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{
"id": "mp-534982",
"created_at": "2022-09-04T14:46:02.019223Z",
"structure_string": "Al13 Si5 H14 Cl1 O34 F4\n1.0\n9.873647 0.000000 0.000000\n4.914669 8.584817 0.000000\n4.886615 2.796800 8.133117\nAl Si H Cl O F\n13 5 14 1 34 4\ndirect\n0.233475 0.601038 0.228235 Al\n0.593697 0.234783 0.236853 Al\n0.935436 0.245774 0.231187 Al\n0.227290 0.939743 0.233535 Al\n0.233668 0.228162 0.600187 Al\n0.939250 0.599862 0.213289 Al\n0.597007 0.939787 0.230187 Al\n0.232617 0.236344 0.936938 Al\n0.940417 0.215916 0.606662 Al\n0.233361 0.934961 0.595825 Al\n0.594145 0.231383 0.938296 Al\n0.234494 0.593233 0.934077 Al\n0.247033 0.252974 0.248275 Al\n0.886512 0.886580 0.342328 Si\n0.751038 0.745148 0.746812 Si\n0.343862 0.884193 0.885342 Si\n0.885798 0.339304 0.888141 Si\n0.884380 0.882205 0.882342 Si\n0.650703 0.355871 0.345070 H\n0.353597 0.650839 0.347859 H\n0.654108 0.650583 0.320081 H\n0.352051 0.346474 0.650923 H\n0.650884 0.326079 0.651361 H\n0.337262 0.646876 0.646835 H\n0.988881 0.486785 0.483935 H\n0.487968 0.063582 0.488318 H\n0.797277 0.529551 0.528313 H\n0.525752 0.811719 0.521124 H\n0.507470 0.065904 0.913133 H\n0.056767 0.466583 0.008237 H\n0.527457 0.521812 0.818900 H\n0.497183 0.496102 0.067890 H\n0.500717 0.499946 0.499413 Cl\n0.999632 0.726598 0.273941 O\n0.726202 0.998976 0.275241 O\n0.996915 0.999047 0.282968 O\n0.275170 0.996551 0.726986 O\n0.999143 0.271148 0.727597 O\n0.813560 0.808848 0.545857 O\n0.548194 0.812722 0.811502 O\n0.724391 0.275445 0.999137 O\n0.279203 0.724584 0.996302 O\n0.813703 0.543388 0.811768 O\n0.815912 0.813827 0.815065 O\n0.999644 0.271917 0.999393 O\n0.281771 0.995647 0.998531 O\n0.453711 0.455874 0.187880 O\n0.999079 0.992699 0.722806 O\n0.450085 0.184113 0.455509 O\n0.721320 0.275479 0.285291 O\n0.274946 0.721232 0.286052 O\n0.001396 0.730371 0.992328 O\n0.723719 0.995697 0.995702 O\n0.916081 0.450404 0.187205 O\n0.273033 0.285749 0.719797 O\n0.719267 0.719750 0.283219 O\n0.457299 0.904112 0.456317 O\n0.906715 0.466790 0.470023 O\n0.283413 0.717615 0.715976 O\n0.721388 0.283430 0.717498 O\n0.457531 0.182974 0.899950 O\n0.174346 0.450424 0.923787 O\n0.177149 0.167274 0.180058 O\n0.457400 0.455198 0.899737 O\n0.472865 0.172954 0.174533 O\n0.176209 0.476556 0.178805 O\n0.170378 0.175774 0.475154 O\n0.179417 0.453330 0.455428 F\n0.451838 0.901992 0.193099 F\n0.193712 0.906145 0.450362 F\n0.902706 0.195269 0.457297 F\n",
"nsites": 71,
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"elements": [
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"H",
"Cl",
"O",
"F"
],
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"density": 2.7958426832866032,
"density_atomic": 0.10298943853653525,
"volume": 689.3910774628888,
"volume_molar": 5.847338179112084,
"formula_full": "Al13 Si5 H14 Cl1 O34 F4",
"formula_reduced": "Al13Si5H14Cl(O17F2)2",
"formula_anonymous": "AB4C5D13E14F34",
"energy": -497.09604773000007,
"energy_per_atom": -7.001352784929578,
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"total_magnetization": 1.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.489000Z",
"spacegroup": 1
},
{
"id": "mp-1235047",
"created_at": "2022-09-04T14:46:03.604169Z",
"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.942896 0.065102 0.000000\n0.063005 4.152112 0.000000\n0.000000 0.000000 11.698982\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.511360 0.511232 0.176099 Ba\n0.511360 0.511232 0.823901 Ba\n0.843559 0.839705 0.500000 Li\n0.434205 0.417784 0.500000 Sm\n0.004152 0.006445 0.000000 Co\n0.014587 0.016660 0.331866 Cu\n0.014587 0.016660 0.668134 Cu\n0.511353 0.989864 0.374743 O\n0.511353 0.989864 0.625257 O\n0.004413 0.003938 0.154673 O\n0.004413 0.003938 0.845327 O\n0.984139 0.511168 0.375047 O\n0.984139 0.511168 0.624954 O\n0.999711 0.503675 0.000000 O\n",
"nsites": 14,
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"elements": [
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"Li",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Li-O-Sm",
"density": 6.33044216455987,
"density_atomic": 0.07311464991622124,
"volume": 191.48009347021377,
"volume_molar": 8.236571968682744,
"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
"formula_reduced": "Ba2LiSmCoCu2O7",
"formula_anonymous": "ABCD2E2F7",
"energy": -88.92249248,
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"spacegroup": 6
},
{
"id": "mp-1211795",
"created_at": "2022-09-04T14:46:07.275529Z",
"structure_string": "K2 Na2 Si10 Sn2 W6 O26\n1.0\n8.177344 5.336801 0.000000\n-8.177344 5.336801 0.000000\n0.000000 2.535046 9.001331\nK Na Si Sn W O\n2 2 10 2 6 26\ndirect\n0.602096 0.602096 0.116282 K\n0.397904 0.397904 0.883718 K\n0.873748 0.126252 0.000000 Na\n0.126252 0.873748 0.000000 Na\n0.316104 0.116809 0.244804 Si\n0.683896 0.883191 0.755196 Si\n0.883191 0.683896 0.755196 Si\n0.116809 0.316104 0.244804 Si\n0.811012 0.188988 0.500000 Si\n0.188988 0.811012 0.500000 Si\n0.657425 0.231031 0.228033 Si\n0.342575 0.768969 0.771967 Si\n0.768969 0.342575 0.771967 Si\n0.231031 0.657425 0.228033 Si\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.898159 0.898159 0.272591 W\n0.101841 0.101841 0.727409 W\n0.551162 0.736297 0.424092 W\n0.448838 0.263703 0.575908 W\n0.263703 0.448838 0.575908 W\n0.736297 0.551162 0.424092 W\n0.687533 0.182154 0.396226 O\n0.312467 0.817846 0.603774 O\n0.817846 0.312467 0.603774 O\n0.182154 0.687533 0.396226 O\n0.780421 0.780421 0.767354 O\n0.219579 0.219579 0.232646 O\n0.403943 0.783892 0.143340 O\n0.596057 0.216108 0.856660 O\n0.216108 0.596057 0.856660 O\n0.783892 0.403943 0.143340 O\n0.640537 0.092440 0.144004 O\n0.359463 0.907560 0.855996 O\n0.907560 0.359463 0.855996 O\n0.092440 0.640537 0.144004 O\n0.322523 0.047644 0.098252 O\n0.677477 0.952356 0.901748 O\n0.952356 0.677477 0.901748 O\n0.047644 0.322523 0.098252 O\n0.757313 0.017229 0.600430 O\n0.242687 0.982771 0.399570 O\n0.982771 0.242687 0.399570 O\n0.017229 0.757313 0.600430 O\n0.488977 0.240312 0.253002 O\n0.511023 0.759688 0.746998 O\n0.759688 0.511023 0.746998 O\n0.240312 0.488977 0.253002 O\n",
"nsites": 48,
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"elements": [
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"Si",
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],
"chemical_system": "K-Na-O-Si-Sn-W",
"density": 4.568455700008188,
"density_atomic": 0.061095782690988726,
"volume": 785.6516094208205,
"volume_molar": 9.856884542193173,
"formula_full": "K2 Na2 Si10 Sn2 W6 O26",
"formula_reduced": "KNaSi5SnW3O13",
"formula_anonymous": "ABCD3E5F13",
"energy": -361.95779295,
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"updated_at": "2021-11-28T01:37:25.002000Z",
"spacegroup": 12
},
{
"id": "mp-760207",
"created_at": "2022-09-04T14:46:07.523345Z",
"structure_string": "Na4 Li8 Co4 C8 S2 O32\n1.0\n0.000000 6.938815 6.956556\n6.624022 0.000000 6.956556\n6.624022 6.938815 0.000000\nNa Li Co C S O\n4 8 4 8 2 32\ndirect\n0.472072 0.472072 0.027928 Na\n0.222072 0.222072 0.777928 Na\n0.027928 0.027928 0.472072 Na\n0.777928 0.777928 0.222072 Na\n0.943102 0.291736 0.152639 Li\n0.637477 0.097361 0.958264 Li\n0.152639 0.612523 0.943102 Li\n0.958264 0.306898 0.637477 Li\n0.291736 0.943102 0.612523 Li\n0.097361 0.637477 0.306898 Li\n0.612523 0.152639 0.291736 Li\n0.306898 0.958264 0.097361 Li\n0.625000 0.625000 0.125000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.851297 0.461596 0.839288 C\n0.402181 0.410712 0.788404 C\n0.461596 0.851297 0.847819 C\n0.839288 0.847819 0.851297 C\n0.410712 0.402181 0.398703 C\n0.788404 0.398703 0.402181 C\n0.847819 0.839288 0.461596 C\n0.398703 0.788404 0.410712 C\n0.000000 0.000000 0.000000 S\n0.250000 0.250000 0.250000 S\n0.063959 0.810023 0.060642 O\n0.717836 0.837887 0.997485 O\n0.810023 0.063959 0.065376 O\n0.060642 0.065376 0.063959 O\n0.446792 0.997485 0.837887 O\n0.065376 0.060642 0.810023 O\n0.831727 0.464682 0.982223 O\n0.528632 0.267777 0.785318 O\n0.729662 0.465440 0.818124 O\n0.263226 0.431876 0.784560 O\n0.465440 0.729662 0.986774 O\n0.997485 0.446792 0.717836 O\n0.431876 0.263226 0.520338 O\n0.412113 0.532164 0.803208 O\n0.982223 0.721368 0.831727 O\n0.785318 0.418273 0.528632 O\n0.464682 0.831727 0.721368 O\n0.267777 0.528632 0.418273 O\n0.837887 0.717836 0.446792 O\n0.818124 0.986774 0.729662 O\n0.252515 0.803208 0.532164 O\n0.784560 0.520338 0.263226 O\n0.986774 0.818124 0.465440 O\n0.520338 0.784560 0.431876 O\n0.721368 0.982223 0.464682 O\n0.418273 0.785318 0.267777 O\n0.184624 0.189358 0.439977 O\n0.803208 0.252515 0.412113 O\n0.189358 0.184624 0.186041 O\n0.439977 0.186041 0.184624 O\n0.532164 0.412113 0.252515 O\n0.186041 0.439977 0.189358 O\n",
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"elements": [
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"C",
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],
"chemical_system": "C-Co-Li-Na-O-S",
"density": 2.7405739227590287,
"density_atomic": 0.09069777593280882,
"volume": 639.4864637360881,
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"formula_full": "Na4 Li8 Co4 C8 S2 O32",
"formula_reduced": "Na2Li4Co2C4SO16",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -404.50932899,
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"spacegroup": 70
},
{
"id": "mp-1181719",
"created_at": "2022-09-04T14:46:07.733858Z",
"structure_string": "Na2 Zn8 H12 S2 Cl2 O32\n1.0\n8.425544 0.000000 0.000000\n-4.141084 7.407980 0.000000\n-0.119726 -0.303171 12.380951\nNa Zn H S Cl O\n2 8 12 2 2 32\ndirect\n0.670154 0.313326 0.553374 Na\n0.329846 0.686674 0.446626 Na\n0.407990 0.125968 0.011112 Zn\n0.871522 0.285022 0.004107 Zn\n0.716686 0.587109 0.009358 Zn\n0.592010 0.874032 0.988888 Zn\n0.128478 0.714978 0.995893 Zn\n0.283314 0.412891 0.990642 Zn\n0.000423 0.005098 0.152599 Zn\n0.999577 0.994902 0.847401 Zn\n0.633940 0.092935 0.152655 H\n0.914776 0.527552 0.156696 H\n0.471581 0.385144 0.154047 H\n0.366060 0.907065 0.847345 H\n0.085224 0.472448 0.843304 H\n0.528419 0.614856 0.845953 H\n0.236498 0.914362 0.169632 H\n0.088550 0.322843 0.162612 H\n0.677009 0.767390 0.167135 H\n0.763502 0.085638 0.830368 H\n0.911450 0.677157 0.837388 H\n0.322991 0.232610 0.832865 H\n0.670587 0.339164 0.769249 S\n0.329413 0.660836 0.230751 S\n0.020246 0.046080 0.331841 Cl\n0.979754 0.953920 0.668159 Cl\n0.628900 0.102906 0.074679 O\n0.899293 0.522332 0.078458 O\n0.478387 0.375951 0.075886 O\n0.371100 0.897094 0.925321 O\n0.100707 0.477668 0.921542 O\n0.521613 0.624049 0.924114 O\n0.188801 0.940623 0.102788 O\n0.062379 0.249183 0.094912 O\n0.751573 0.813706 0.101814 O\n0.811199 0.059377 0.897212 O\n0.937621 0.750817 0.905088 O\n0.248427 0.186294 0.898186 O\n0.670905 0.335841 0.891570 O\n0.329095 0.664159 0.108430 O\n0.664911 0.171454 0.724278 O\n0.838877 0.498363 0.731152 O\n0.507446 0.347318 0.728945 O\n0.335089 0.828546 0.275722 O\n0.161123 0.501637 0.268848 O\n0.492554 0.652682 0.271055 O\n0.628554 0.194458 0.318431 O\n0.850291 0.609157 0.344140 O\n0.519857 0.250676 0.301973 O\n0.371446 0.805542 0.681569 O\n0.149709 0.390843 0.655860 O\n0.480143 0.749324 0.698027 O\n0.339424 0.138977 0.503110 O\n0.721879 0.023186 0.479728 O\n0.873151 0.609368 0.442842 O\n0.660576 0.861023 0.496890 O\n0.278121 0.976814 0.520272 O\n0.126849 0.390632 0.557158 O\n",
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"H",
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"formula_full": "Na2 Zn8 H12 S2 Cl2 O32",
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"energy": -303.63288909,
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"spacegroup": 2
},
{
"id": "mp-1233485",
"created_at": "2022-09-04T14:40:41.721201Z",
"structure_string": "K2 Ba1 Mg1 Co1 N6 O12\n1.0\n6.905013 -0.110053 -3.855775\n-2.250861 6.192789 -3.677018\n0.021595 0.253826 7.878398\nK Ba Mg Co N O\n2 1 1 1 6 12\ndirect\n0.217742 0.708211 0.381080 K\n0.836662 0.327131 0.618920 K\n0.508430 0.476208 0.000000 Ba\n0.435545 0.922673 0.000000 Mg\n0.995071 0.993325 0.000000 Co\n0.164016 0.803293 0.000000 N\n0.815171 0.176273 0.000001 N\n0.194453 0.200018 0.403352 N\n0.791102 0.796666 0.596648 N\n0.174988 0.180767 0.999999 N\n0.817810 0.805133 0.000000 N\n0.657990 0.137947 0.813136 O\n0.844855 0.324811 0.186865 O\n0.164560 0.691860 0.808908 O\n0.355652 0.882952 0.191092 O\n0.343897 0.153719 0.000001 O\n0.664026 0.612093 0.480893 O\n0.843541 0.638206 0.000000 O\n0.653238 0.838845 0.000000 O\n0.797664 0.863997 0.479023 O\n0.318639 0.384973 0.520977 O\n0.183133 0.131200 0.519107 O\n0.145921 0.347026 0.000000 O\n",
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],
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},
{
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"id": "mp-1211315",
"created_at": "2022-09-04T14:40:04.122167Z",
"structure_string": "Na8 H48 C16 S16 N24 O16\n1.0\n20.120781 0.000000 0.000000\n0.000000 8.737786 0.000000\n0.000000 0.230392 8.976837\nNa H C S N O\n8 48 16 16 24 16\ndirect\n0.497378 0.973094 0.283718 Na\n0.502622 0.026906 0.716282 Na\n0.997378 0.526906 0.716282 Na\n0.002622 0.473094 0.283718 Na\n0.506525 0.707739 0.018341 Na\n0.493475 0.292261 0.981659 Na\n0.006525 0.792261 0.981659 Na\n0.993475 0.207739 0.018341 Na\n0.230505 0.747439 0.230807 H\n0.769495 0.252561 0.769193 H\n0.730505 0.752561 0.769193 H\n0.269495 0.247439 0.230807 H\n0.950818 0.780817 0.269627 H\n0.049182 0.219183 0.730373 H\n0.450818 0.719183 0.730373 H\n0.549182 0.280817 0.269627 H\n0.528104 0.707833 0.688737 H\n0.471896 0.292167 0.311263 H\n0.028104 0.792167 0.311263 H\n0.971896 0.207833 0.688737 H\n0.714956 0.813549 0.254394 H\n0.285044 0.186451 0.745606 H\n0.214956 0.686451 0.745606 H\n0.785044 0.313549 0.254394 H\n0.646656 0.803183 0.798101 H\n0.353344 0.196817 0.201899 H\n0.146656 0.696817 0.201899 H\n0.853344 0.303183 0.798101 H\n0.390639 0.538179 0.079139 H\n0.609361 0.461821 0.920861 H\n0.890639 0.961821 0.920861 H\n0.109361 0.038179 0.079139 H\n0.634153 0.743708 0.261350 H\n0.365847 0.256292 0.738650 H\n0.134153 0.756292 0.738650 H\n0.865847 0.243708 0.261350 H\n0.892958 0.961304 0.094051 H\n0.107042 0.038696 0.905949 H\n0.392958 0.538696 0.905949 H\n0.607042 0.461304 0.094051 H\n0.527153 0.624202 0.353780 H\n0.472847 0.375798 0.646220 H\n0.027153 0.875798 0.646220 H\n0.972847 0.124202 0.353780 H\n0.892852 0.593161 0.484274 H\n0.107148 0.406839 0.515726 H\n0.392852 0.906839 0.515726 H\n0.607148 0.093161 0.484274 H\n0.605032 0.915410 0.493972 H\n0.394968 0.084590 0.506028 H\n0.105032 0.584590 0.506028 H\n0.894968 0.415410 0.493972 H\n0.453638 0.677497 0.303919 H\n0.546362 0.322503 0.696081 H\n0.953638 0.822503 0.696081 H\n0.046362 0.177497 0.303919 H\n0.661631 0.652048 0.632487 C\n0.338369 0.347952 0.367513 C\n0.161631 0.847952 0.367513 C\n0.838369 0.152048 0.632487 C\n0.648676 0.922561 0.114488 C\n0.351324 0.077439 0.885512 C\n0.148676 0.577439 0.885512 C\n0.851324 0.422561 0.114488 C\n0.851899 0.979370 0.425122 C\n0.148101 0.020630 0.574878 C\n0.351899 0.520630 0.574878 C\n0.648101 0.479370 0.425122 C\n0.359000 0.890552 0.091569 C\n0.641000 0.109448 0.908431 C\n0.859000 0.609448 0.908431 C\n0.141000 0.390552 0.091569 C\n0.716551 0.539429 0.532745 S\n0.283449 0.460571 0.467255 S\n0.216551 0.960571 0.467255 S\n0.783449 0.039429 0.532745 S\n0.344776 0.752974 0.227714 S\n0.655224 0.247026 0.772286 S\n0.844776 0.747026 0.772286 S\n0.155224 0.252974 0.227714 S\n0.793762 0.542021 0.025173 S\n0.206238 0.457979 0.974827 S\n0.293762 0.957979 0.974827 S\n0.706238 0.042021 0.025173 S\n0.841655 0.847835 0.288233 S\n0.158345 0.152165 0.711766 S\n0.341655 0.652165 0.711766 S\n0.658345 0.347835 0.288233 S\n0.599608 0.644577 0.583172 N\n0.400392 0.355423 0.416828 N\n0.099608 0.855423 0.416828 N\n0.900392 0.144577 0.583172 N\n0.587953 0.934060 0.058252 N\n0.412047 0.065940 0.941748 N\n0.087953 0.565940 0.941748 N\n0.912047 0.434060 0.058252 N\n0.665512 0.831410 0.233777 N\n0.334488 0.168590 0.766223 N\n0.165512 0.668590 0.766223 N\n0.834488 0.331410 0.233777 N\n0.592362 0.546903 0.465637 N\n0.407638 0.453097 0.534363 N\n0.092362 0.953097 0.534363 N\n0.907638 0.046903 0.465637 N\n0.680683 0.734376 0.750055 N\n0.319317 0.265624 0.249945 N\n0.180683 0.765624 0.249945 N\n0.819317 0.234376 0.750055 N\n0.416062 0.959393 0.059113 N\n0.583938 0.040607 0.940887 N\n0.916062 0.540607 0.940887 N\n0.083938 0.459393 0.059113 N\n0.923359 0.506044 0.493566 O\n0.076641 0.493956 0.506434 O\n0.423359 0.993956 0.506434 O\n0.576641 0.006044 0.493566 O\n0.501326 0.695774 0.286336 O\n0.498674 0.304226 0.713664 O\n0.001326 0.804226 0.713664 O\n0.998674 0.195774 0.286336 O\n0.581514 0.495094 0.004086 O\n0.418486 0.504906 0.995914 O\n0.081514 0.004906 0.995914 O\n0.918486 0.995094 0.004086 O\n0.995619 0.742841 0.242817 O\n0.004381 0.257159 0.757183 O\n0.495619 0.757159 0.757183 O\n0.504381 0.242841 0.242817 O\n",
"nsites": 128,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.6094404248592071,
"density_atomic": 0.0811036485772038,
"volume": 1578.2273947657836,
"volume_molar": 7.425240252005965,
"formula_full": "Na8 H48 C16 S16 N24 O16",
"formula_reduced": "NaH6C2S2N3O2",
"formula_anonymous": "AB2C2D2E3F6",
"energy": -753.3483083,
"energy_per_atom": -5.88553365859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.6443083,
"band_gap": 3.0479,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0117665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.652000Z",
"spacegroup": 14
}
]
}