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{
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"results": [
{
"id": "mp-1195661",
"created_at": "2022-09-04T14:42:57.736256Z",
"structure_string": "Rb2 Na4 Fe6 P8 Cl2 O28\n1.0\n2.629922 10.560756 0.000000\n-2.629922 10.560756 0.000000\n0.000000 6.702108 12.178600\nRb Na Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.247945 0.309945 0.150993 Na\n0.690055 0.752055 0.349007 Na\n0.752055 0.690055 0.849007 Na\n0.309945 0.247945 0.650993 Na\n0.664213 0.643525 0.157733 Fe\n0.356475 0.335787 0.342267 Fe\n0.335787 0.356475 0.842267 Fe\n0.643525 0.664213 0.657733 Fe\n0.939528 0.060472 0.250000 Fe\n0.060472 0.939528 0.750000 Fe\n0.178969 0.137214 0.007296 P\n0.862786 0.821031 0.492704 P\n0.821031 0.862786 0.992704 P\n0.137214 0.178969 0.507296 P\n0.871559 0.892363 0.172393 P\n0.107637 0.128441 0.327607 P\n0.128441 0.107637 0.827607 P\n0.892363 0.871559 0.672393 P\n0.461023 0.538977 0.250000 Cl\n0.538977 0.461023 0.750000 Cl\n0.954908 0.966345 0.147914 O\n0.033655 0.045092 0.352086 O\n0.045092 0.033655 0.852086 O\n0.966345 0.954908 0.647914 O\n0.067674 0.147056 0.950249 O\n0.852944 0.932326 0.549751 O\n0.932326 0.852944 0.049751 O\n0.147056 0.067674 0.450249 O\n0.882073 0.425941 0.289893 O\n0.574059 0.117927 0.210107 O\n0.117927 0.574059 0.710107 O\n0.425941 0.882073 0.789893 O\n0.987616 0.251596 0.114700 O\n0.748404 0.012384 0.385300 O\n0.012384 0.748404 0.885300 O\n0.251596 0.987616 0.614700 O\n0.465005 0.845435 0.026145 O\n0.154565 0.534995 0.473855 O\n0.534995 0.154565 0.973855 O\n0.845435 0.465005 0.526145 O\n0.040121 0.628629 0.245879 O\n0.371371 0.959879 0.254121 O\n0.959879 0.371371 0.754121 O\n0.628629 0.040121 0.745879 O\n0.846485 0.688266 0.073769 O\n0.311734 0.153515 0.426231 O\n0.153515 0.311734 0.926231 O\n0.688266 0.846485 0.573769 O\n",
"nsites": 50,
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"elements": [
"Rb",
"Na",
"Fe",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Na-O-P-Rb",
"density": 3.3496792276981124,
"density_atomic": 0.07391026602673961,
"volume": 676.4960091188246,
"volume_molar": 8.147908380983612,
"formula_full": "Rb2 Na4 Fe6 P8 Cl2 O28",
"formula_reduced": "RbNa2Fe3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -365.58140406,
"energy_per_atom": -7.3116280812,
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"band_gap": 3.8946,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.616000Z",
"spacegroup": 15
},
{
"id": "mp-698449",
"created_at": "2022-09-04T14:42:58.082278Z",
"structure_string": "P2 H24 C4 N12 O6 F2\n1.0\n3.677509 6.674048 0.000000\n-3.677509 6.674048 0.000000\n0.000000 5.896604 10.299244\nP H C N O F\n2 24 4 12 6 2\ndirect\n0.801566 0.801566 0.127053 P\n0.274661 0.274661 0.695344 P\n0.302300 0.861151 0.869292 H\n0.861151 0.302300 0.869292 H\n0.295896 0.629304 0.990704 H\n0.629304 0.295896 0.990704 H\n0.861929 0.622657 0.712764 H\n0.622657 0.861929 0.712764 H\n0.139259 0.378073 0.153766 H\n0.378073 0.139259 0.153766 H\n0.834330 0.152469 0.147222 H\n0.152469 0.834330 0.147222 H\n0.828392 0.387356 0.147147 H\n0.387356 0.828392 0.147147 H\n0.023647 0.533813 0.345248 H\n0.533813 0.023647 0.345248 H\n0.052848 0.485531 0.498607 H\n0.485531 0.052848 0.498607 H\n0.774917 0.442016 0.340533 H\n0.442016 0.774917 0.340533 H\n0.676558 0.274429 0.485012 H\n0.274429 0.676558 0.485012 H\n0.916906 0.249184 0.682244 H\n0.249184 0.916906 0.682244 H\n0.726345 0.200333 0.669272 H\n0.200333 0.726345 0.669272 H\n0.595049 0.595049 0.859360 C\n0.119501 0.119501 0.150463 C\n0.869084 0.362087 0.500797 C\n0.362087 0.869084 0.500797 C\n0.384222 0.701093 0.911294 N\n0.701093 0.384222 0.911294 N\n0.700905 0.700905 0.755425 N\n0.218909 0.218909 0.152820 N\n0.911712 0.226609 0.150164 N\n0.226609 0.911712 0.150164 N\n0.997445 0.463516 0.443110 N\n0.463516 0.997445 0.443110 N\n0.785051 0.341640 0.431421 N\n0.341640 0.785051 0.431421 N\n0.823226 0.277586 0.629985 N\n0.277586 0.823226 0.629985 N\n0.670489 0.670489 0.183324 O\n0.671428 0.022447 0.155341 O\n0.022447 0.671428 0.155341 O\n0.142525 0.142525 0.771825 O\n0.150576 0.501186 0.618730 O\n0.501186 0.150576 0.618730 O\n0.856666 0.856666 0.970737 F\n0.313986 0.313986 0.804343 F\n",
"nsites": 50,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-P",
"density": 1.4328825534466052,
"density_atomic": 0.09889892966458373,
"volume": 505.56664434666055,
"volume_molar": 6.0891869916328965,
"formula_full": "P2 H24 C4 N12 O6 F2",
"formula_reduced": "PH12C2N6O3F",
"formula_anonymous": "ABC2D3E6F12",
"energy": -309.33188635,
"energy_per_atom": -6.186637727,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:56.301000Z",
"spacegroup": 8
},
{
"id": "mp-776477",
"created_at": "2022-09-04T14:41:28.727453Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.238439 0.000000 0.000000\n1.746099 10.204286 0.000000\n1.128360 1.890451 10.292538\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.661435 0.749407 0.565315 Li\n0.338565 0.250593 0.434685 Li\n0.997995 0.578236 0.765819 Li\n0.331900 0.085928 0.898062 Li\n0.002005 0.421764 0.234181 Li\n0.668100 0.914072 0.101938 Li\n0.165012 0.833001 0.334758 Mn\n0.000000 0.500000 0.500000 Mn\n0.834988 0.166999 0.665242 Mn\n0.662613 0.832057 0.834577 V\n0.500000 0.500000 0.000000 V\n0.337387 0.167943 0.165423 V\n0.479308 0.460166 0.697441 P\n0.520692 0.539834 0.302559 P\n0.148774 0.795486 0.034713 P\n0.177736 0.870940 0.634333 P\n0.822264 0.129060 0.365667 P\n0.851226 0.204514 0.965287 P\n0.403353 0.806682 0.721619 O\n0.643462 0.510310 0.168097 O\n0.547797 0.309890 0.697911 O\n0.452203 0.690110 0.302089 O\n0.596647 0.193318 0.278381 O\n0.611084 0.131439 0.012958 O\n0.255281 0.527077 0.607590 O\n0.283429 0.464508 0.346070 O\n0.356538 0.489690 0.831903 O\n0.215791 0.645019 0.036234 O\n0.302465 0.839984 0.499607 O\n0.938269 0.797030 0.681472 O\n0.388916 0.868561 0.987042 O\n0.027272 0.827138 0.169398 O\n0.112055 0.021462 0.633456 O\n0.972728 0.172862 0.830602 O\n0.061731 0.202970 0.318528 O\n0.077132 0.142194 0.052575 O\n0.716571 0.535492 0.653930 O\n0.744719 0.472923 0.392410 O\n0.887945 0.978538 0.366544 O\n0.784209 0.354981 0.963766 O\n0.697535 0.160016 0.500393 O\n0.922868 0.857806 0.947425 O\n0.591763 0.026397 0.772576 F\n0.408237 0.973603 0.227424 F\n0.267644 0.365932 0.103762 F\n0.077230 0.302666 0.561801 F\n0.922770 0.697334 0.438199 F\n0.732356 0.634068 0.896238 F\n",
"nsites": 48,
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"elements": [
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"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.148251316831835,
"density_atomic": 0.08724373400367605,
"volume": 550.182778719415,
"volume_molar": 6.902662785783853,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.10418487,
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"updated_at": "2021-11-28T01:35:26.831000Z",
"spacegroup": 2
},
{
"id": "mp-656345",
"created_at": "2022-09-04T14:42:58.541377Z",
"structure_string": "B4 H20 C4 N2 Cl2 O6\n1.0\n5.563826 0.000000 0.000000\n-0.593027 8.621901 0.000000\n-0.952570 -4.330890 8.263429\nB H C N Cl O\n4 20 4 2 2 6\ndirect\n0.891171 0.069223 0.592887 B\n0.825603 0.869313 0.595898 B\n0.108829 0.930777 0.407113 B\n0.174397 0.130687 0.404102 B\n0.209499 0.503757 0.578117 H\n0.574616 0.788929 0.741970 H\n0.042640 0.512688 0.222939 H\n0.008376 0.698527 0.025478 H\n0.227035 0.462867 0.918545 H\n0.412051 0.325861 0.631171 H\n0.772965 0.537133 0.081455 H\n0.991624 0.301473 0.974522 H\n0.682321 0.052818 0.752543 H\n0.483129 0.476028 0.715472 H\n0.790501 0.496243 0.421883 H\n0.516871 0.523972 0.284528 H\n0.317679 0.947182 0.247457 H\n0.957360 0.487312 0.777061 H\n0.587949 0.674139 0.368829 H\n0.076056 0.221185 0.776856 H\n0.425384 0.211071 0.258030 H\n0.332390 0.206140 0.908523 H\n0.667610 0.793860 0.091477 H\n0.923944 0.778815 0.223144 H\n0.337977 0.407201 0.674686 C\n0.913299 0.606820 0.124876 C\n0.086701 0.393180 0.875124 C\n0.662023 0.592799 0.325314 C\n0.793062 0.706687 0.187267 N\n0.206938 0.293313 0.812733 N\n0.410581 0.883723 0.869221 Cl\n0.589419 0.116277 0.130779 Cl\n0.949882 0.817778 0.507411 O\n0.805902 0.130568 0.686771 O\n0.194098 0.869432 0.313229 O\n0.050118 0.182222 0.492589 O\n0.336338 0.250262 0.319292 O\n0.663662 0.749738 0.680708 O\n",
"nsites": 38,
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"elements": [
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"formula_full": "B4 H20 C4 N2 Cl2 O6",
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"energy": -123.23565276,
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"spacegroup": 2
},
{
"id": "mp-1203632",
"created_at": "2022-09-04T14:41:28.572771Z",
"structure_string": "Na4 V4 Cu2 H8 O12 F12\n1.0\n0.000000 -5.365853 0.000000\n-8.314949 0.000000 0.021594\n-0.093617 0.000000 -10.435748\nNa V Cu H O F\n4 4 2 8 12 12\ndirect\n0.550372 0.549102 0.337402 Na\n0.050372 0.450898 0.162598 Na\n0.449628 0.450898 0.662598 Na\n0.949628 0.549102 0.837402 Na\n0.951392 0.288740 0.504263 V\n0.451392 0.711260 0.995737 V\n0.048608 0.711260 0.495737 V\n0.548608 0.288740 0.004263 V\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.558091 0.155990 0.286959 H\n0.058091 0.844010 0.213041 H\n0.441909 0.844010 0.713041 H\n0.941909 0.155990 0.786959 H\n0.441819 0.988611 0.261247 H\n0.941819 0.011389 0.238753 H\n0.558181 0.011389 0.738753 H\n0.058181 0.988611 0.761247 H\n0.140839 0.142077 0.466089 O\n0.640839 0.857923 0.033911 O\n0.859161 0.857923 0.533911 O\n0.359161 0.142077 0.966089 O\n0.672586 0.198973 0.544784 O\n0.172586 0.801027 0.955216 O\n0.327414 0.801027 0.455216 O\n0.827414 0.198973 0.044784 O\n0.579737 0.040752 0.307886 O\n0.079737 0.959248 0.192114 O\n0.420263 0.959248 0.692114 O\n0.920263 0.040752 0.807886 O\n0.219733 0.471646 0.465170 F\n0.719733 0.528354 0.034830 F\n0.780267 0.528354 0.534830 F\n0.280267 0.471646 0.965170 F\n0.064269 0.320485 0.676435 F\n0.564269 0.679515 0.823565 F\n0.935731 0.679515 0.323565 F\n0.435731 0.320485 0.176435 F\n0.850698 0.340114 0.334190 F\n0.350698 0.659886 0.165810 F\n0.149302 0.659886 0.665810 F\n0.649302 0.340114 0.834190 F\n",
"nsites": 42,
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"density": 3.0343956066047952,
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"volume": 465.6204665560777,
"volume_molar": 6.676266643660887,
"formula_full": "Na4 V4 Cu2 H8 O12 F12",
"formula_reduced": "Na2V2CuH4(OF)6",
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"energy": -250.42053652,
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"spacegroup": 14
},
{
"id": "mp-1233085",
"created_at": "2022-09-04T14:40:39.450454Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.148947 0.463734 -0.998946\n-0.930075 7.933707 -2.561350\n0.296265 0.210923 9.824389\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.095793 0.741642 0.003837 Sr\n0.884871 0.251201 0.993151 Sr\n0.265220 0.834739 0.371029 Mg\n0.047752 0.404246 0.629735 Zn\n0.953228 0.401888 0.382643 Zn\n0.743580 0.859881 0.651269 Sn\n0.420482 0.212641 0.451497 Sn\n0.408716 0.464239 0.231208 P\n0.588654 0.544021 0.785687 P\n0.732886 0.968246 0.226876 P\n0.248447 0.052666 0.730174 P\n0.735441 0.500857 0.916862 O\n0.695544 0.418031 0.217420 O\n0.716049 0.713577 0.790815 O\n0.122293 0.220914 0.732354 O\n0.296438 0.567398 0.786056 O\n0.229747 0.927174 0.577216 O\n0.778376 0.135727 0.354951 O\n0.092058 0.974205 0.820317 O\n0.274903 0.310438 0.260997 O\n0.773348 0.998498 0.085333 O\n0.256423 0.484226 0.091364 O\n0.393417 0.614630 0.363338 O\n0.643105 0.411056 0.643158 O\n0.454166 0.905524 0.226139 O\n0.930352 0.836372 0.257417 O\n0.540139 0.070034 0.794158 O\n",
"nsites": 27,
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"Zn",
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],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.8331015961148163,
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"volume": 410.5397262841175,
"volume_molar": 9.156770441684545,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -186.83375049,
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},
{
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"structure_string": "B2 H22 C8 Br2 N2 F8\n1.0\n7.908455 0.000000 0.000000\n0.000000 6.083878 0.000000\n0.000000 2.327853 9.335503\nB H C Br N F\n2 22 8 2 2 8\ndirect\n0.250000 0.942672 0.764156 B\n0.750000 0.057328 0.235844 B\n0.750000 0.640707 0.963070 H\n0.982802 0.507813 0.209493 H\n0.864049 0.816928 0.815502 H\n0.910897 0.252234 0.753843 H\n0.250000 0.359293 0.036930 H\n0.102623 0.694837 0.070481 H\n0.517198 0.507813 0.209493 H\n0.864600 0.738237 0.588353 H\n0.410897 0.747766 0.246157 H\n0.089103 0.747766 0.246157 H\n0.135400 0.261763 0.411647 H\n0.602623 0.305163 0.929519 H\n0.482802 0.492187 0.790507 H\n0.364049 0.183072 0.184498 H\n0.135951 0.183072 0.184498 H\n0.897377 0.305163 0.929519 H\n0.635951 0.816928 0.815502 H\n0.364600 0.261763 0.411647 H\n0.635400 0.738237 0.588353 H\n0.017198 0.492187 0.790507 H\n0.397377 0.694837 0.070481 H\n0.589103 0.252234 0.753843 H\n0.405896 0.617467 0.185464 C\n0.750000 0.715060 0.847576 C\n0.750000 0.635514 0.613469 C\n0.905896 0.382533 0.814536 C\n0.250000 0.284940 0.152424 C\n0.094104 0.617467 0.185464 C\n0.594104 0.382533 0.814536 C\n0.250000 0.364486 0.386531 C\n0.750000 0.419849 0.494651 Br\n0.250000 0.580151 0.505349 Br\n0.250000 0.475548 0.227898 N\n0.750000 0.524452 0.772102 N\n0.250000 0.082503 0.861837 F\n0.396918 0.982741 0.676839 F\n0.250000 0.710081 0.842770 F\n0.750000 0.289919 0.157230 F\n0.750000 0.917497 0.138163 F\n0.603082 0.017259 0.323161 F\n0.896918 0.017259 0.323161 F\n0.103082 0.982741 0.676839 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
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"H",
"C",
"Br",
"N",
"F"
],
"chemical_system": "B-Br-C-F-H-N",
"density": 1.7733755444781414,
"density_atomic": 0.09795865405014326,
"volume": 449.16909513147453,
"volume_molar": 6.14763526346266,
"formula_full": "B2 H22 C8 Br2 N2 F8",
"formula_reduced": "BH11C4BrNF4",
"formula_anonymous": "ABCD4E4F11",
"energy": -237.49716646,
"energy_per_atom": -5.3976628740909085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.01116646000003,
"band_gap": 5.206300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.511000Z",
"spacegroup": 11
},
{
"id": "mp-1180232",
"created_at": "2022-09-04T14:43:08.979181Z",
"structure_string": "Na2 Ca4 Al4 As4 O22 F8\n1.0\n10.927958 0.000000 0.000000\n0.000000 5.620281 0.000000\n0.000000 2.527088 9.371749\nNa Ca Al As O F\n2 4 4 4 22 8\ndirect\n0.750000 0.498377 0.829074 Na\n0.250000 0.501623 0.170926 Na\n0.913842 0.107427 0.641568 Ca\n0.413842 0.892573 0.358432 Ca\n0.086158 0.892573 0.358432 Ca\n0.586158 0.107427 0.641568 Ca\n0.909449 0.484544 0.237222 Al\n0.409449 0.515456 0.762778 Al\n0.090551 0.515456 0.762778 Al\n0.590551 0.484544 0.237222 Al\n0.750000 0.875029 0.002744 As\n0.250000 0.124971 0.997256 As\n0.750000 0.676898 0.460416 As\n0.250000 0.323102 0.539584 As\n0.750000 0.366716 0.275566 O\n0.250000 0.633284 0.724434 O\n0.068734 0.796714 0.844903 O\n0.568734 0.203286 0.155097 O\n0.931266 0.203286 0.155097 O\n0.431266 0.796714 0.844903 O\n0.750000 0.953081 0.820247 O\n0.250000 0.046919 0.179753 O\n0.877320 0.697986 0.057625 O\n0.377320 0.302014 0.942375 O\n0.122680 0.302014 0.942375 O\n0.622680 0.697986 0.057625 O\n0.750000 0.385972 0.572713 O\n0.250000 0.614028 0.427287 O\n0.750000 0.885162 0.558088 O\n0.250000 0.114838 0.441912 O\n0.120138 0.295457 0.646806 O\n0.620138 0.704543 0.353194 O\n0.879862 0.704543 0.353194 O\n0.379862 0.295457 0.646806 O\n0.750000 0.159301 0.048201 O\n0.250000 0.840699 0.951799 O\n0.936140 0.402180 0.780825 F\n0.436140 0.597820 0.219175 F\n0.063860 0.597820 0.219175 F\n0.563860 0.402180 0.780825 F\n0.031267 0.769893 0.604608 F\n0.531267 0.230107 0.395392 F\n0.968733 0.230107 0.395392 F\n0.468733 0.769893 0.604608 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
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"Al",
"As",
"O",
"F"
],
"chemical_system": "Al-As-Ca-F-Na-O",
"density": 3.2249713240153817,
"density_atomic": 0.07644251744046889,
"volume": 575.5959049133339,
"volume_molar": 7.877999000608347,
"formula_full": "Na2 Ca4 Al4 As4 O22 F8",
"formula_reduced": "NaCa2Al2As2O11F4",
"formula_anonymous": "AB2C2D2E4F11",
"energy": -275.02031665,
"energy_per_atom": -6.250461742045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.21031665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9713327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.090000Z",
"spacegroup": 11
}
]
}