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{
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{
"id": "mp-1205264",
"created_at": "2022-09-04T14:48:02.888481Z",
"structure_string": "Na28 Mn20 P12 H24 O60 F52\n1.0\n-5.417807 -9.337562 -0.113128\n-5.377662 9.314384 0.000000\n-0.253221 -0.146197 -23.232291\nNa Mn P H O F\n28 20 12 24 60 52\ndirect\n0.000000 0.000296 0.750000 Na\n1.000000 0.999704 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.379252 0.000112 0.750044 Na\n1.000000 0.375995 0.750000 Na\n0.620748 0.620860 0.749956 Na\n0.379252 0.379140 0.250044 Na\n0.620748 0.999888 0.249956 Na\n0.000000 0.624005 0.250000 Na\n0.670220 0.635713 0.507586 Na\n0.362441 0.036269 0.506278 Na\n0.964517 0.330773 0.506172 Na\n0.670220 0.034507 0.007586 Na\n0.964517 0.633745 0.006172 Na\n0.362441 0.326172 0.006279 Na\n0.329780 0.364287 0.492414 Na\n0.637559 0.963731 0.493721 Na\n0.035483 0.669227 0.493828 Na\n0.329780 0.965493 0.992414 Na\n0.035483 0.366255 0.993828 Na\n0.637559 0.673828 0.993722 Na\n0.000000 0.687882 0.750000 Na\n0.312088 0.313463 0.748837 Na\n0.687912 0.001375 0.751163 Na\n1.000000 0.312118 0.250000 Na\n0.687912 0.686537 0.251163 Na\n0.312088 0.998625 0.248837 Na\n0.883339 0.757822 0.625721 Mn\n0.242838 0.126282 0.624752 Mn\n0.874855 0.115571 0.624969 Mn\n0.883339 0.125517 0.125721 Mn\n0.874855 0.759284 0.124969 Mn\n0.242838 0.116556 0.124752 Mn\n0.116661 0.242178 0.374279 Mn\n0.757162 0.873718 0.375248 Mn\n0.125145 0.884429 0.375031 Mn\n0.116661 0.874483 0.874279 Mn\n0.125145 0.240716 0.875031 Mn\n0.757162 0.883444 0.875248 Mn\n0.336668 0.670749 0.719251 Mn\n0.336668 0.665919 0.219251 Mn\n0.663332 0.329251 0.280749 Mn\n0.663332 0.334081 0.780749 Mn\n0.330639 0.662943 0.532787 Mn\n0.330639 0.667696 0.032787 Mn\n0.669361 0.337057 0.467213 Mn\n0.669361 0.332304 0.967213 Mn\n0.207330 0.809604 0.626101 P\n0.185428 0.395938 0.625013 P\n0.603971 0.795915 0.625865 P\n0.207330 0.397726 0.126101 P\n0.603971 0.808057 0.125865 P\n0.185428 0.789490 0.125013 P\n0.792670 0.190396 0.373899 P\n0.814572 0.604062 0.374987 P\n0.396029 0.204085 0.374135 P\n0.792670 0.602274 0.873899 P\n0.396029 0.191943 0.874135 P\n0.814572 0.210510 0.874987 P\n0.804130 0.484964 0.587052 H\n0.516507 0.319873 0.587997 H\n0.682291 0.200541 0.588667 H\n0.804130 0.319166 0.087052 H\n0.682291 0.481750 0.088667 H\n0.516507 0.196635 0.087997 H\n0.195870 0.515036 0.412948 H\n0.483493 0.680127 0.412003 H\n0.317709 0.799459 0.411333 H\n0.195870 0.680834 0.912948 H\n0.317709 0.518250 0.911333 H\n0.483493 0.803365 0.912003 H\n0.802155 0.481796 0.655956 H\n0.514297 0.320027 0.656999 H\n0.679071 0.196674 0.657038 H\n0.802155 0.320359 0.155956 H\n0.679071 0.482398 0.157038 H\n0.514297 0.194269 0.156999 H\n0.197845 0.518204 0.344044 H\n0.485703 0.679973 0.343001 H\n0.320929 0.803326 0.342962 H\n0.197845 0.679641 0.844044 H\n0.320929 0.517602 0.842962 H\n0.485703 0.805731 0.843001 H\n0.267358 0.964754 0.601533 O\n0.035627 0.298104 0.598912 O\n0.698651 0.733006 0.603451 O\n0.267358 0.302604 0.101533 O\n0.698651 0.965646 0.103451 O\n0.035627 0.737523 0.098912 O\n0.732642 0.035246 0.398467 O\n0.964373 0.701896 0.401088 O\n0.301349 0.266994 0.396549 O\n0.732642 0.697396 0.898467 O\n0.301349 0.034354 0.896549 O\n0.964373 0.262477 0.901088 O\n0.055282 0.758341 0.652295 O\n0.243150 0.299268 0.648601 O\n0.703048 0.945135 0.652789 O\n0.055282 0.296941 0.152295 O\n0.703048 0.757912 0.152789 O\n0.243150 0.943882 0.148601 O\n0.944718 0.241659 0.347705 O\n0.756850 0.700732 0.351399 O\n0.296952 0.054865 0.347211 O\n0.944718 0.703059 0.847705 O\n0.296952 0.242088 0.847211 O\n0.756850 0.056118 0.851399 O\n0.303821 0.812212 0.674962 O\n0.179091 0.485589 0.674349 O\n0.505242 0.697601 0.676027 O\n0.303821 0.491609 0.174962 O\n0.505242 0.807642 0.176027 O\n0.179091 0.693502 0.174349 O\n0.696179 0.187788 0.325038 O\n0.820909 0.514411 0.325651 O\n0.494758 0.302399 0.323973 O\n0.696179 0.508391 0.825038 O\n0.494758 0.192358 0.823973 O\n0.820909 0.306498 0.825651 O\n0.197341 0.711136 0.575947 O\n0.286606 0.488993 0.574184 O\n0.520517 0.805861 0.575812 O\n0.197341 0.486206 0.075947 O\n0.520517 0.714656 0.075812 O\n0.286606 0.797613 0.074184 O\n0.802659 0.288864 0.424053 O\n0.713394 0.511007 0.425816 O\n0.479483 0.194139 0.424188 O\n0.802659 0.513794 0.924053 O\n0.479483 0.285344 0.924188 O\n0.713394 0.202387 0.925816 O\n0.780826 0.522922 0.622422 O\n0.478614 0.257415 0.622676 O\n0.742268 0.219873 0.622604 O\n0.780826 0.257904 0.122422 O\n0.742268 0.522394 0.122604 O\n0.478614 0.221199 0.122676 O\n0.219174 0.477078 0.377578 O\n0.521386 0.742585 0.377324 O\n0.257732 0.780127 0.377396 O\n0.219174 0.742096 0.877578 O\n0.257732 0.477606 0.877396 O\n0.521386 0.778801 0.877324 O\n0.999851 0.000004 0.627582 F\n0.999851 0.999847 0.127582 F\n0.000149 -0.000004 0.372418 F\n0.000149 0.000153 0.872418 F\n0.844435 0.759258 0.705424 F\n0.237990 0.086523 0.704706 F\n0.914025 0.154011 0.704472 F\n0.844435 0.085176 0.205424 F\n0.914025 0.760013 0.204472 F\n0.237990 0.151467 0.204706 F\n0.155565 0.240742 0.294576 F\n0.762010 0.913477 0.295294 F\n0.085975 0.845989 0.295528 F\n0.155565 0.914824 0.794576 F\n0.085975 0.239987 0.795528 F\n0.762010 0.848533 0.795294 F\n0.929723 0.773735 0.545734 F\n0.228799 0.155947 0.544909 F\n0.842110 0.070567 0.545468 F\n0.929723 0.155989 0.045734 F\n0.842110 0.771543 0.045468 F\n0.228799 0.072852 0.044909 F\n0.070277 0.226265 0.454266 F\n0.771201 0.844053 0.455091 F\n0.157890 0.929433 0.454532 F\n0.070277 0.844011 0.954266 F\n0.157890 0.228457 0.954532 F\n0.771201 0.927148 0.955091 F\n0.459393 0.843920 0.773341 F\n0.171880 0.623810 0.767359 F\n0.377667 0.547939 0.769287 F\n0.459393 0.615472 0.273341 F\n0.377667 0.829727 0.269287 F\n0.171880 0.548070 0.267359 F\n0.540607 0.156080 0.226659 F\n0.828120 0.376190 0.232641 F\n0.622333 0.452061 0.230713 F\n0.540607 0.384528 0.726659 F\n0.622333 0.170273 0.730713 F\n0.828120 0.451930 0.732641 F\n0.386008 0.828965 0.485004 F\n0.158122 0.546308 0.478930 F\n0.449652 0.611950 0.481326 F\n0.386008 0.557043 0.985004 F\n0.449652 0.837703 0.981326 F\n0.158122 0.611814 0.978930 F\n0.613992 0.171035 0.514996 F\n0.841878 0.453692 0.521070 F\n0.550348 0.388050 0.518674 F\n0.613992 0.442957 0.014996 F\n0.550348 0.162297 0.018674 F\n0.841878 0.388186 0.021070 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.9014319252111354,
"density_atomic": 0.08381011437655769,
"volume": 2338.6198844613755,
"volume_molar": 7.1854582287557855,
"formula_full": "Na28 Mn20 P12 H24 O60 F52",
"formula_reduced": "Na7Mn5P3H6O15F13",
"formula_anonymous": "A3B5C6D7E13F15",
"energy": -1247.02097007,
"energy_per_atom": -6.3623518881122445,
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"energy_uncorrected": -1148.41697007,
"band_gap": 1.2927000000000002,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:21.279000Z",
"spacegroup": 15
},
{
"id": "mp-744001",
"created_at": "2022-09-04T14:48:03.540265Z",
"structure_string": "Fe4 H26 C12 N2 Cl4 O22\n1.0\n7.565868 4.678153 0.000000\n-7.565868 4.678153 0.000000\n0.000000 4.255964 11.910318\nFe H C N Cl O\n4 26 12 2 4 22\ndirect\n0.076417 0.663111 0.834597 Fe\n0.663111 0.076417 0.334597 Fe\n0.022824 0.928339 0.608112 Fe\n0.928339 0.022824 0.108112 Fe\n0.934818 0.607556 0.680539 H\n0.607556 0.934818 0.180539 H\n0.441369 0.192901 0.673062 H\n0.192901 0.441369 0.173062 H\n0.460911 0.140686 0.800880 H\n0.140686 0.460911 0.300880 H\n0.636901 0.303981 0.697548 H\n0.303981 0.636901 0.197548 H\n0.875868 0.499903 0.347182 H\n0.499903 0.875868 0.847182 H\n0.996399 0.655005 0.388894 H\n0.655005 0.996399 0.888894 H\n0.901093 0.328368 0.672089 H\n0.328368 0.901093 0.172089 H\n0.889926 0.424423 0.555487 H\n0.424423 0.889926 0.055487 H\n0.304622 0.310859 0.779878 H\n0.310859 0.304622 0.279878 H\n0.505256 0.485744 0.682402 H\n0.485744 0.505256 0.182402 H\n0.472418 0.529128 0.873920 H\n0.529128 0.472418 0.373920 H\n0.657335 0.502127 0.831961 H\n0.502127 0.657335 0.331961 H\n0.458501 0.324119 0.931177 H\n0.324119 0.458501 0.431177 H\n0.898753 0.768462 0.993458 C\n0.768462 0.898753 0.493458 C\n0.087164 0.922965 0.939081 C\n0.922965 0.087164 0.439081 C\n0.933946 0.297129 0.940625 C\n0.297129 0.933946 0.440625 C\n0.056876 0.391332 0.007160 C\n0.391332 0.056876 0.507160 C\n0.448160 0.375416 0.759146 C\n0.375416 0.448160 0.259146 C\n0.513584 0.435203 0.855001 C\n0.435203 0.513584 0.355001 C\n0.499986 0.245071 0.731394 N\n0.245071 0.499986 0.231394 N\n0.342752 0.726903 0.725791 Cl\n0.726903 0.342752 0.225791 Cl\n0.944773 0.056152 0.731570 Cl\n0.056152 0.944773 0.231570 Cl\n0.977109 0.708993 0.711838 O\n0.708993 0.977109 0.211838 O\n0.857750 0.636874 0.956911 O\n0.636874 0.857750 0.456911 O\n0.185391 0.904200 0.862283 O\n0.904200 0.185391 0.362283 O\n0.802029 0.788416 0.070476 O\n0.788416 0.802029 0.570476 O\n0.131719 0.056281 0.974043 O\n0.056281 0.131719 0.474043 O\n0.851970 0.131695 0.972676 O\n0.131695 0.851970 0.472676 O\n0.074436 0.293684 0.085556 O\n0.293684 0.074436 0.585556 O\n0.131882 0.556402 0.979274 O\n0.556402 0.131882 0.479274 O\n0.926886 0.395935 0.857762 O\n0.395935 0.926886 0.357762 O\n0.956184 0.531172 0.393900 O\n0.531172 0.956184 0.893900 O\n0.856800 0.402098 0.638057 O\n0.402098 0.856800 0.138057 O\n",
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"elements": [
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"C",
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],
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"density": 1.803157817142329,
"density_atomic": 0.08302550117749255,
"volume": 843.1144528757914,
"volume_molar": 7.253362731440575,
"formula_full": "Fe4 H26 C12 N2 Cl4 O22",
"formula_reduced": "Fe2H13C6NCl2O11",
"formula_anonymous": "AB2C2D6E11F13",
"energy": -443.4853937200001,
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"updated_at": "2021-11-28T01:38:24.151000Z",
"spacegroup": 9
},
{
"id": "mp-1214060",
"created_at": "2022-09-04T14:48:08.526115Z",
"structure_string": "Ca2 Mg10 P6 H2 C2 O32\n1.0\n6.385735 0.000000 0.000000\n-0.483002 8.760255 0.000000\n-2.085152 -1.056729 10.680277\nCa Mg P H C O\n2 10 6 2 2 32\ndirect\n0.122486 0.317700 0.561677 Ca\n0.877514 0.682300 0.438323 Ca\n0.090505 0.818711 0.169743 Mg\n0.909495 0.181289 0.830257 Mg\n0.326219 0.527028 0.113500 Mg\n0.673781 0.472972 0.886500 Mg\n0.310752 0.036006 0.400423 Mg\n0.689248 0.963994 0.599577 Mg\n0.586503 0.352305 0.317251 Mg\n0.413497 0.647695 0.682749 Mg\n0.674728 0.136202 0.047684 Mg\n0.325272 0.863798 0.952316 Mg\n0.799512 0.032694 0.329805 P\n0.200488 0.967306 0.670195 P\n0.214748 0.156778 0.108764 P\n0.785252 0.843222 0.891236 P\n0.369446 0.669459 0.425440 P\n0.630554 0.330541 0.574560 P\n0.509233 0.788439 0.163815 H\n0.490767 0.211561 0.836185 H\n0.152529 0.482351 0.836412 C\n0.847471 0.517649 0.163588 C\n0.009467 0.110607 0.412204 O\n0.990533 0.889393 0.587796 O\n0.438754 0.266811 0.465070 O\n0.561246 0.733189 0.534930 O\n0.367053 0.003299 0.588097 O\n0.632947 0.996701 0.411903 O\n0.324977 0.314570 0.171335 O\n0.675023 0.685430 0.828665 O\n0.239462 0.795607 0.362834 O\n0.760538 0.204393 0.637166 O\n0.219232 0.579167 0.495799 O\n0.780768 0.420833 0.504201 O\n0.463282 0.571925 0.327521 O\n0.536718 0.428075 0.672479 O\n0.703535 0.150223 0.238021 O\n0.296465 0.849777 0.761979 O\n0.676500 0.492659 0.077667 O\n0.323500 0.507341 0.922333 O\n0.161987 0.123197 0.738517 O\n0.838013 0.876803 0.261483 O\n0.206511 0.046754 0.211084 O\n0.793489 0.953246 0.788916 O\n0.020125 0.582422 0.138309 O\n0.979875 0.417578 0.861691 O\n0.369206 0.754932 0.112372 O\n0.630794 0.245068 0.887628 O\n0.156857 0.518507 0.725297 O\n0.843143 0.481493 0.274703 O\n0.348684 0.089842 0.016070 O\n0.651316 0.910158 0.983931 O\n0.988430 0.176098 0.032803 O\n0.011570 0.823902 0.967197 O\n",
"nsites": 54,
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"elements": [
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"P",
"H",
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"O"
],
"chemical_system": "C-Ca-H-Mg-O-P",
"density": 2.9101358890096236,
"density_atomic": 0.09038234462476245,
"volume": 597.4618187234477,
"volume_molar": 6.662961427922602,
"formula_full": "Ca2 Mg10 P6 H2 C2 O32",
"formula_reduced": "CaMg5P3HCO16",
"formula_anonymous": "ABCD3E5F16",
"energy": -392.4908696,
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"updated_at": "2021-11-28T01:38:28.550000Z",
"spacegroup": 2
},
{
"id": "mp-1200936",
"created_at": "2022-09-04T14:48:08.657089Z",
"structure_string": "Er2 Co2 H16 C12 N12 O8\n1.0\n3.653266 -6.370625 0.000000\n3.653266 6.370625 0.000000\n0.000000 0.000000 13.604927\nEr Co H C N O\n2 2 16 12 12 8\ndirect\n0.675332 0.324668 0.750000 Er\n0.324668 0.675332 0.250000 Er\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.448327 0.871277 0.808565 H\n0.871277 0.448327 0.191435 H\n0.448327 0.871277 0.691435 H\n0.871277 0.448327 0.308565 H\n0.551673 0.128723 0.191435 H\n0.128723 0.551673 0.808565 H\n0.551673 0.128723 0.308565 H\n0.128723 0.551673 0.691435 H\n0.313014 0.686986 0.963055 H\n0.686986 0.313014 0.036945 H\n0.313014 0.686986 0.536945 H\n0.686986 0.313014 0.463055 H\n0.415980 0.584020 0.898651 H\n0.584020 0.415980 0.101349 H\n0.415980 0.584020 0.601349 H\n0.584020 0.415980 0.398651 H\n0.868222 0.131778 0.939149 C\n0.131778 0.868222 0.060851 C\n0.868222 0.131778 0.560851 C\n0.131778 0.868222 0.439149 C\n0.228636 0.135611 0.913135 C\n0.135611 0.228636 0.086865 C\n0.228636 0.135611 0.586865 C\n0.135611 0.228636 0.413135 C\n0.771364 0.864389 0.086865 C\n0.864389 0.771364 0.913135 C\n0.771364 0.864389 0.413135 C\n0.864389 0.771364 0.586865 C\n0.786623 0.213377 0.899005 N\n0.213377 0.786623 0.100995 N\n0.786623 0.213377 0.600995 N\n0.213377 0.786623 0.399005 N\n0.374438 0.219619 0.860554 N\n0.219619 0.374438 0.139446 N\n0.374438 0.219619 0.639446 N\n0.219619 0.374438 0.360554 N\n0.625562 0.780381 0.139446 N\n0.780381 0.625562 0.860554 N\n0.625562 0.780381 0.360554 N\n0.780381 0.625562 0.639446 N\n0.510093 0.961702 0.750000 O\n0.961702 0.510093 0.250000 O\n0.489907 0.038298 0.250000 O\n0.038298 0.489907 0.750000 O\n0.339269 0.660731 0.895348 O\n0.660731 0.339269 0.104652 O\n0.339269 0.660731 0.604652 O\n0.660731 0.339269 0.395348 O\n",
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"id": "mp-1197875",
"created_at": "2022-09-04T14:48:13.832130Z",
"structure_string": "Ba8 Na2 Al4 B16 Br6 O36\n1.0\n12.344467 0.000000 0.000000\n0.000000 12.344467 0.000000\n0.000000 0.000000 6.967450\nBa Na Al B Br O\n8 2 4 16 6 36\ndirect\n0.017521 0.725829 0.990359 Ba\n0.982479 0.274171 0.990359 Ba\n0.482480 0.225829 0.490359 Ba\n0.517521 0.774171 0.490359 Ba\n0.274171 0.982479 0.990359 Ba\n0.725829 0.017521 0.990359 Ba\n0.225829 0.482480 0.490359 Ba\n0.774171 0.517521 0.490359 Ba\n0.000000 0.000000 0.337550 Na\n0.500000 0.500000 0.837550 Na\n0.701319 0.701319 0.998303 Al\n0.298681 0.298681 0.998303 Al\n0.798681 0.201319 0.498303 Al\n0.201319 0.798681 0.498303 Al\n0.964736 0.768241 0.528212 B\n0.035264 0.231759 0.528212 B\n0.535264 0.268241 0.028212 B\n0.464736 0.731759 0.028212 B\n0.231759 0.035264 0.528212 B\n0.768241 0.964736 0.528212 B\n0.268241 0.535264 0.028212 B\n0.731759 0.464736 0.028212 B\n0.814603 0.814603 0.294998 B\n0.185397 0.185397 0.294998 B\n0.685397 0.314603 0.794998 B\n0.314603 0.685397 0.794998 B\n0.767962 0.767962 0.625548 B\n0.232038 0.232038 0.625548 B\n0.732038 0.267962 0.125548 B\n0.267962 0.732038 0.125548 B\n0.000000 0.000000 0.914475 Br\n0.500000 0.500000 0.414475 Br\n0.000000 0.500000 0.758597 Br\n0.500000 0.000000 0.258597 Br\n0.500000 0.000000 0.758597 Br\n0.000000 0.500000 0.258597 Br\n0.699970 0.699970 0.742825 O\n0.300030 0.300030 0.742825 O\n0.800030 0.199970 0.242825 O\n0.199970 0.800030 0.242825 O\n0.570331 0.734576 0.084823 O\n0.429669 0.265424 0.084823 O\n0.929669 0.234576 0.584823 O\n0.070331 0.765424 0.584823 O\n0.265424 0.429669 0.084823 O\n0.734576 0.570331 0.084823 O\n0.234576 0.929669 0.584823 O\n0.765424 0.070331 0.584823 O\n0.795827 0.795827 0.093696 O\n0.204173 0.204173 0.093696 O\n0.704173 0.295827 0.593696 O\n0.295827 0.704173 0.593696 O\n0.934958 0.797846 0.342484 O\n0.065042 0.202154 0.342484 O\n0.565042 0.297846 0.842484 O\n0.434958 0.702154 0.842484 O\n0.202154 0.065042 0.342484 O\n0.797846 0.934958 0.342484 O\n0.297846 0.565042 0.842484 O\n0.702154 0.434958 0.842484 O\n0.746509 0.746509 0.419514 O\n0.253491 0.253491 0.419514 O\n0.753491 0.246509 0.919514 O\n0.246509 0.753491 0.919514 O\n0.885852 0.745316 0.664300 O\n0.114148 0.254684 0.664300 O\n0.614148 0.245316 0.164300 O\n0.385852 0.754684 0.164300 O\n0.254684 0.114148 0.664300 O\n0.745316 0.885852 0.664300 O\n0.245316 0.614148 0.164300 O\n0.754684 0.385852 0.164300 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Al",
"B",
"Br",
"O"
],
"chemical_system": "Al-B-Ba-Br-Na-O",
"density": 3.880072369660363,
"density_atomic": 0.06781315487589784,
"volume": 1061.7408986761395,
"volume_molar": 8.880490475661958,
"formula_full": "Ba8 Na2 Al4 B16 Br6 O36",
"formula_reduced": "Ba4NaAl2B8(BrO6)3",
"formula_anonymous": "AB2C3D4E8F18",
"energy": -546.1661403300001,
"energy_per_atom": -7.585640837916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.23014033,
"band_gap": 3.9083,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.281000Z",
"spacegroup": 102
}
]
}