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{
"id": "mp-559466",
"created_at": "2022-09-04T14:39:16.693384Z",
"structure_string": "Mn4 P12 H48 N4 O28\n1.0\n15.468337 0.000000 0.000000\n0.000000 7.561232 0.000000\n0.000000 4.596294 8.935733\nMn P H N O\n4 12 48 4 28\ndirect\n0.328388 0.992546 0.407175 Mn\n0.171612 0.992546 0.907175 Mn\n0.828388 0.007454 0.092825 Mn\n0.671612 0.007454 0.592825 Mn\n0.349131 0.103981 0.045666 P\n0.650869 0.896019 0.954334 P\n0.170532 0.754664 0.311489 P\n0.670532 0.245336 0.188511 P\n0.429981 0.431079 0.270440 P\n0.829468 0.245336 0.688511 P\n0.849131 0.896019 0.454334 P\n0.150869 0.103981 0.545666 P\n0.570019 0.568921 0.729560 P\n0.929981 0.568921 0.229560 P\n0.329468 0.754664 0.811489 P\n0.070019 0.431079 0.770440 P\n0.999568 0.164019 0.044017 H\n0.459413 0.760599 0.345862 H\n0.569243 0.808670 0.012813 H\n0.145294 0.321578 0.053322 H\n0.930757 0.808670 0.512813 H\n0.632118 0.436812 0.111682 H\n0.500432 0.164019 0.544017 H\n0.367882 0.563188 0.888318 H\n0.388894 0.880347 0.836038 H\n0.904742 0.558798 0.862408 H\n0.308495 0.528668 0.543874 H\n0.969162 0.621837 0.334093 H\n0.866328 0.103179 0.385163 H\n0.351301 0.522878 0.200045 H\n0.540587 0.239401 0.654138 H\n0.040587 0.760599 0.845862 H\n0.595258 0.558798 0.362408 H\n0.430757 0.191330 0.987187 H\n0.191505 0.528668 0.043874 H\n0.687445 0.684659 0.288189 H\n0.854706 0.678422 0.946678 H\n0.133672 0.896821 0.614837 H\n0.095258 0.441202 0.137592 H\n0.030838 0.378163 0.665907 H\n0.366328 0.896821 0.114837 H\n0.354706 0.321578 0.553322 H\n0.000432 0.835981 0.955983 H\n0.111106 0.880347 0.336038 H\n0.648699 0.477122 0.799955 H\n0.499568 0.835981 0.455983 H\n0.187445 0.315341 0.211811 H\n0.851301 0.477122 0.299955 H\n0.808495 0.471332 0.956126 H\n0.312555 0.315341 0.711811 H\n0.404742 0.441202 0.637592 H\n0.132118 0.563188 0.388318 H\n0.469162 0.378163 0.165907 H\n0.069243 0.191330 0.487187 H\n0.867882 0.436812 0.611682 H\n0.148699 0.522878 0.700045 H\n0.611106 0.119653 0.163962 H\n0.959413 0.239401 0.154138 H\n0.812555 0.684659 0.788189 H\n0.888894 0.119653 0.663962 H\n0.691505 0.471332 0.456126 H\n0.633672 0.103179 0.885163 H\n0.530838 0.621837 0.834093 H\n0.645294 0.678422 0.446678 H\n0.155561 0.402776 0.111659 N\n0.655561 0.597224 0.388341 N\n0.344439 0.402776 0.611659 N\n0.844439 0.597224 0.888341 N\n0.546679 0.136169 0.619065 O\n0.453321 0.863831 0.380935 O\n0.513716 0.417546 0.710216 O\n0.486284 0.582454 0.289784 O\n0.986284 0.417546 0.210216 O\n0.255086 0.748462 0.392172 O\n0.711077 0.845561 0.087826 O\n0.591352 0.760612 0.586452 O\n0.046679 0.863831 0.880935 O\n0.788923 0.845561 0.587826 O\n0.672464 0.188044 0.353877 O\n0.408648 0.239388 0.413548 O\n0.908648 0.760612 0.086452 O\n0.820769 0.834313 0.336575 O\n0.679231 0.834313 0.836575 O\n0.953321 0.136169 0.119065 O\n0.013716 0.582454 0.789784 O\n0.320769 0.165687 0.163425 O\n0.211077 0.154439 0.412174 O\n0.244914 0.748462 0.892172 O\n0.179231 0.165687 0.663425 O\n0.827536 0.188044 0.853877 O\n0.172464 0.811956 0.146123 O\n0.755086 0.251538 0.107828 O\n0.327536 0.811956 0.646123 O\n0.288923 0.154439 0.912174 O\n0.744914 0.251538 0.607828 O\n0.091352 0.239388 0.913548 O\n",
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"elements": [
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"N",
"O"
],
"chemical_system": "H-Mn-N-O-P",
"density": 1.8173710980534306,
"density_atomic": 0.0918554355047938,
"volume": 1045.1205143433226,
"volume_molar": 6.5561071338948835,
"formula_full": "Mn4 P12 H48 N4 O28",
"formula_reduced": "MnP3H12NO7",
"formula_anonymous": "ABC3D7E12",
"energy": -553.83555209,
"energy_per_atom": -5.769120334270833,
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"updated_at": "2021-11-28T01:34:31.453000Z",
"spacegroup": 14
},
{
"id": "mp-774928",
"created_at": "2022-09-04T14:39:11.799624Z",
"structure_string": "Mn8 P8 H28 N4 O40\n1.0\n6.959101 0.000000 0.000000\n0.000000 7.933842 0.000000\n0.000000 0.000000 16.126134\nMn P H N O\n8 8 28 4 40\ndirect\n0.117956 0.246325 0.501056 Mn\n0.138284 0.427758 0.043591 Mn\n0.361716 0.572242 0.543591 Mn\n0.382044 0.753675 0.001056 Mn\n0.617956 0.253675 0.498944 Mn\n0.638284 0.072242 0.956409 Mn\n0.861716 0.927758 0.456409 Mn\n0.882044 0.746325 0.998944 Mn\n0.129998 0.101481 0.927290 P\n0.130166 0.735432 0.158819 P\n0.369834 0.264568 0.658819 P\n0.370002 0.898519 0.427290 P\n0.629998 0.398519 0.072710 P\n0.630166 0.764568 0.841181 P\n0.869834 0.235432 0.341181 P\n0.870002 0.601481 0.572710 P\n0.026189 0.608347 0.830580 H\n0.063185 0.220090 0.169847 H\n0.130686 0.525498 0.744694 H\n0.160170 0.435031 0.840170 H\n0.233003 0.129229 0.797090 H\n0.201771 0.107920 0.107774 H\n0.269057 0.616714 0.821227 H\n0.230943 0.383286 0.321227 H\n0.298229 0.892080 0.607774 H\n0.266997 0.870771 0.297090 H\n0.339830 0.564969 0.340170 H\n0.369314 0.474502 0.244694 H\n0.436815 0.779910 0.669847 H\n0.473811 0.391653 0.330580 H\n0.526189 0.891653 0.169420 H\n0.563185 0.279910 0.830153 H\n0.630686 0.974502 0.255306 H\n0.660170 0.064969 0.159830 H\n0.733003 0.370771 0.202910 H\n0.701771 0.392080 0.892226 H\n0.769057 0.883286 0.178773 H\n0.730943 0.116714 0.678773 H\n0.798229 0.607920 0.392226 H\n0.766997 0.629229 0.702910 H\n0.839830 0.935031 0.659830 H\n0.869314 0.025498 0.755306 H\n0.936815 0.720090 0.330153 H\n0.973811 0.108347 0.669420 H\n0.146428 0.546213 0.807376 N\n0.353572 0.453787 0.307376 N\n0.646428 0.953787 0.192624 N\n0.853572 0.046213 0.692624 N\n0.049545 0.516701 0.536800 O\n0.054336 0.301684 0.385042 O\n0.134803 0.215354 0.116550 O\n0.120092 0.075188 0.829991 O\n0.117156 0.775740 0.251360 O\n0.128445 0.296563 0.940906 O\n0.133389 0.646308 0.985307 O\n0.145103 0.540467 0.148705 O\n0.189483 0.179317 0.617933 O\n0.185149 0.975961 0.463342 O\n0.314851 0.024039 0.963342 O\n0.310517 0.820683 0.117933 O\n0.354897 0.459533 0.648705 O\n0.366611 0.353692 0.485307 O\n0.371555 0.703437 0.440906 O\n0.382844 0.224260 0.751360 O\n0.379908 0.924812 0.329991 O\n0.365197 0.784646 0.616550 O\n0.445664 0.698316 0.885042 O\n0.450455 0.483299 0.036800 O\n0.549545 0.983299 0.463200 O\n0.554336 0.198316 0.614958 O\n0.634803 0.284646 0.883450 O\n0.620092 0.424812 0.170009 O\n0.617156 0.724260 0.748640 O\n0.628445 0.203437 0.059094 O\n0.633389 0.853692 0.014693 O\n0.645103 0.959533 0.851295 O\n0.689483 0.320683 0.382067 O\n0.685149 0.524039 0.536658 O\n0.814851 0.475961 0.036658 O\n0.810517 0.679317 0.882067 O\n0.854897 0.040467 0.351295 O\n0.866611 0.146308 0.514693 O\n0.871555 0.796563 0.559094 O\n0.882844 0.275740 0.248640 O\n0.879908 0.575188 0.670009 O\n0.865197 0.715354 0.383450 O\n0.945664 0.801684 0.114958 O\n0.950455 0.016701 0.963200 O\n",
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"elements": [
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"chemical_system": "H-Mn-N-O-P",
"density": 2.6325040733878593,
"density_atomic": 0.09883612748627149,
"volume": 890.3626865816182,
"volume_molar": 6.093056165961667,
"formula_full": "Mn8 P8 H28 N4 O40",
"formula_reduced": "Mn2P2H7NO10",
"formula_anonymous": "AB2C2D7E10",
"energy": -601.3275309,
"energy_per_atom": -6.83326739659091,
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"updated_at": "2021-11-28T01:34:25.540000Z",
"spacegroup": 19
},
{
"id": "mp-510246",
"created_at": "2022-09-04T14:41:58.639955Z",
"structure_string": "Mn1 P4 H16 N2 O16\n1.0\n-7.115760 0.000000 0.000000\n-0.224259 -7.507233 0.000000\n2.487046 1.231036 7.403953\nMn P H N O\n1 4 16 2 16\ndirect\n0.000000 0.500000 0.000000 Mn\n0.751968 0.794927 0.743561 P\n0.248032 0.205073 0.256439 P\n0.166579 0.747393 0.744494 P\n0.833421 0.252607 0.255506 P\n0.435885 0.734326 0.580109 H\n0.564115 0.265674 0.419891 H\n0.242172 0.973612 0.977158 H\n0.757828 0.026388 0.022842 H\n0.553024 0.307217 0.892855 H\n0.446976 0.692783 0.107145 H\n0.424150 0.274710 0.668077 H\n0.575850 0.725290 0.331923 H\n0.326666 0.396007 0.821014 H\n0.673334 0.603993 0.178986 H\n0.349783 0.169396 0.810081 H\n0.650217 0.830604 0.189919 H\n0.881172 0.165735 0.783502 H\n0.118828 0.834265 0.216498 H\n0.880768 0.294896 0.641668 H\n0.119232 0.705104 0.358332 H\n0.413784 0.286793 0.798031 N\n0.586216 0.713207 0.201969 N\n0.755496 0.653604 0.859614 O\n0.244504 0.346396 0.140386 O\n0.571454 0.765659 0.563489 O\n0.428546 0.234341 0.436511 O\n0.766091 0.990157 0.839453 O\n0.233909 0.009843 0.160547 O\n0.930044 0.766249 0.654343 O\n0.069956 0.233751 0.345657 O\n0.204860 0.618120 0.881263 O\n0.795140 0.381880 0.118737 O\n0.240855 0.691137 0.584697 O\n0.759145 0.308863 0.415303 O\n0.252222 0.941173 0.844794 O\n0.747778 0.058827 0.155206 O\n0.941034 0.277827 0.769190 O\n0.058966 0.722173 0.230810 O\n",
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"elements": [
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],
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"density": 2.010884231876209,
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"volume": 395.5167133101506,
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"formula_full": "Mn1 P4 H16 N2 O16",
"formula_reduced": "MnP4H16(NO8)2",
"formula_anonymous": "AB2C4D16E16",
"energy": -247.65818501,
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"updated_at": "2021-11-28T01:35:32.380000Z",
"spacegroup": 2
},
{
"id": "mp-1190204",
"created_at": "2022-09-04T14:40:21.067813Z",
"structure_string": "Mn2 P2 H8 O10 F2\n1.0\n5.423413 -0.003013 1.473825\n1.636566 5.384272 0.838309\n0.017108 -0.073165 8.528932\nMn P H O F\n2 2 8 10 2\ndirect\n0.459309 0.702420 0.830432 Mn\n0.540691 0.297580 0.169568 Mn\n0.853118 0.088791 0.806242 P\n0.146882 0.911209 0.193758 P\n0.680086 0.596017 0.483345 H\n0.319914 0.403983 0.516655 H\n0.711933 0.850863 0.504376 H\n0.288067 0.149137 0.495624 H\n0.037785 0.608666 0.795385 H\n0.962215 0.391334 0.204615 H\n0.214413 0.331028 0.808100 H\n0.785587 0.668972 0.191900 H\n0.688090 0.317533 0.902075 O\n0.311910 0.682467 0.097925 O\n0.751513 0.863894 0.847044 O\n0.248487 0.136106 0.152956 O\n0.140417 0.029841 0.797236 O\n0.859583 0.970159 0.202764 O\n0.637029 0.720773 0.562496 O\n0.362971 0.279227 0.437504 O\n0.219119 0.501071 0.766394 O\n0.780881 0.498929 0.233606 O\n0.824959 0.179839 0.622514 F\n0.175041 0.820161 0.377486 F\n",
"nsites": 24,
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"elements": [
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"formula_full": "Mn2 P2 H8 O10 F2",
"formula_reduced": "MnPH4O5F",
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"energy": -156.88120073,
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},
{
"id": "mp-1196691",
"created_at": "2022-09-04T14:42:22.829087Z",
"structure_string": "Mn8 P4 H4 O12 F8\n1.0\n0.000000 0.000000 5.693370\n7.671017 0.000000 0.000000\n0.000000 10.324400 0.000000\nMn P H O F\n8 4 4 12 8\ndirect\n0.250079 0.597984 0.439893 Mn\n0.249921 0.097984 0.060107 Mn\n0.749921 0.402016 0.939893 Mn\n0.750079 0.902016 0.560107 Mn\n0.749921 0.402016 0.560107 Mn\n0.750079 0.902016 0.939893 Mn\n0.250079 0.597984 0.060107 Mn\n0.249921 0.097984 0.439893 Mn\n0.428188 0.662891 0.750000 P\n0.071812 0.162891 0.750000 P\n0.571812 0.337109 0.250000 P\n0.928188 0.837109 0.250000 P\n0.202084 0.734072 0.750000 H\n0.297916 0.234072 0.750000 H\n0.797916 0.265928 0.250000 H\n0.702084 0.765928 0.250000 H\n0.449475 0.551030 0.626187 O\n0.050525 0.051030 0.873813 O\n0.550525 0.448970 0.126187 O\n0.949475 0.948970 0.373813 O\n0.550525 0.448970 0.373813 O\n0.949475 0.948970 0.126187 O\n0.449475 0.551030 0.873813 O\n0.050525 0.051030 0.626187 O\n0.106406 0.683712 0.250000 O\n0.393594 0.183712 0.250000 O\n0.893594 0.316288 0.750000 O\n0.606406 0.816288 0.750000 O\n0.426631 0.845751 0.456579 F\n0.073369 0.345751 0.043421 F\n0.573369 0.154249 0.956579 F\n0.926631 0.654249 0.543421 F\n0.573369 0.154249 0.543421 F\n0.926631 0.654249 0.956579 F\n0.426631 0.845751 0.043421 F\n0.073369 0.345751 0.456579 F\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "F-H-Mn-O-P",
"density": 3.3564198405053562,
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"volume": 450.9072060786849,
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"formula_full": "Mn8 P4 H4 O12 F8",
"formula_reduced": "Mn2PHO3F2",
"formula_anonymous": "ABC2D2E3",
"energy": -269.73449121,
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"updated_at": "2021-11-28T01:35:46.271000Z",
"spacegroup": 62
},
{
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{
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"created_at": "2022-09-04T14:45:58.080980Z",
"structure_string": "Mn16 Si12 As4 H4 O52\n1.0\n20.244756 0.000000 0.000000\n0.000000 6.774342 0.000000\n0.000000 5.998180 7.635247\nMn Si As H O\n16 12 4 4 52\ndirect\n0.148019 0.595511 0.646453 Mn\n0.351981 0.595511 0.146453 Mn\n0.851981 0.404489 0.353547 Mn\n0.648019 0.404489 0.853547 Mn\n0.084153 0.001425 0.954713 Mn\n0.415847 0.001425 0.454713 Mn\n0.915847 0.998575 0.045287 Mn\n0.584153 0.998575 0.545287 Mn\n0.008336 0.484642 0.251588 Mn\n0.491664 0.484642 0.751588 Mn\n0.991664 0.515358 0.748412 Mn\n0.508336 0.515358 0.248412 Mn\n0.245506 0.085959 0.362129 Mn\n0.254494 0.085959 0.862129 Mn\n0.754494 0.914041 0.637871 Mn\n0.745506 0.914041 0.137871 Mn\n0.867212 0.849654 0.417429 Si\n0.632788 0.849654 0.917429 Si\n0.132788 0.150346 0.582571 Si\n0.367212 0.150346 0.082571 Si\n0.019627 0.894193 0.338734 Si\n0.480373 0.894193 0.838734 Si\n0.980373 0.105807 0.661266 Si\n0.519627 0.105807 0.161266 Si\n0.097900 0.387105 0.062555 Si\n0.402100 0.387105 0.562555 Si\n0.902100 0.612895 0.937445 Si\n0.597900 0.612895 0.437445 Si\n0.800880 0.357880 0.709324 As\n0.699120 0.357880 0.209324 As\n0.199120 0.642120 0.290676 As\n0.300880 0.642120 0.790676 As\n0.203256 0.358961 0.016270 H\n0.296744 0.358961 0.516270 H\n0.796744 0.641039 0.983730 H\n0.703256 0.641039 0.483730 H\n0.736791 0.552517 0.674760 O\n0.763209 0.552517 0.174760 O\n0.263209 0.447483 0.325240 O\n0.236791 0.447483 0.825240 O\n0.819469 0.120216 0.920930 O\n0.680531 0.120216 0.420930 O\n0.180531 0.879784 0.079070 O\n0.319469 0.879784 0.579070 O\n0.790689 0.257913 0.586907 O\n0.709311 0.257913 0.086907 O\n0.209311 0.742087 0.413093 O\n0.290689 0.742087 0.913093 O\n0.870097 0.563770 0.619177 O\n0.629903 0.563770 0.119177 O\n0.129903 0.436230 0.380823 O\n0.370097 0.436230 0.880823 O\n0.842527 0.805298 0.277637 O\n0.657473 0.805298 0.777637 O\n0.157473 0.194702 0.722363 O\n0.342527 0.194702 0.222363 O\n0.823770 0.040652 0.426508 O\n0.676230 0.040652 0.926508 O\n0.176230 0.959348 0.573492 O\n0.323770 0.959348 0.073492 O\n0.944669 0.938347 0.381875 O\n0.555331 0.938347 0.881875 O\n0.055331 0.061653 0.618125 O\n0.444669 0.061653 0.118125 O\n0.052661 0.676008 0.526450 O\n0.447339 0.676008 0.026450 O\n0.947339 0.323992 0.473550 O\n0.552661 0.323992 0.973550 O\n0.015344 0.849018 0.191586 O\n0.484656 0.849018 0.691586 O\n0.984656 0.150982 0.808414 O\n0.515344 0.150982 0.308414 O\n0.056950 0.168033 0.245943 O\n0.443050 0.168033 0.745943 O\n0.943050 0.831967 0.754057 O\n0.556950 0.831967 0.254057 O\n0.177723 0.319742 0.119061 O\n0.322277 0.319742 0.619061 O\n0.822277 0.680258 0.880939 O\n0.677723 0.680258 0.380939 O\n0.085825 0.377236 0.899678 O\n0.414175 0.377236 0.399678 O\n0.914175 0.622764 0.100322 O\n0.585825 0.622764 0.600322 O\n0.070589 0.639445 0.026235 O\n0.429411 0.639445 0.526235 O\n0.929411 0.360555 0.973765 O\n0.570589 0.360555 0.473765 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Mn",
"Si",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mn-O-Si",
"density": 3.729342448156981,
"density_atomic": 0.08403881428719445,
"volume": 1047.1351927844744,
"volume_molar": 7.165904006474819,
"formula_full": "Mn16 Si12 As4 H4 O52",
"formula_reduced": "Mn4Si3AsHO13",
"formula_anonymous": "ABC3D4E13",
"energy": -719.0446153700002,
"energy_per_atom": -8.170961538295456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -656.63261537,
"band_gap": 2.2148000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9994447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.358000Z",
"spacegroup": 14
},
{
"id": "mp-1181030",
"created_at": "2022-09-04T14:42:02.630305Z",
"structure_string": "Mn3 Si3 H36 O18 F18\n1.0\n9.851025 0.005127 -0.002688\n-4.921060 8.526008 0.007221\n-0.002939 0.007336 9.876885\nMn Si H O F\n3 3 36 18 18\ndirect\n0.000000 0.000000 0.000000 Mn\n0.666702 0.333155 0.327503 Mn\n0.333298 0.666845 0.672497 Mn\n0.000000 0.000000 0.500000 Si\n0.666672 0.333383 0.826979 Si\n0.333328 0.666617 0.173021 Si\n0.839593 0.034194 0.778269 H\n0.194376 0.160311 0.778169 H\n0.966016 0.805769 0.778300 H\n0.160407 0.965806 0.221731 H\n0.805624 0.839689 0.221831 H\n0.033984 0.194231 0.221700 H\n0.833465 0.145061 0.892355 H\n0.311196 0.166354 0.892542 H\n0.855144 0.688776 0.892516 H\n0.166535 0.854939 0.107645 H\n0.688804 0.833646 0.107458 H\n0.144856 0.311224 0.107484 H\n0.716402 0.186600 0.552353 H\n0.470675 0.283806 0.552144 H\n0.812938 0.529018 0.552037 H\n0.283598 0.813400 0.447647 H\n0.529325 0.716194 0.447856 H\n0.187062 0.470982 0.447963 H\n0.831086 0.183398 0.440531 H\n0.352733 0.169049 0.440437 H\n0.816213 0.647193 0.440180 H\n0.168914 0.816602 0.559469 H\n0.647267 0.830951 0.559563 H\n0.183787 0.352807 0.559820 H\n0.503747 0.018202 0.222275 H\n0.514566 0.496494 0.222175 H\n0.981766 0.485524 0.222273 H\n0.496253 0.981798 0.777725 H\n0.485434 0.503506 0.777825 H\n0.018234 0.514476 0.777727 H\n0.532271 0.136926 0.101726 H\n0.604416 0.468005 0.101609 H\n0.863402 0.395382 0.101755 H\n0.467729 0.863074 0.898274 H\n0.395584 0.531995 0.898391 H\n0.136598 0.604618 0.898245 H\n0.851324 0.056872 0.875415 O\n0.205383 0.148796 0.875405 O\n0.943393 0.794681 0.875491 O\n0.148676 0.943128 0.124585 O\n0.794617 0.851204 0.124595 O\n0.056607 0.205319 0.124509 O\n0.746388 0.206528 0.456775 O\n0.460590 0.253626 0.456610 O\n0.793049 0.539346 0.456535 O\n0.253612 0.793472 0.543225 O\n0.539410 0.746374 0.543390 O\n0.206951 0.460654 0.543465 O\n0.553885 0.128654 0.196774 O\n0.574843 0.446381 0.196695 O\n0.871374 0.425154 0.196821 O\n0.446115 0.871346 0.803226 O\n0.425157 0.553619 0.803305 O\n0.128626 0.574846 0.803179 O\n0.129081 0.153806 0.600735 F\n0.024653 0.871021 0.600563 F\n0.846270 0.975249 0.600695 F\n0.870919 0.846194 0.399265 F\n0.975347 0.128979 0.399437 F\n0.153730 0.024751 0.399305 F\n0.639218 0.178634 0.726325 F\n0.539593 0.360804 0.726277 F\n0.821299 0.460480 0.726263 F\n0.360782 0.821366 0.273675 F\n0.460407 0.639196 0.273723 F\n0.178701 0.539520 0.273737 F\n0.512266 0.205730 0.927576 F\n0.693489 0.487878 0.927546 F\n0.794250 0.306550 0.927562 F\n0.487734 0.794270 0.072424 F\n0.306511 0.512122 0.072454 F\n0.205750 0.693450 0.072438 F\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Mn",
"Si",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-Si",
"density": 1.8316532314430956,
"density_atomic": 0.09399770824162551,
"volume": 829.807465087312,
"volume_molar": 6.406688921095614,
"formula_full": "Mn3 Si3 H36 O18 F18",
"formula_reduced": "MnSiH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -438.03051661,
"energy_per_atom": -5.615775853974359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.34451661,
"band_gap": 4.1847,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0001404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.426000Z",
"spacegroup": 147
}
]
}