743 0.834768 O\n0.656746 0.656746 0.606947 O\n0.327868 0.852121 0.104798 O\n0.503256 0.503256 0.822915 O\n0.852121 0.327868 0.104798 O\n",
"nsites": 28,
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"volume": 289.2814357131297,
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"formula_full": "Li4 Ti3 Mn3 Cu2 O16",
"formula_reduced": "Li4Ti3Mn3(CuO8)2",
"formula_anonymous": "A2B3C3D4E16",
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{
"id": "mp-1222316",
"created_at": "2022-09-04T14:48:27.162127Z",
"structure_string": "Lu2 Si3 Pd1\n1.0\n0.000000 0.000000 -3.866714\n-2.061285 -3.570142 0.000000\n-6.052754 3.494467 0.000000\nLu Si Pd\n2 3 1\ndirect\n0.000000 0.000016 0.994546 Lu\n0.000000 0.500037 0.506459 Lu\n0.500000 0.000030 0.665152 Si\n0.500000 0.000046 0.333745 Si\n0.500000 0.500044 0.832624 Si\n0.500000 0.500028 0.167475 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Lu",
"Si",
"Pd"
],
"chemical_system": "Lu-Pd-Si",
"density": 8.057750968543983,
"density_atomic": 0.053855680448345766,
"volume": 111.40886068192452,
"volume_molar": 11.181997348962984,
"formula_full": "Lu2 Si3 Pd1",
"formula_reduced": "Lu2Si3Pd",
"formula_anonymous": "AB2C3",
"energy": -35.22558248,
"energy_per_atom": -5.870930413333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.22558248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0318771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.716000Z",
"spacegroup": 25
},
{
"id": "mp-1080241",
"created_at": "2022-09-04T14:48:27.167102Z",
"structure_string": "Li12 Ge6 S36 O126\n1.0\n-7.403196 -12.822749 -0.000001\n-14.806343 -0.000029 0.000008\n-7.403173 -4.274264 -13.097324\nLi Ge S O\n12 6 36 126\ndirect\n0.645377 0.312455 0.029523 Li\n0.012655 0.645377 0.029525 Li\n0.312448 0.012651 0.029523 Li\n0.354623 0.687545 0.970477 Li\n0.987345 0.354623 0.970475 Li\n0.687552 0.987349 0.970477 Li\n0.848302 0.169255 0.534092 Li\n0.448358 0.848298 0.534093 Li\n0.169253 0.448352 0.534092 Li\n0.151698 0.830745 0.465908 Li\n0.551642 0.151702 0.465907 Li\n0.830747 0.551648 0.465908 Li\n0.916960 0.916963 0.249097 Ge\n0.083040 0.083037 0.750903 Ge\n0.256112 0.256105 0.231660 Ge\n0.743888 0.743895 0.768340 Ge\n0.578751 0.578751 0.263769 Ge\n0.421249 0.421249 0.736231 Ge\n0.845956 0.842701 0.134674 S\n0.176665 0.845957 0.134673 S\n0.842708 0.176667 0.134669 S\n0.154044 0.157299 0.865326 S\n0.823335 0.154043 0.865327 S\n0.157292 0.823333 0.865331 S\n0.423092 0.118455 0.359351 S\n0.099092 0.423087 0.359353 S\n0.118462 0.099096 0.359350 S\n0.576908 0.881545 0.640649 S\n0.900908 0.576913 0.640647 S\n0.881538 0.900904 0.640650 S\n0.505038 0.137126 0.146485 S\n0.211340 0.505039 0.146489 S\n0.137130 0.211334 0.146488 S\n0.494962 0.862874 0.853515 S\n0.788660 0.494961 0.853511 S\n0.862870 0.788666 0.853512 S\n0.730978 0.825551 0.347320 S\n0.096153 0.730970 0.347317 S\n0.825555 0.096152 0.347316 S\n0.269022 0.174449 0.652680 S\n0.903847 0.269030 0.652683 S\n0.174445 0.903848 0.652684 S\n0.502322 0.523015 0.141266 S\n0.833403 0.502332 0.141257 S\n0.523016 0.833396 0.141259 S\n0.497678 0.476985 0.858734 S\n0.166597 0.497669 0.858743 S\n0.476984 0.166604 0.858741 S\n0.765245 0.428868 0.360792 S\n0.445099 0.765245 0.360792 S\n0.428871 0.445102 0.360791 S\n0.234755 0.571132 0.639208 S\n0.554901 0.234755 0.639208 S\n0.571129 0.554898 0.639209 S\n0.925053 0.853585 0.162528 O\n0.058830 0.925058 0.162527 O\n0.853590 0.058831 0.162523 O\n0.074947 0.146415 0.837472 O\n0.941170 0.074942 0.837473 O\n0.146410 0.941169 0.837477 O\n0.778515 0.902689 0.336393 O\n0.982404 0.778518 0.336389 O\n0.902688 0.982404 0.336391 O\n0.221485 0.097311 0.663607 O\n0.017596 0.221482 0.663611 O\n0.097312 0.017596 0.663609 O\n0.493096 0.061728 0.266591 O\n0.178583 0.493089 0.266596 O\n0.061728 0.178584 0.266591 O\n0.506904 0.938272 0.733409 O\n0.821417 0.506911 0.733404 O\n0.938272 0.821416 0.733409 O\n0.729844 0.863912 0.230296 O\n0.175947 0.729847 0.230288 O\n0.863913 0.175949 0.230294 O\n0.270156 0.136088 0.769704 O\n0.824053 0.270153 0.769712 O\n0.136087 0.824051 0.769706 O\n0.335862 0.222723 0.317049 O\n0.124360 0.335859 0.317051 O\n0.222725 0.124364 0.317051 O\n0.664138 0.777277 0.682951 O\n0.875640 0.664141 0.682949 O\n0.777275 0.875636 0.682949 O\n0.814244 0.930772 0.048774 O\n0.206204 0.814252 0.048766 O\n0.930779 0.206196 0.048770 O\n0.185756 0.069228 0.951226 O\n0.793796 0.185748 0.951234 O\n0.069221 0.793804 0.951230 O\n0.800655 0.712604 0.372137 O\n0.114611 0.800653 0.372133 O\n0.712599 0.114606 0.372137 O\n0.199345 0.287396 0.627863 O\n0.885389 0.199347 0.627867 O\n0.287401 0.885394 0.627863 O\n0.380287 0.037524 0.443529 O\n0.138649 0.380283 0.443534 O\n0.037522 0.138654 0.443531 O\n0.619713 0.962476 0.556471 O\n0.861351 0.619717 0.556466 O\n0.962478 0.861346 0.556469 O\n0.884476 0.731884 0.136473 O\n0.247161 0.884478 0.136477 O\n0.731887 0.247165 0.136472 O\n0.115524 0.268116 0.863527 O\n0.752839 0.115522 0.863523 O\n0.268113 0.752835 0.863528 O\n0.572159 0.057837 0.093203 O\n0.276794 0.572163 0.093207 O\n0.057835 0.276786 0.093206 O\n0.427841 0.942163 0.906797 O\n0.723206 0.427837 0.906793 O\n0.942164 0.723214 0.906794 O\n0.540676 0.221522 0.125233 O\n0.112557 0.540687 0.125241 O\n0.221520 0.112559 0.125239 O\n0.459324 0.778478 0.874767 O\n0.887443 0.459313 0.874759 O\n0.778480 0.887441 0.874761 O\n0.617554 0.857933 0.405618 O\n0.118897 0.617550 0.405606 O\n0.857934 0.118898 0.405611 O\n0.382446 0.142067 0.594382 O\n0.881103 0.382450 0.594394 O\n0.142066 0.881102 0.594389 O\n0.589177 0.515576 0.173614 O\n0.721635 0.589181 0.173608 O\n0.515580 0.721633 0.173611 O\n0.410823 0.484424 0.826386 O\n0.278365 0.410819 0.826392 O\n0.484420 0.278367 0.826389 O\n0.387590 0.181496 0.144438 O\n0.286462 0.387595 0.144432 O\n0.181499 0.286468 0.144432 O\n0.612410 0.818504 0.855562 O\n0.713538 0.612405 0.855568 O\n0.818501 0.713532 0.855568 O\n0.655036 0.450950 0.354499 O\n0.539516 0.655036 0.354506 O\n0.450947 0.539519 0.354500 O\n0.344964 0.549050 0.645501 O\n0.460484 0.344964 0.645494 O\n0.549053 0.460481 0.645500 O\n0.495208 0.149900 0.367475 O\n0.987412 0.495205 0.367476 O\n0.149908 0.987417 0.367470 O\n0.504792 0.850100 0.632525 O\n0.012588 0.504795 0.632524 O\n0.850092 0.012583 0.632530 O\n0.445693 0.632201 0.087361 O\n0.834750 0.445699 0.087353 O\n0.632199 0.834751 0.087353 O\n0.554307 0.367799 0.912639 O\n0.165250 0.554301 0.912647 O\n0.367801 0.165249 0.912647 O\n0.797884 0.323760 0.433363 O\n0.445009 0.797887 0.433363 O\n0.323752 0.444999 0.433361 O\n0.202116 0.676240 0.566637 O\n0.554991 0.202113 0.566637 O\n0.676248 0.555001 0.566639 O\n0.849899 0.407206 0.251292 O\n0.491615 0.849896 0.251295 O\n0.407202 0.491604 0.251293 O\n0.150101 0.592794 0.748708 O\n0.508385 0.150104 0.748705 O\n0.592798 0.508396 0.748707 O\n0.546190 0.436884 0.099148 O\n0.917780 0.546190 0.099144 O\n0.436885 0.917779 0.099149 O\n0.453810 0.563116 0.900852 O\n0.082220 0.453810 0.900856 O\n0.563115 0.082221 0.900851 O\n0.769244 0.521067 0.365466 O\n0.344232 0.769249 0.365471 O\n0.521060 0.344234 0.365469 O\n0.230756 0.478933 0.634534 O\n0.655768 0.230751 0.634529 O\n0.478940 0.655766 0.634531 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Li",
"Ge",
"S",
"O"
],
"chemical_system": "Ge-Li-O-S",
"density": 2.463731138847519,
"density_atomic": 0.07238713707345718,
"volume": 2486.6296316891107,
"volume_molar": 8.319352033343767,
"formula_full": "Li12 Ge6 S36 O126",
"formula_reduced": "Li2Ge(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1156.56257615,
"energy_per_atom": -6.425347645277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1070.00057615,
"band_gap": 3.7676,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.305000Z",
"spacegroup": 148
}
]
}