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{
"id": "mp-42897",
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"structure_string": "Na4 Pr4 Ti4 Nb4 O24 F4\n1.0\n7.392591 0.000000 0.000000\n0.000000 7.392591 0.000000\n0.000000 0.000000 10.501838\nNa Pr Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.274026 0.000000 Na\n0.500000 0.725974 0.500000 Na\n0.725974 0.500000 0.250000 Na\n0.274026 0.500000 0.750000 Na\n0.000000 0.726296 0.500000 Pr\n0.273704 0.000000 0.750000 Pr\n0.000000 0.273704 0.000000 Pr\n0.726296 0.000000 0.250000 Pr\n0.764875 0.000000 0.750000 Ti\n0.000000 0.235125 0.500000 Ti\n0.235125 0.000000 0.250000 Ti\n0.000000 0.764875 0.000000 Ti\n0.243254 0.500000 0.250000 Nb\n0.500000 0.243254 0.500000 Nb\n0.500000 0.756746 0.000000 Nb\n0.756746 0.500000 0.750000 Nb\n0.558129 0.947079 0.867961 O\n0.751464 0.772324 0.070996 O\n0.958200 0.958200 0.875000 O\n0.052921 0.441871 0.382039 O\n0.041800 0.958200 0.125000 O\n0.041800 0.041800 0.375000 O\n0.248536 0.227676 0.570996 O\n0.227676 0.751464 0.320996 O\n0.227676 0.248536 0.179004 O\n0.248536 0.772324 0.929004 O\n0.441871 0.052921 0.367961 O\n0.437845 0.437845 0.375000 O\n0.441871 0.947079 0.132039 O\n0.562155 0.437845 0.625000 O\n0.558129 0.052921 0.632039 O\n0.562155 0.562155 0.875000 O\n0.772324 0.751464 0.679004 O\n0.751464 0.227676 0.429004 O\n0.772324 0.248536 0.820996 O\n0.947079 0.558129 0.882039 O\n0.958200 0.041800 0.625000 O\n0.947079 0.441871 0.617961 O\n0.052921 0.558129 0.117961 O\n0.437845 0.562155 0.125000 O\n0.738982 0.261018 0.125000 F\n0.261018 0.738982 0.625000 F\n0.738982 0.738982 0.375000 F\n0.261018 0.261018 0.875000 F\n",
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"formula_full": "Na4 Pr4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaPrTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -370.90433848,
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"updated_at": "2021-11-28T01:35:39.680000Z",
"spacegroup": 91
},
{
"id": "mp-1219593",
"created_at": "2022-09-04T14:39:59.121638Z",
"structure_string": "Rb1 Nd1 Ti1 Nb1 O6 F1\n1.0\n3.852741 0.000000 0.000000\n0.000000 3.852741 0.000000\n0.000000 0.000000 11.351298\nRb Nd Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.510669 Rb\n0.500000 0.500000 0.975345 Nd\n0.000000 0.000000 0.790618 Ti\n0.000000 0.000000 0.208965 Nb\n0.000000 0.000000 0.640785 O\n0.000000 0.000000 0.367052 O\n0.500000 0.000000 0.844383 O\n0.000000 0.500000 0.844383 O\n0.500000 0.000000 0.158464 O\n0.000000 0.500000 0.158464 O\n0.000000 0.000000 0.000872 F\n",
"nsites": 11,
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"elements": [
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"Nb",
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],
"chemical_system": "F-Nb-Nd-O-Rb-Ti",
"density": 4.784466104929057,
"density_atomic": 0.06528411645345579,
"volume": 168.49427697841992,
"volume_molar": 9.224511392895204,
"formula_full": "Rb1 Nd1 Ti1 Nb1 O6 F1",
"formula_reduced": "RbNdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -92.35610441,
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"updated_at": "2021-11-28T01:34:44.201000Z",
"spacegroup": 99
},
{
"id": "mp-1391284",
"created_at": "2022-09-04T14:39:59.754748Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.191618 0.000000 0.000000\n-0.641887 5.230456 0.000000\n-1.884251 -2.639386 6.630731\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.921345 0.389686 0.177115 Li\n0.506292 0.996346 0.504202 Mn\n0.999041 0.004332 0.993137 V\n0.440629 0.358328 0.759292 P\n0.555079 0.643782 0.241363 P\n0.274383 0.225128 0.911418 O\n0.360581 0.220404 0.603195 O\n0.365085 0.663543 0.664559 O\n0.241977 0.669175 0.131577 O\n0.747627 0.315063 0.891877 O\n0.643901 0.337038 0.335823 O\n0.646929 0.790727 0.391527 O\n0.719485 0.760969 0.086728 O\n0.117448 0.067960 0.245821 F\n0.879254 0.941414 0.750950 F\n",
"nsites": 15,
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"elements": [
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"V",
"P",
"O",
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],
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"density_atomic": 0.08330816470374859,
"volume": 180.05438066414456,
"volume_molar": 7.2287521654273394,
"formula_full": "Li1 Mn1 V1 P2 O8 F2",
"formula_reduced": "LiMnVP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
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"spacegroup": 1
},
{
"id": "mp-1234958",
"created_at": "2022-09-04T14:42:17.430927Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.642949 -0.186911 -0.042474\n4.454357 -7.559433 0.014249\n4.378624 -2.561722 -7.179419\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.248836 0.250093 0.864204 Mg\n0.056723 0.652544 0.642069 Ti\n0.438276 0.849548 0.851618 Ti\n0.928603 0.361357 0.359068 Ti\n0.990824 0.990382 0.004053 Fe\n0.501187 0.515227 0.485341 Fe\n0.573124 0.136520 0.150056 Co\n0.253348 0.250278 0.540345 P\n0.250884 0.957955 0.254096 P\n0.253513 0.541651 0.960689 P\n0.766332 0.441066 0.044280 P\n0.734129 0.058784 0.751963 P\n0.749140 0.749816 0.455967 P\n0.068061 0.117019 0.323972 O\n0.071818 0.502884 0.120078 O\n0.069367 0.316926 0.503032 O\n0.226580 0.100659 0.746053 O\n0.437081 0.186752 0.392956 O\n0.266894 0.403212 0.578037 O\n0.226090 0.974344 0.077783 O\n0.254641 0.759224 0.406377 O\n0.597524 0.615196 0.983125 O\n0.259627 0.545057 0.774118 O\n0.782261 0.251302 0.061533 O\n0.534741 0.046616 0.812410 O\n0.435105 0.979754 0.198749 O\n0.231368 0.742464 0.934681 O\n0.739139 0.442039 0.233200 O\n0.438248 0.388035 0.990562 O\n0.727027 0.248926 0.588060 O\n0.771867 0.051493 0.907569 O\n0.723581 0.592931 0.444609 O\n0.565644 0.823821 0.610434 O\n0.785617 0.899220 0.264833 O\n0.924910 0.665018 0.517287 O\n0.963439 0.462186 0.894337 O\n0.896635 0.886846 0.686740 O\n",
"nsites": 37,
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"elements": [
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"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.261478315344111,
"density_atomic": 0.08000375647051536,
"volume": 462.47828392453056,
"volume_molar": 7.527322497937211,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -299.97680443,
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"updated_at": "2021-11-28T01:35:42.052000Z",
"spacegroup": 1
},
{
"id": "mp-722401",
"created_at": "2022-09-04T14:39:38.345982Z",
"structure_string": "Zn2 H32 C12 S4 N8 Cl4\n1.0\n4.552960 6.627203 0.000000\n-4.552960 6.627203 0.000000\n0.000000 3.700386 12.090792\nZn H C S N Cl\n2 32 12 4 8 4\ndirect\n0.150441 0.849559 0.750000 Zn\n0.849559 0.150441 0.250000 Zn\n0.851399 0.621545 0.155140 H\n0.378455 0.148601 0.344860 H\n0.148601 0.378455 0.844860 H\n0.621545 0.851399 0.655140 H\n0.205020 0.742532 0.969426 H\n0.257468 0.794980 0.530574 H\n0.794980 0.257468 0.030574 H\n0.742532 0.205020 0.469426 H\n0.610084 0.747899 0.991917 H\n0.252101 0.389916 0.508083 H\n0.389916 0.252101 0.008083 H\n0.747899 0.610084 0.491917 H\n0.548439 0.892310 0.092601 H\n0.107690 0.451561 0.407399 H\n0.451561 0.107690 0.907399 H\n0.892310 0.548439 0.592601 H\n0.567538 0.658308 0.135780 H\n0.341692 0.432462 0.364220 H\n0.432462 0.341692 0.864220 H\n0.658308 0.567538 0.635780 H\n0.132188 0.462092 0.151000 H\n0.537908 0.867812 0.349000 H\n0.867812 0.537908 0.849000 H\n0.462092 0.132188 0.651000 H\n0.098032 0.664940 0.200879 H\n0.335060 0.901968 0.299121 H\n0.901968 0.335060 0.799121 H\n0.664940 0.098032 0.700879 H\n0.310683 0.554563 0.123741 H\n0.445437 0.689317 0.376259 H\n0.689317 0.445437 0.876259 H\n0.554563 0.310683 0.623741 H\n0.941724 0.756547 0.007022 C\n0.243453 0.058276 0.492978 C\n0.058276 0.243453 0.992978 C\n0.756547 0.941724 0.507022 C\n0.624198 0.755133 0.074758 C\n0.244867 0.375802 0.425242 C\n0.375802 0.244867 0.925242 C\n0.755133 0.624198 0.574758 C\n0.164272 0.589650 0.131590 C\n0.410350 0.835728 0.368410 C\n0.835728 0.410350 0.868410 C\n0.589650 0.164272 0.631590 C\n0.885082 0.897204 0.885185 S\n0.102796 0.114918 0.614815 S\n0.114918 0.102796 0.114815 S\n0.897204 0.885082 0.385185 S\n0.813773 0.704802 0.083639 N\n0.295198 0.186227 0.416361 N\n0.186227 0.295198 0.916361 N\n0.704802 0.813773 0.583639 N\n0.110756 0.697537 0.028038 N\n0.302463 0.889244 0.471962 N\n0.889244 0.302463 0.971962 N\n0.697537 0.110756 0.528038 N\n0.406585 0.803797 0.820510 Cl\n0.196203 0.593415 0.679490 Cl\n0.593415 0.196203 0.179490 Cl\n0.803797 0.406585 0.320510 Cl\n",
"nsites": 62,
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"elements": [
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],
"chemical_system": "C-Cl-H-N-S-Zn",
"density": 1.5687905084848968,
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"volume": 729.6403689819091,
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"formula_full": "Zn2 H32 C12 S4 N8 Cl4",
"formula_reduced": "ZnH16C6S2(N2Cl)2",
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"energy": -336.9665909,
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"spacegroup": 15
},
{
"id": "mp-1233868",
"created_at": "2022-09-04T14:42:21.315853Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.436596 -5.804114 0.021074\n-6.079550 0.373599 0.062390\n0.092921 0.034785 -7.956690\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.580253 0.463018 0.731635 Sr\n0.949568 0.978174 0.272411 Sr\n0.965777 0.075749 0.812925 Pr\n0.444323 0.484468 0.237257 Pr\n0.214143 0.731972 0.724977 Mg\n0.966353 0.531684 0.012389 Fe\n0.455527 0.011179 0.482170 Fe\n0.021311 0.488591 0.485789 Ru\n0.485577 0.981692 0.005319 Ru\n0.007517 0.435769 0.745523 O\n0.400914 0.039941 0.745778 O\n0.034680 0.580558 0.253752 O\n0.517529 0.903314 0.246692 O\n0.207101 0.244395 0.438298 O\n0.703386 0.277768 0.019883 O\n0.760171 0.791725 0.971028 O\n0.367002 0.663148 0.518494 O\n0.928606 0.786909 0.581146 O\n0.290265 0.685516 0.962394 O\n0.220684 0.167520 0.050550 O\n0.705499 0.307861 0.451591 O\n",
"nsites": 21,
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],
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"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
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"energy": -158.07833011,
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},
{
"id": "mp-1203692",
"created_at": "2022-09-04T14:40:01.142745Z",
"structure_string": "Mn4 H32 S4 N8 O16 F12\n1.0\n11.327448 0.000000 0.000000\n0.000000 7.308172 0.000000\n0.000000 0.093586 8.869633\nMn H S N O F\n4 32 4 8 16 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.274086 0.792940 0.315132 H\n0.774086 0.207060 0.184868 H\n0.725914 0.207060 0.684868 H\n0.225914 0.792940 0.815132 H\n0.162580 0.941192 0.344758 H\n0.662580 0.058808 0.155242 H\n0.837420 0.058808 0.655242 H\n0.337420 0.941192 0.844758 H\n0.160992 0.735043 0.430680 H\n0.660992 0.264957 0.069320 H\n0.839008 0.264957 0.569320 H\n0.339008 0.735043 0.930680 H\n0.137793 0.755044 0.241527 H\n0.637793 0.244956 0.258473 H\n0.862207 0.244956 0.758473 H\n0.362207 0.755044 0.741527 H\n0.343487 0.430343 0.156933 H\n0.843487 0.569657 0.343067 H\n0.656513 0.569657 0.843067 H\n0.156513 0.430343 0.656933 H\n0.369819 0.240259 0.258775 H\n0.869819 0.759741 0.241225 H\n0.630181 0.759741 0.741225 H\n0.130181 0.240259 0.758775 H\n0.230442 0.289883 0.201013 H\n0.730442 0.710117 0.298987 H\n0.769558 0.710117 0.798987 H\n0.269558 0.289883 0.701013 H\n0.332773 0.226467 0.073315 H\n0.832773 0.773533 0.426685 H\n0.667227 0.773533 0.926685 H\n0.167227 0.226467 0.573315 H\n0.000897 0.251288 0.298944 S\n0.500897 0.748712 0.201056 S\n0.999103 0.748712 0.701056 S\n0.499103 0.251288 0.798944 S\n0.184443 0.804254 0.332238 N\n0.684443 0.195746 0.167762 N\n0.815557 0.195746 0.667762 N\n0.315557 0.804254 0.832238 N\n0.318533 0.295365 0.173377 N\n0.818533 0.704635 0.326623 N\n0.681467 0.704635 0.826623 N\n0.181467 0.295365 0.673377 N\n0.443249 0.893194 0.297169 O\n0.943249 0.106806 0.202831 O\n0.556751 0.106806 0.702831 O\n0.056751 0.893194 0.797169 O\n0.057740 0.394307 0.197522 O\n0.557740 0.605693 0.302478 O\n0.942260 0.605693 0.802478 O\n0.442260 0.394307 0.697522 O\n0.908279 0.336559 0.391476 O\n0.408279 0.663441 0.108524 O\n0.091721 0.663441 0.608524 O\n0.591721 0.336559 0.891476 O\n0.096356 0.169098 0.390382 O\n0.596356 0.830902 0.109618 O\n0.903644 0.830902 0.609618 O\n0.403644 0.169098 0.890382 O\n0.343831 0.524457 0.445613 F\n0.843831 0.475543 0.054387 F\n0.656169 0.475543 0.554387 F\n0.156169 0.524457 0.945613 F\n0.157063 0.028762 0.046939 F\n0.657063 0.971238 0.453061 F\n0.842937 0.971238 0.953061 F\n0.342937 0.028762 0.546939 F\n0.003074 0.752151 0.098553 F\n0.503074 0.247849 0.401447 F\n0.996926 0.247849 0.901447 F\n0.496926 0.752151 0.598553 F\n",
"nsites": 76,
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"elements": [
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],
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"density": 2.207912912833485,
"density_atomic": 0.10350637636357503,
"volume": 734.2542814274889,
"volume_molar": 5.8181350478802525,
"formula_full": "Mn4 H32 S4 N8 O16 F12",
"formula_reduced": "MnH8SN2O4F3",
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"energy": -441.35871681,
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"id": "mp-738663",
"created_at": "2022-09-04T14:42:24.892915Z",
"structure_string": "Sn8 H40 C16 N8 O36 F8\n1.0\n9.870514 0.000000 0.000000\n0.000000 10.224494 0.000000\n0.000000 0.975289 12.634709\nSn H C N O F\n8 40 16 8 36 8\ndirect\n0.644843 0.510925 0.609672 Sn\n0.144843 0.489075 0.890328 Sn\n0.355157 0.489075 0.390328 Sn\n0.855157 0.510925 0.109672 Sn\n0.814911 0.128443 0.994385 Sn\n0.314911 0.871557 0.505615 Sn\n0.185089 0.871557 0.005615 Sn\n0.685089 0.128443 0.494385 Sn\n0.960712 0.874712 0.713958 H\n0.460712 0.125288 0.786042 H\n0.039288 0.125288 0.286042 H\n0.539288 0.874712 0.213958 H\n0.897440 0.026928 0.728098 H\n0.397440 0.973072 0.771902 H\n0.102560 0.973072 0.271902 H\n0.602560 0.026928 0.228098 H\n0.913154 0.644965 0.705167 H\n0.413154 0.355035 0.794833 H\n0.086846 0.355035 0.294833 H\n0.586846 0.644965 0.205167 H\n0.066331 0.002738 0.736078 H\n0.566331 0.997262 0.763922 H\n0.933669 0.997262 0.263922 H\n0.433669 0.002738 0.236078 H\n0.890181 0.695781 0.819271 H\n0.390181 0.304219 0.680729 H\n0.109819 0.304219 0.180729 H\n0.609819 0.695781 0.319271 H\n0.964530 0.404167 0.607749 H\n0.464530 0.595833 0.892251 H\n0.035470 0.595833 0.392251 H\n0.535470 0.404167 0.107749 H\n0.101253 0.370303 0.535366 H\n0.601253 0.629697 0.964634 H\n0.898747 0.629697 0.464634 H\n0.398747 0.370303 0.035366 H\n0.976666 0.256278 0.557074 H\n0.476666 0.743722 0.942926 H\n0.023334 0.743722 0.442926 H\n0.523334 0.256278 0.057074 H\n0.081632 0.295670 0.657251 H\n0.581632 0.704330 0.842749 H\n0.918368 0.704330 0.342749 H\n0.418368 0.295670 0.157251 H\n0.983231 0.999931 0.617794 H\n0.483231 0.000069 0.882206 H\n0.016769 0.000069 0.382206 H\n0.516769 0.999931 0.117794 H\n0.682453 0.813194 0.496120 C\n0.182453 0.186806 0.003880 C\n0.317547 0.186806 0.503880 C\n0.817547 0.813194 0.996120 C\n0.754398 0.264827 0.765067 C\n0.254398 0.735173 0.734933 C\n0.245602 0.735173 0.234933 C\n0.745602 0.264827 0.265067 C\n0.660395 0.826555 0.617207 C\n0.160395 0.173445 0.882793 C\n0.339605 0.173445 0.382793 C\n0.839605 0.826555 0.117207 C\n0.723801 0.379479 0.835387 C\n0.223801 0.620521 0.664613 C\n0.276199 0.620521 0.164613 C\n0.776199 0.379479 0.335387 C\n0.031286 0.330488 0.589560 N\n0.531286 0.669512 0.910440 N\n0.968714 0.669512 0.410440 N\n0.468714 0.330488 0.089560 N\n0.977755 0.976164 0.698431 N\n0.477755 0.023836 0.801569 N\n0.022245 0.023836 0.301569 N\n0.522245 0.976164 0.198431 N\n0.780843 0.152221 0.811501 O\n0.280843 0.847779 0.688499 O\n0.219157 0.847779 0.188499 O\n0.719157 0.152221 0.311501 O\n0.707274 0.916726 0.437275 O\n0.207274 0.083274 0.062725 O\n0.292726 0.083274 0.562725 O\n0.792726 0.916726 0.937275 O\n0.626547 0.723731 0.674977 O\n0.126547 0.276269 0.825023 O\n0.373453 0.276269 0.325023 O\n0.873453 0.723731 0.174977 O\n0.691027 0.489840 0.788562 O\n0.191027 0.510160 0.711438 O\n0.308973 0.510160 0.211438 O\n0.808973 0.489840 0.288562 O\n0.753935 0.289995 0.666003 O\n0.253935 0.710005 0.833997 O\n0.246065 0.710005 0.333997 O\n0.746065 0.289995 0.166003 O\n0.735221 0.357141 0.934395 O\n0.235221 0.642859 0.565605 O\n0.264779 0.642859 0.065605 O\n0.764779 0.357141 0.434395 O\n0.673066 0.699428 0.463126 O\n0.173066 0.300572 0.036874 O\n0.326934 0.300572 0.536874 O\n0.826934 0.699428 0.963126 O\n0.674693 0.939399 0.649753 O\n0.174693 0.060601 0.850247 O\n0.325307 0.060601 0.350247 O\n0.825307 0.939399 0.149753 O\n0.947523 0.706268 0.755246 O\n0.447523 0.293732 0.744754 O\n0.052477 0.293732 0.244754 O\n0.552477 0.706268 0.255246 O\n0.857350 0.551834 0.602369 F\n0.357350 0.448166 0.897631 F\n0.142650 0.448166 0.397631 F\n0.642650 0.551834 0.102369 F\n0.604409 0.112750 0.009455 F\n0.104409 0.887250 0.490545 F\n0.395591 0.887250 0.990545 F\n0.895591 0.112750 0.509455 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Sn",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sn",
"density": 2.633442224908854,
"density_atomic": 0.09097271419409343,
"volume": 1275.1076081176384,
"volume_molar": 6.619721982958049,
"formula_full": "Sn8 H40 C16 N8 O36 F8",
"formula_reduced": "Sn2H10C4N2O9F2",
"formula_anonymous": "A2B2C2D4E9F10",
"energy": -729.82798203,
"energy_per_atom": -6.29162053474138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -698.51198203,
"band_gap": 2.4831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.432000Z",
"spacegroup": 14
}
]
}