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{
"id": "mp-1225035",
"created_at": "2022-09-04T14:47:01.629039Z",
"structure_string": "La2 P4 H88 C28 N14 Cl8 O4\n1.0\n5.547991 9.012153 0.000000\n-5.547991 9.012153 0.000000\n0.000000 2.645126 16.130042\nLa P H C N Cl O\n2 4 88 28 14 8 4\ndirect\n0.256109 0.749017 0.751783 La\n0.749017 0.256109 0.251783 La\n0.870436 0.850301 0.854127 P\n0.147930 0.130099 0.645730 P\n0.130099 0.147930 0.145730 P\n0.850301 0.870436 0.354127 P\n0.558828 0.185970 0.846021 H\n0.812483 0.442224 0.653376 H\n0.442224 0.812483 0.153376 H\n0.185970 0.558828 0.346021 H\n0.820602 0.138195 0.929988 H\n0.861274 0.180051 0.569458 H\n0.180051 0.861274 0.069458 H\n0.138195 0.820602 0.429988 H\n0.776340 0.221129 0.828129 H\n0.776945 0.225332 0.670812 H\n0.225332 0.776945 0.170812 H\n0.221129 0.776340 0.328129 H\n0.916962 0.593353 0.753227 H\n0.405836 0.081611 0.747181 H\n0.081611 0.405836 0.247181 H\n0.593353 0.916962 0.253227 H\n0.696478 0.981997 0.722787 H\n0.017491 0.303488 0.777270 H\n0.303488 0.017491 0.277270 H\n0.981997 0.696478 0.222787 H\n0.572653 0.010810 0.868678 H\n0.987923 0.428122 0.631043 H\n0.428122 0.987923 0.131043 H\n0.010810 0.572653 0.368678 H\n0.336660 0.470807 0.085932 H\n0.586718 0.569812 0.448076 H\n0.569812 0.586718 0.948076 H\n0.470807 0.336660 0.585933 H\n0.740801 0.622001 0.792887 H\n0.377667 0.257637 0.707886 H\n0.257637 0.377667 0.207886 H\n0.622001 0.740801 0.292887 H\n0.872419 0.586106 0.862626 H\n0.413635 0.126195 0.637869 H\n0.126195 0.413635 0.137869 H\n0.586106 0.872419 0.362626 H\n0.441942 0.563462 0.088540 H\n0.441895 0.633661 0.385356 H\n0.633661 0.441895 0.885356 H\n0.563462 0.441942 0.588540 H\n0.768368 0.676911 0.038301 H\n0.322465 0.231271 0.461702 H\n0.231271 0.322465 0.961702 H\n0.676911 0.768368 0.538301 H\n0.093020 0.707795 0.956630 H\n0.291814 0.907577 0.543804 H\n0.907577 0.291814 0.043804 H\n0.707795 0.093020 0.456630 H\n0.943793 0.072094 0.841773 H\n0.926129 0.057340 0.658218 H\n0.057340 0.926129 0.158218 H\n0.072094 0.943793 0.341773 H\n0.649792 0.844072 0.708097 H\n0.155497 0.349983 0.791795 H\n0.349983 0.155497 0.291795 H\n0.844072 0.649792 0.208097 H\n0.320762 0.615421 0.008883 H\n0.419240 0.710341 0.481227 H\n0.710341 0.419240 0.981227 H\n0.615421 0.320762 0.508883 H\n0.596799 0.097595 0.947288 H\n0.900417 0.403940 0.552463 H\n0.403940 0.900417 0.052463 H\n0.097595 0.596799 0.447288 H\n0.972732 0.824702 0.031102 H\n0.175045 0.027316 0.468971 H\n0.027316 0.175045 0.968971 H\n0.824702 0.972732 0.531102 H\n0.701773 0.865051 0.034515 H\n0.134256 0.298498 0.465458 H\n0.298498 0.134256 0.965458 H\n0.865051 0.701773 0.534515 H\n0.008220 0.641775 0.041851 H\n0.357964 0.992082 0.458332 H\n0.992082 0.357964 0.958332 H\n0.641775 0.008220 0.541851 H\n0.666989 0.786338 0.955608 H\n0.212708 0.333146 0.544538 H\n0.333146 0.212708 0.044538 H\n0.786338 0.666989 0.455608 H\n0.822209 0.830757 0.671001 H\n0.168865 0.177513 0.829079 H\n0.177513 0.168865 0.329079 H\n0.830757 0.822209 0.171001 H\n0.454635 0.410209 0.947076 H\n0.410209 0.454635 0.447076 H\n0.558603 0.327711 0.029408 H\n0.327711 0.558603 0.529408 H\n0.746768 0.773742 0.996343 C\n0.225507 0.253391 0.503669 C\n0.253391 0.225507 0.003669 C\n0.773742 0.746768 0.496343 C\n0.994275 0.733366 0.996620 C\n0.266257 0.005998 0.503493 C\n0.005998 0.266257 0.003493 C\n0.733367 0.994275 0.496620 C\n0.616378 0.082233 0.880400 C\n0.916355 0.384637 0.619199 C\n0.384637 0.916355 0.119199 C\n0.082233 0.616378 0.380400 C\n0.736075 0.867205 0.721203 C\n0.132275 0.263624 0.778909 C\n0.263624 0.132275 0.278909 C\n0.867205 0.736075 0.221203 C\n0.832170 0.639570 0.802889 C\n0.359839 0.166503 0.697560 C\n0.166503 0.359839 0.197560 C\n0.639570 0.832170 0.302889 C\n0.831170 0.118463 0.864175 C\n0.880068 0.169751 0.635367 C\n0.169751 0.880068 0.135367 C\n0.118463 0.831170 0.364175 C\n0.392831 0.526858 0.048186 C\n0.471243 0.613070 0.449181 C\n0.613070 0.471243 0.949181 C\n0.526858 0.392831 0.548186 C\n0.878192 0.760971 0.946968 N\n0.238288 0.122206 0.553098 N\n0.122206 0.238288 0.053098 N\n0.760971 0.878192 0.446968 N\n0.768142 0.024791 0.852843 N\n0.973835 0.232729 0.646992 N\n0.232729 0.973835 0.146992 N\n0.024791 0.768142 0.352843 N\n0.786814 0.792955 0.801459 N\n0.206426 0.212456 0.698710 N\n0.212456 0.206426 0.198710 N\n0.792955 0.786814 0.301459 N\n0.505931 0.423964 0.993188 N\n0.423964 0.505931 0.493188 N\n0.337357 0.475310 0.839430 Cl\n0.519459 0.667720 0.664539 Cl\n0.667720 0.519459 0.164539 Cl\n0.475310 0.337357 0.339430 Cl\n0.165764 0.663222 0.617792 Cl\n0.329663 0.845570 0.878292 Cl\n0.845570 0.329663 0.378292 Cl\n0.663222 0.165764 0.117792 Cl\n0.019832 0.826528 0.820776 O\n0.170931 0.980576 0.678220 O\n0.980576 0.170931 0.178220 O\n0.826528 0.019832 0.320776 O\n",
"nsites": 148,
"nelements": 7,
"elements": [
"La",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-La-N-O-P",
"density": 1.4108241823424266,
"density_atomic": 0.09175546013520161,
"volume": 1612.9830288238115,
"volume_molar": 6.563250569640629,
"formula_full": "La2 P4 H88 C28 N14 Cl8 O4",
"formula_reduced": "LaP2H44C14N7(Cl2O)2",
"formula_anonymous": "AB2C2D4E7F14G44",
"energy": -809.4292381500001,
"energy_per_atom": -5.469116473986487,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -796.71523815,
"band_gap": 3.7069,
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"is_magnetic": false,
"total_magnetization": 0.0561759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.162000Z",
"spacegroup": 9
},
{
"id": "mp-1221913",
"created_at": "2022-09-04T14:47:06.138677Z",
"structure_string": "Na6 Mg4 Mn8 Be12 Si18 Sn6 O78\n1.0\n-0.001022 0.000000 -6.913751\n0.000000 13.433944 0.000000\n16.360366 -6.716972 -3.454467\nNa Mg Mn Be Si Sn O\n6 4 8 12 18 6 78\ndirect\n0.499195 0.500437 0.001393 Na\n0.833775 0.167309 0.333723 Na\n0.166903 0.833719 0.667099 Na\n0.499558 0.000252 0.999610 Na\n0.834138 0.665711 0.331940 Na\n0.166431 0.333287 0.666235 Na\n0.666667 0.712681 0.166667 Mg\n0.000309 0.380320 0.500083 Mg\n0.333024 0.046904 0.833250 Mg\n0.166667 0.453928 0.166667 Mg\n0.499994 0.121706 0.499949 Mn\n0.833339 0.788423 0.833384 Mn\n0.833845 0.545844 0.833678 Mn\n0.166667 0.214778 0.166667 Mn\n0.499488 0.878833 0.499655 Mn\n0.334023 0.286276 0.834068 Mn\n0.666667 0.952510 0.166667 Mn\n0.999310 0.618875 0.499265 Mn\n0.569653 0.204519 0.912795 Be\n0.904672 0.870656 0.245466 Be\n0.235673 0.538002 0.579335 Be\n0.514974 0.707743 0.913265 Be\n0.851423 0.376246 0.246107 Be\n0.181602 0.041078 0.579949 Be\n0.428661 0.791856 0.087867 Be\n0.763680 0.458392 0.420538 Be\n0.097661 0.125334 0.753999 Be\n0.481910 0.296805 0.087226 Be\n0.818359 0.961144 0.420068 Be\n0.151732 0.627797 0.753385 Be\n0.332972 0.501534 0.833795 Si\n0.666667 0.168336 0.166667 Si\n0.000361 0.834405 0.499538 Si\n0.833828 0.331332 0.833614 Si\n0.166667 0.998127 0.166667 Si\n0.499505 0.664384 0.499719 Si\n0.166667 0.666877 0.166667 Si\n0.500001 0.336080 0.500016 Si\n0.833332 0.002731 0.833317 Si\n0.666667 0.499903 0.166667 Si\n0.999946 0.167384 0.500028 Si\n0.333387 0.834023 0.833305 Si\n0.865104 0.750338 0.000787 Si\n0.198458 0.416997 0.333168 Si\n0.531485 0.083241 0.667337 Si\n0.134875 0.250495 0.000165 Si\n0.468229 0.916218 0.332546 Si\n0.801849 0.582572 0.665997 Si\n0.999215 0.500667 0.001700 Sn\n0.331562 0.167238 0.333828 Sn\n0.665356 0.833490 0.667112 Sn\n0.001771 0.000076 0.999505 Sn\n0.334118 0.665634 0.331633 Sn\n0.667978 0.333046 0.666222 Sn\n0.372096 0.718321 0.143397 O\n0.706262 0.385901 0.476926 O\n0.039602 0.052400 0.810071 O\n0.484848 0.425113 0.143400 O\n0.822036 0.090148 0.475137 O\n0.155276 0.756855 0.808527 O\n0.154350 0.552208 0.807939 O\n0.486754 0.218985 0.141302 O\n0.820535 0.885995 0.475075 O\n0.038184 0.255237 0.808192 O\n0.370678 0.921918 0.141498 O\n0.704544 0.588589 0.474637 O\n0.628789 0.280618 0.858696 O\n0.962655 0.947087 0.191835 O\n0.295150 0.613712 0.525142 O\n0.512798 0.577585 0.858258 O\n0.846579 0.244350 0.192031 O\n0.178984 0.910936 0.525395 O\n0.848485 0.448380 0.189933 O\n0.178058 0.114995 0.524807 O\n0.511297 0.781677 0.858196 O\n0.961237 0.741591 0.189936 O\n0.293731 0.408996 0.523263 O\n0.627071 0.075641 0.856407 O\n0.991169 0.851077 0.000218 O\n0.325827 0.518127 0.335052 O\n0.657603 0.184118 0.666844 O\n0.008573 0.149903 0.001227 O\n0.341462 0.816478 0.334681 O\n0.673560 0.483068 0.668229 O\n0.007506 0.349740 0.998281 O\n0.342164 0.017526 0.333115 O\n0.675731 0.683941 0.666490 O\n0.991871 0.648463 0.998652 O\n0.324760 0.315343 0.332106 O\n0.659774 0.981506 0.665105 O\n0.168214 0.545540 0.091667 O\n0.502536 0.214633 0.424311 O\n0.836042 0.881155 0.757658 O\n0.740093 0.546139 0.091631 O\n0.074560 0.213197 0.425192 O\n0.408111 0.879701 0.758389 O\n0.407777 0.380507 0.758307 O\n0.741102 0.047544 0.091306 O\n0.075581 0.714765 0.423897 O\n0.834614 0.375294 0.757589 O\n0.167727 0.042575 0.090969 O\n0.500481 0.708953 0.424177 O\n0.832852 0.451443 0.909156 O\n0.165607 0.118273 0.242365 O\n0.498719 0.784371 0.575744 O\n0.257752 0.457535 0.909436 O\n0.592232 0.122905 0.242028 O\n0.925556 0.788866 0.575026 O\n0.593241 0.621175 0.241703 O\n0.925222 0.287978 0.574944 O\n0.258773 0.954672 0.908141 O\n0.165120 0.620540 0.241667 O\n0.497291 0.290162 0.575675 O\n0.830797 0.956989 0.909022 O\n0.763976 0.710756 0.918068 O\n0.098665 0.379434 0.250921 O\n0.430930 0.043566 0.584469 O\n0.316798 0.206352 0.917070 O\n0.649993 0.872861 0.250008 O\n0.983132 0.538628 0.583906 O\n0.234669 0.295180 0.082413 O\n0.569357 0.959353 0.415265 O\n0.902403 0.625764 0.748864 O\n0.683341 0.789520 0.083326 O\n0.016535 0.455949 0.416263 O\n0.350201 0.121389 0.749427 O\n0.386424 0.748867 0.000399 O\n0.720878 0.415782 0.333398 O\n0.052590 0.082392 0.666968 O\n0.612455 0.249050 0.999935 O\n0.946909 0.915135 0.332934 O\n0.280744 0.582091 0.666366 O\n",
"nsites": 132,
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"elements": [
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"Be",
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],
"chemical_system": "Be-Mg-Mn-Na-O-Si-Sn",
"density": 3.5499017523894887,
"density_atomic": 0.08686605390593886,
"volume": 1519.5809417443263,
"volume_molar": 6.932674490452798,
"formula_full": "Na6 Mg4 Mn8 Be12 Si18 Sn6 O78",
"formula_reduced": "Na3Mg2Mn4Be6Si9(SnO13)3",
"formula_anonymous": "A2B3C3D4E6F9G39",
"energy": -985.49560977,
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"updated_at": "2021-11-28T01:37:54.645000Z",
"spacegroup": 5
},
{
"id": "mp-1182654",
"created_at": "2022-09-04T14:47:10.635066Z",
"structure_string": "Ca2 Mn2 Al8 Si2 P6 H10 O40\n1.0\n6.337300 10.129565 0.000000\n-6.337300 10.129565 0.000000\n0.000000 1.853288 6.788464\nCa Mn Al Si P H O\n2 2 8 2 6 10 40\ndirect\n0.730353 0.269647 0.000000 Ca\n0.269647 0.730353 0.000000 Ca\n0.240488 0.240488 0.170712 Mn\n0.759512 0.759512 0.829288 Mn\n0.793891 0.585345 0.476486 Al\n0.585345 0.793891 0.476486 Al\n0.206109 0.414655 0.523514 Al\n0.414655 0.206109 0.523514 Al\n0.983123 0.192205 0.241142 Al\n0.192205 0.983123 0.241142 Al\n0.016877 0.807795 0.758858 Al\n0.807795 0.016877 0.758858 Al\n0.046441 0.046441 0.688368 Si\n0.953559 0.953559 0.311632 Si\n0.534693 0.534693 0.606946 P\n0.465307 0.465307 0.393054 P\n0.936173 0.451676 0.793182 P\n0.451676 0.936173 0.793182 P\n0.063827 0.548324 0.206818 P\n0.548324 0.063827 0.206818 P\n0.810583 0.810583 0.099003 H\n0.189417 0.189417 0.900997 H\n0.891204 0.891204 0.240678 H\n0.108796 0.108796 0.759322 H\n0.064340 0.271788 0.262526 H\n0.271788 0.064340 0.262526 H\n0.935660 0.728212 0.737474 H\n0.728212 0.935660 0.737474 H\n0.104721 0.104721 0.083322 H\n0.895279 0.895279 0.916678 H\n0.378803 0.378803 0.533608 O\n0.621197 0.621197 0.466392 O\n0.581974 0.581974 0.988606 O\n0.418026 0.418026 0.011394 O\n0.112020 0.893079 0.760964 O\n0.893079 0.112020 0.760964 O\n0.887980 0.106921 0.239036 O\n0.106921 0.887980 0.239036 O\n0.070347 0.427856 0.693472 O\n0.427856 0.070347 0.693472 O\n0.929653 0.572144 0.306528 O\n0.572144 0.929653 0.306528 O\n0.868252 0.563736 0.898694 O\n0.563736 0.868252 0.898694 O\n0.131748 0.436264 0.101306 O\n0.436264 0.131748 0.101306 O\n0.857748 0.449384 0.645489 O\n0.449384 0.857748 0.645489 O\n0.142252 0.550616 0.354511 O\n0.550616 0.142252 0.354511 O\n0.070216 0.070216 0.443421 O\n0.929784 0.929784 0.556579 O\n0.628186 0.420020 0.714660 O\n0.420020 0.628186 0.714660 O\n0.371814 0.579980 0.285340 O\n0.579980 0.371814 0.285340 O\n0.954002 0.321232 0.943324 O\n0.321232 0.954002 0.943324 O\n0.045998 0.678768 0.056676 O\n0.678768 0.045998 0.056676 O\n0.269057 0.269057 0.428424 O\n0.730943 0.730943 0.571576 O\n0.763286 0.763286 0.090358 O\n0.236714 0.236714 0.909642 O\n0.660320 0.142954 0.874707 O\n0.142954 0.660320 0.874707 O\n0.339680 0.857046 0.125293 O\n0.857046 0.339680 0.125293 O\n0.370947 0.370947 0.930570 O\n0.629053 0.629053 0.069430 O\n",
"nsites": 70,
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"elements": [
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"Al",
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"P",
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],
"chemical_system": "Al-Ca-H-Mn-O-P-Si",
"density": 2.4729287920563325,
"density_atomic": 0.08031588754094657,
"volume": 871.5585688362427,
"volume_molar": 7.4980691173085745,
"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
"formula_reduced": "CaMnAl4SiP3(HO4)5",
"formula_anonymous": "ABCD3E4F5G20",
"energy": -466.44421346,
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"band_gap": 0.7267000000000001,
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"updated_at": "2021-11-28T01:37:54.947000Z",
"spacegroup": 12
},
{
"id": "mp-1236476",
"created_at": "2022-09-04T14:47:15.579295Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.891150 0.000000 0.000000\n0.000000 3.907205 0.015722\n0.000000 0.053419 14.924579\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.505297 0.786964 Ba\n0.500000 0.535886 0.125346 Sr\n0.500000 0.518586 0.361128 Li\n0.500000 0.512781 0.537339 Nd\n0.000000 0.062726 0.969825 Tl\n0.000000 0.009677 0.640739 Cu\n0.000000 0.016559 0.409384 Cu\n0.500000 0.010496 0.631741 O\n0.000000 0.509916 0.632451 O\n0.500000 0.016463 0.416020 O\n0.000000 0.516263 0.416339 O\n0.000000 0.990985 0.825341 O\n0.000000 0.976342 0.122678 O\n0.500000 0.415691 0.973664 O\n",
"nsites": 14,
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"elements": [
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"Nd",
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"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 5.998071314732212,
"density_atomic": 0.06170040726110021,
"volume": 226.9028783028224,
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{
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{
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"elements": [
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"density": 1.9866506545356952,
"density_atomic": 0.09761629704311203,
"volume": 2540.559389283854,
"volume_molar": 6.169196069115728,
"formula_full": "Ga12 P16 H112 C28 N14 O64 F2",
"formula_reduced": "Ga6P8H56C14N7O32F",
"formula_anonymous": "AB6C7D8E14F32G56",
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"total_magnetization": 9.8e-06,
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"updated_at": "2021-11-28T01:34:40.501000Z",
"spacegroup": 2
},
{
"id": "mp-1181934",
"created_at": "2022-09-04T14:39:18.569626Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n16.034117 0.000000 0.000000\n0.000000 6.872094 0.000000\n0.000000 4.588869 16.105878\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.053367 0.100713 0.226627 H\n0.237102 0.561168 0.658691 H\n0.178072 0.469419 0.387088 H\n0.446633 0.100713 0.726627 H\n0.608064 0.984496 0.367813 H\n0.821928 0.530581 0.612912 H\n0.133721 0.245943 0.196714 H\n0.762898 0.438832 0.341309 H\n0.391936 0.015504 0.632187 H\n0.325851 0.623502 0.630060 H\n0.825851 0.376498 0.869940 H\n0.904264 0.115908 0.204006 H\n0.553367 0.899287 0.273373 H\n0.866279 0.754057 0.803286 H\n0.737102 0.438832 0.841309 H\n0.108064 0.015504 0.132187 H\n0.816643 0.150016 0.659187 H\n0.404264 0.884092 0.295994 H\n0.183357 0.849984 0.340813 H\n0.262898 0.561168 0.158691 H\n0.946633 0.899287 0.773373 H\n0.678072 0.530581 0.112912 H\n0.316643 0.849984 0.840813 H\n0.674149 0.376498 0.369940 H\n0.321928 0.469419 0.887088 H\n0.095736 0.884092 0.795994 H\n0.633721 0.754057 0.303286 H\n0.891936 0.984496 0.867813 H\n0.595736 0.115908 0.704006 H\n0.683357 0.150016 0.159187 H\n0.174149 0.623502 0.130060 H\n0.366279 0.245943 0.696714 H\n0.880335 0.544073 0.577427 C\n0.641454 0.165368 0.894574 C\n0.858546 0.165368 0.394574 C\n0.358546 0.834632 0.105426 C\n0.380335 0.455927 0.922573 C\n0.119665 0.455927 0.422573 C\n0.141454 0.834632 0.605426 C\n0.619665 0.544073 0.077427 C\n0.667062 0.888876 0.502291 S\n0.755677 0.049135 0.710413 S\n0.332938 0.111124 0.497709 S\n0.832938 0.888876 0.002291 S\n0.255677 0.950865 0.789587 S\n0.244323 0.950865 0.289587 S\n0.167062 0.111124 0.997709 S\n0.744323 0.049135 0.210413 S\n0.826686 0.189325 0.163424 N\n0.173314 0.810675 0.836576 N\n0.673314 0.189325 0.663424 N\n0.326686 0.810675 0.336576 N\n0.204861 0.514161 0.168143 O\n0.978233 0.520949 0.228104 O\n0.613480 0.894257 0.289915 O\n0.795139 0.485839 0.831857 O\n0.266902 0.968673 0.491580 O\n0.503605 0.496601 0.660139 O\n0.003605 0.503399 0.839861 O\n0.099451 0.968876 0.079607 O\n0.680768 0.338053 0.603680 O\n0.766902 0.031327 0.008420 O\n0.733098 0.031327 0.508420 O\n0.233098 0.968673 0.991580 O\n0.704861 0.485839 0.331857 O\n0.496395 0.503399 0.339861 O\n0.113480 0.105743 0.210085 O\n0.021767 0.479051 0.771896 O\n0.901053 0.881951 0.067673 O\n0.319232 0.661947 0.396320 O\n0.598947 0.881951 0.567673 O\n0.295139 0.514161 0.668143 O\n0.401053 0.118049 0.432327 O\n0.400549 0.968876 0.579607 O\n0.819232 0.338053 0.103680 O\n0.521767 0.520949 0.728104 O\n0.098947 0.118049 0.932327 O\n0.886520 0.894257 0.789915 O\n0.996395 0.496601 0.160139 O\n0.599451 0.031124 0.420393 O\n0.900549 0.031124 0.920393 O\n0.478233 0.479051 0.271896 O\n0.386520 0.105743 0.710085 O\n0.180768 0.661947 0.896320 O\n0.571714 0.375128 0.106938 F\n0.956665 0.055377 0.238789 F\n0.575060 0.706433 0.084095 F\n0.135455 0.435741 0.503956 F\n0.642560 0.982644 0.882453 F\n0.075060 0.293567 0.415905 F\n0.357440 0.017356 0.117547 F\n0.456665 0.944623 0.261211 F\n0.635455 0.564259 0.996044 F\n0.428286 0.624872 0.893062 F\n0.043335 0.944623 0.761211 F\n0.071714 0.624872 0.393062 F\n0.911339 0.151355 0.456101 F\n0.088661 0.848645 0.543899 F\n0.424940 0.293567 0.915905 F\n0.142560 0.017356 0.617547 F\n0.857440 0.982644 0.382453 F\n0.543335 0.055377 0.738789 F\n0.928286 0.375128 0.606938 F\n0.364545 0.435741 0.003956 F\n0.411339 0.848645 0.043899 F\n0.864545 0.564259 0.496044 F\n0.588661 0.151355 0.956101 F\n0.924940 0.706433 0.584095 F\n",
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"elements": [
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],
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"density": 1.3637065505574382,
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"volume_molar": 9.715759634522195,
"formula_full": "Mg2 H32 C8 S8 N4 O32 F24",
"formula_reduced": "MgH16C4S4N2(O4F3)4",
"formula_anonymous": "AB2C4D4E12F16G16",
"energy": -585.59986671,
"energy_per_atom": -5.323635151909091,
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"energy_uncorrected": -552.52786671,
"band_gap": 1.5647000000000002,
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"total_magnetization": 8.1385156,
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"updated_at": "2021-11-28T01:34:31.371000Z",
"spacegroup": 14
}
]
}