{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=10228","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=10226","results":[{"id":"mp-638650","created_at":"2022-09-04T14:48:20.975453Z","structure_string":"Pr7 Fe1 I12\n1.0\n5.943402 -8.071303 0.000000\n5.943402 8.071303 0.000000\n-5.017650 0.000000 8.677163\nPr Fe I\n7 1 12\ndirect\n0.800822 0.529814 0.598936 Pr\n0.529814 0.598936 0.800822 Pr\n0.199178 0.470186 0.401064 Pr\n0.470186 0.401064 0.199178 Pr\n0.000000 0.000000 0.000000 Pr\n0.598936 0.800822 0.529814 Pr\n0.401064 0.199178 0.470186 Pr\n0.500000 0.500000 0.500000 Fe\n0.729616 0.184967 0.575621 I\n0.972039 0.891621 0.656672 I\n0.575621 0.729616 0.184967 I\n0.108379 0.343328 0.027961 I\n0.656672 0.972039 0.891621 I\n0.891621 0.656672 0.972039 I\n0.027961 0.108379 0.343328 I\n0.815033 0.424379 0.270384 I\n0.343328 0.027961 0.108379 I\n0.270384 0.815033 0.424379 I\n0.184967 0.575621 0.729616 I\n0.424379 0.270384 0.815033 I\n","nsites":20,"nelements":3,"elements":["Pr","Fe","I"],"chemical_system":"Fe-I-Pr","density":5.116332901700294,"density_atomic":0.02402389864800851,"volume":832.5043446542314,"volume_molar":25.067291734096678,"formula_full":"Pr7 Fe1 I12","formula_reduced":"Pr7FeI12","formula_anonymous":"AB7C12","energy":-89.22093292,"energy_per_atom":-4.461046646,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.67293292,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0260624,"is_theoretical":true,"updated_at":"2021-11-28T01:39:40.463000Z","spacegroup":148},{"id":"mp-1095993","created_at":"2022-09-04T14:48:20.980489Z","structure_string":"Zr1 In1 Ag2\n1.0\n-5.693530 5.886436 8.323940\n5.693530 -5.886436 8.323940\n5.693530 5.886436 -8.323940\nZr In Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 In\n0.000000 0.250538 0.250538 Ag\n0.000000 0.749462 0.749461 Ag\n","nsites":4,"nelements":3,"elements":["Zr","In","Ag"],"chemical_system":"Ag-In-Zr","density":0.627639778049726,"density_atomic":0.00358456961408816,"volume":1115.8940767335375,"volume_molar":168.00178008349013,"formula_full":"Zr1 In1 Ag2","formula_reduced":"ZrInAg2","formula_anonymous":"ABC2","energy":-8.90366832,"energy_per_atom":-2.22591708,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-8.90366832,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.8755774,"is_theoretical":true,"updated_at":"2021-11-28T01:39:24.720000Z","spacegroup":71},{"id":"mp-757365","created_at":"2022-09-04T14:48:20.994488Z","structure_string":"La2 Ta6 O18\n1.0\n2.797849 8.388601 0.000000\n-2.797849 8.388601 0.000000\n0.000000 5.592291 7.984020\nLa Ta O\n2 6 18\ndirect\n0.332976 0.332976 0.000629 La\n0.667024 0.667024 0.999371 La\n0.584421 0.584421 0.746990 Ta\n0.748801 0.748801 0.262842 Ta\n0.923213 0.923213 0.741043 Ta\n0.076787 0.076787 0.258957 Ta\n0.251199 0.251199 0.737158 Ta\n0.415579 0.415579 0.253010 Ta\n0.575045 0.094452 0.233936 O\n0.665063 0.665063 0.502030 O\n0.500000 0.500000 0.000000 O\n0.424553 0.924570 0.226540 O\n0.094452 0.575045 0.233936 O\n0.250389 0.730638 0.766975 O\n0.269362 0.749611 0.233025 O\n0.924570 0.424553 0.226540 O\n0.730638 0.250389 0.766975 O\n0.000000 0.000000 0.500000 O\n0.075430 0.575447 0.773460 O\n0.174024 0.174024 0.999764 O\n0.825976 0.825976 0.000236 O\n0.749611 0.269362 0.233025 O\n0.905548 0.424955 0.766064 O\n0.575447 0.075430 0.773460 O\n0.424955 0.905548 0.766064 O\n0.334937 0.334937 0.497970 O\n","nsites":26,"nelements":3,"elements":["La","Ta","O"],"chemical_system":"La-O-Ta","density":7.317436219304885,"density_atomic":0.06937578756641835,"volume":374.77052026412474,"volume_molar":8.680464714342275,"formula_full":"La2 Ta6 O18","formula_reduced":"LaTa3O9","formula_anonymous":"AB3C9","energy":-261.76860346,"energy_per_atom":-10.06802321,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-249.40260346,"band_gap":2.2438,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016775,"is_theoretical":true,"updated_at":"2021-11-28T01:39:26.412000Z","spacegroup":12},{"id":"mp-27536","created_at":"2022-09-04T14:48:20.997573Z","structure_string":"U2 Br2 O4\n1.0\n2.074350 -10.625053 0.000000\n2.074350 10.625053 0.000000\n0.000000 0.000000 4.009983\nU Br O\n2 2 4\ndirect\n0.925638 0.074362 0.250000 U\n0.074362 0.925638 0.750000 U\n0.822758 0.177242 0.750000 Br\n0.177242 0.822758 0.250000 Br\n0.423736 0.576264 0.250000 O\n0.576264 0.423736 0.750000 O\n0.965479 0.034521 0.750000 O\n0.034521 0.965479 0.250000 O\n","nsites":8,"nelements":3,"elements":["U","Br","O"],"chemical_system":"Br-O-U","density":6.574711857770845,"density_atomic":0.045258933838970936,"volume":176.7606817355355,"volume_molar":13.305971328061949,"formula_full":"U2 Br2 O4","formula_reduced":"UBrO2","formula_anonymous":"ABC2","energy":-71.00081948,"energy_per_atom":-8.875102435,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-67.18481948,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9999728,"is_theoretical":false,"updated_at":"2021-11-28T01:39:37.110000Z","spacegroup":63},{"id":"mp-1100772","created_at":"2022-09-04T14:48:21.002183Z","structure_string":"Ti1 V1 Ru2\n1.0\n0.000000 3.047819 3.047819\n3.047819 0.000000 3.047819\n3.047819 3.047819 0.000000\nTi V Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n","nsites":4,"nelements":3,"elements":["Ti","V","Ru"],"chemical_system":"Ru-Ti-V","density":8.825590415568433,"density_atomic":0.07064191752545987,"volume":56.62360451297731,"volume_molar":8.524882917893017,"formula_full":"Ti1 V1 Ru2","formula_reduced":"TiVRu2","formula_anonymous":"ABC2","energy":-37.46228884,"energy_per_atom":-9.36557221,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-37.46228884,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0981503,"is_theoretical":true,"updated_at":"2021-11-28T01:39:03.123000Z","spacegroup":225},{"id":"mp-1206500","created_at":"2022-09-04T14:48:21.004674Z","structure_string":"Sc6 Mn1 Te2\n1.0\n3.859704 -6.685203 0.000000\n3.859704 6.685203 0.000000\n0.000000 0.000000 3.873788\nSc Mn Te\n6 1 2\ndirect\n0.234268 0.000000 0.500000 Sc\n0.000000 0.234268 0.500000 Sc\n0.765732 0.765732 0.500000 Sc\n0.619473 0.000000 0.000000 Sc\n0.000000 0.619473 0.000000 Sc\n0.380527 0.380527 0.000000 Sc\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.500000 Te\n0.666667 0.333333 0.500000 Te\n","nsites":9,"nelements":3,"elements":["Sc","Mn","Te"],"chemical_system":"Mn-Sc-Te","density":4.816681477299857,"density_atomic":0.045020266852724256,"volume":199.90996564817993,"volume_molar":13.376510582890049,"formula_full":"Sc6 Mn1 Te2","formula_reduced":"Sc6MnTe2","formula_anonymous":"AB2C6","energy":-59.62610244,"energy_per_atom":-6.625122493333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-58.78210244,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0429464,"is_theoretical":true,"updated_at":"2021-11-28T01:39:39.527000Z","spacegroup":189},{"id":"mp-1093794","created_at":"2022-09-04T14:48:21.007849Z","structure_string":"Zn1 Sn1 Rh2\n1.0\n-4.968723 5.421324 7.667868\n4.968723 -5.421324 7.667868\n4.968723 5.421324 -7.667868\nZn Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.252559 0.252559 Rh\n0.000000 0.747441 0.747441 Rh\n","nsites":4,"nelements":3,"elements":["Zn","Sn","Rh"],"chemical_system":"Rh-Sn-Zn","density":0.7837020423732679,"density_atomic":0.004841447454365947,"volume":826.1991971828297,"volume_molar":124.38719653084989,"formula_full":"Zn1 Sn1 Rh2","formula_reduced":"ZnSnRh2","formula_anonymous":"ABC2","energy":-12.07401783,"energy_per_atom":-3.0185044575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.07401783,"band_gap":0.209,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9992135,"is_theoretical":true,"updated_at":"2021-11-28T01:39:05.222000Z","spacegroup":71},{"id":"mp-26155","created_at":"2022-09-04T14:48:21.010373Z","structure_string":"Li2 Mn2 P8 O24\n1.0\n4.224398 5.870943 0.000000\n-4.224398 5.870943 0.000000\n0.000000 4.576456 9.108077\nLi Mn P O\n2 2 8 24\ndirect\n0.025560 0.974440 0.250000 Li\n0.974440 0.025560 0.750000 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.739780 0.272027 0.029094 P\n0.696533 0.681591 0.811110 P\n0.260220 0.727973 0.970906 P\n0.303467 0.318409 0.188890 P\n0.272027 0.739780 0.529094 P\n0.727973 0.260220 0.470906 P\n0.318409 0.303467 0.688890 P\n0.681591 0.696533 0.311110 P\n0.491754 0.787647 0.430304 O\n0.678273 0.190985 0.933922 O\n0.808715 0.666443 0.660047 O\n0.321727 0.809015 0.066078 O\n0.466324 0.666168 0.846329 O\n0.093755 0.846201 0.905203 O\n0.872443 0.696083 0.343750 O\n0.809015 0.321727 0.566078 O\n0.212353 0.508246 0.069696 O\n0.153799 0.906245 0.594797 O\n0.191285 0.333557 0.339953 O\n0.666443 0.808715 0.160047 O\n0.333832 0.533676 0.653671 O\n0.303917 0.127557 0.156250 O\n0.696083 0.872443 0.843750 O\n0.666168 0.466324 0.346329 O\n0.533676 0.333832 0.153671 O\n0.508246 0.212353 0.569696 O\n0.846201 0.093755 0.405203 O\n0.787647 0.491754 0.930304 O\n0.190985 0.678273 0.433922 O\n0.127557 0.303917 0.656250 O\n0.906245 0.153799 0.094797 O\n0.333557 0.191285 0.839953 O\n","nsites":36,"nelements":4,"elements":["Li","Mn","P","O"],"chemical_system":"Li-Mn-O-P","density":2.776985460859941,"density_atomic":0.07968436559418751,"volume":451.78247616777134,"volume_molar":7.557493512176846,"formula_full":"Li2 Mn2 P8 O24","formula_reduced":"LiMn(PO3)4","formula_anonymous":"ABC4D12","energy":-276.43831414,"energy_per_atom":-7.678842059444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-256.61431414,"band_gap":1.2053,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0041002,"is_theoretical":true,"updated_at":"2021-11-28T01:38:53.461000Z","spacegroup":15},{"id":"mp-758650","created_at":"2022-09-04T14:48:21.012099Z","structure_string":"Li12 Mn2 Ni14 O32\n1.0\n6.449834 0.000000 0.000000\n-3.123621 6.963382 0.000000\n-2.105190 -1.841221 12.290485\nLi Mn Ni O\n12 2 14 32\ndirect\n0.721710 0.806891 0.776475 Li\n0.224992 0.806006 0.282408 Li\n0.036987 0.682446 0.470619 Li\n0.349239 0.555940 0.150675 Li\n0.963013 0.317554 0.529381 Li\n0.650761 0.444060 0.849325 Li\n0.775008 0.193994 0.717592 Li\n0.278290 0.193109 0.223525 Li\n0.094678 0.071296 0.406201 Li\n0.905322 0.928704 0.593799 Li\n0.587261 0.059177 0.908676 Li\n0.412739 0.940823 0.091324 Li\n0.751395 0.496990 0.252947 Mn\n0.248605 0.503010 0.747053 Mn\n0.124564 0.751138 0.875244 Ni\n0.936364 0.622264 0.062594 Ni\n0.618205 0.746842 0.371599 Ni\n0.439115 0.622632 0.562628 Ni\n0.063636 0.377736 0.937406 Ni\n0.875436 0.248862 0.124756 Ni\n0.560885 0.377368 0.437372 Ni\n0.188186 0.131560 0.812415 Ni\n0.381795 0.253158 0.628401 Ni\n0.000000 0.000000 0.000000 Ni\n0.811814 0.868440 0.187585 Ni\n0.696279 0.125281 0.315326 Ni\n0.500000 0.000000 0.500000 Ni\n0.303721 0.874719 0.684674 Ni\n0.865121 0.728480 0.936139 O\n0.897115 0.756584 0.326501 O\n0.386525 0.777881 0.813223 O\n0.198105 0.631630 0.014651 O\n0.359143 0.747866 0.424165 O\n0.982492 0.479634 0.812466 O\n0.017508 0.520366 0.187534 O\n0.166784 0.588826 0.613629 O\n0.801895 0.368370 0.985349 O\n0.833216 0.411174 0.386371 O\n0.680250 0.604490 0.122011 O\n0.696767 0.648358 0.499580 O\n0.319750 0.395510 0.877989 O\n0.472942 0.466734 0.288096 O\n0.527058 0.533266 0.711904 O\n0.134879 0.271520 0.063861 O\n0.303233 0.351642 0.500420 O\n0.915241 0.119188 0.862113 O\n0.958232 0.124094 0.259365 O\n0.102885 0.243416 0.673499 O\n0.734649 0.992900 0.050767 O\n0.785343 0.039134 0.444425 O\n0.613475 0.222119 0.186777 O\n0.640857 0.252134 0.575835 O\n0.265351 0.007100 0.949233 O\n0.420160 0.114589 0.366011 O\n0.462137 0.161015 0.760613 O\n0.084759 0.880812 0.137887 O\n0.214657 0.960866 0.555575 O\n0.041768 0.875906 0.740635 O\n0.537863 0.838985 0.239387 O\n0.579840 0.885411 0.633989 O\n","nsites":60,"nelements":4,"elements":["Li","Mn","Ni","O"],"chemical_system":"Li-Mn-Ni-O","density":4.593138465775831,"density_atomic":0.10869597723869145,"volume":551.9983491959662,"volume_molar":5.540352930242902,"formula_full":"Li12 Mn2 Ni14 O32","formula_reduced":"Li6MnNi7O16","formula_anonymous":"AB6C7D16","energy":-367.78342332,"energy_per_atom":-6.129723722,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-306.88942332,"band_gap":0.2864,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":17.9993523,"is_theoretical":true,"updated_at":"2021-11-28T01:38:57.078000Z","spacegroup":2},{"id":"mp-776759","created_at":"2022-09-04T14:48:21.018421Z","structure_string":"Mn4 Fe2 P6 O24\n1.0\n7.253372 -4.344416 0.000000\n7.253372 4.344416 0.000000\n4.651279 0.000000 7.060521\nMn Fe P O\n4 2 6 24\ndirect\n0.854918 0.854918 0.854918 Mn\n0.645082 0.645082 0.645082 Mn\n0.354918 0.354918 0.354918 Mn\n0.145082 0.145082 0.145082 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.952031 0.250000 0.547969 P\n0.547969 0.952031 0.250000 P\n0.250000 0.547969 0.952031 P\n0.750000 0.452031 0.047969 P\n0.452031 0.047969 0.750000 P\n0.047969 0.750000 0.452031 P\n0.895121 0.678963 0.488919 O\n0.678963 0.488919 0.895121 O\n0.937590 0.096223 0.751147 O\n0.488919 0.895121 0.678963 O\n0.988919 0.178963 0.395121 O\n0.748853 0.403777 0.562410 O\n0.751147 0.937590 0.096223 O\n0.562410 0.748853 0.403777 O\n0.821037 0.604879 0.011081 O\n0.403777 0.562410 0.748853 O\n0.903777 0.248853 0.062410 O\n0.604879 0.011081 0.821037 O\n0.395121 0.988919 0.178963 O\n0.096223 0.751147 0.937590 O\n0.596223 0.437590 0.251147 O\n0.178963 0.395121 0.988919 O\n0.437590 0.251147 0.596223 O\n0.248853 0.062410 0.903777 O\n0.251147 0.596223 0.437590 O\n0.011081 0.821037 0.604879 O\n0.511081 0.104879 0.321037 O\n0.062410 0.903777 0.248853 O\n0.321037 0.511081 0.104879 O\n0.104879 0.321037 0.511081 O\n","nsites":36,"nelements":4,"elements":["Mn","Fe","P","O"],"chemical_system":"Fe-Mn-O-P","density":3.363303673239651,"density_atomic":0.08090295787866461,"volume":444.9775501903345,"volume_molar":7.443659561905998,"formula_full":"Mn4 Fe2 P6 O24","formula_reduced":"Mn2Fe(PO4)3","formula_anonymous":"AB2C3D12","energy":-288.16910375000003,"energy_per_atom":-8.00469732638889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-260.49710375,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":25.9993728,"is_theoretical":true,"updated_at":"2021-11-28T01:39:02.063000Z","spacegroup":167},{"id":"mp-1194606","created_at":"2022-09-04T14:48:21.021036Z","structure_string":"H24 Pb4 C12 S8 I4 N4\n1.0\n0.000000 -8.466718 0.000000\n-9.708203 0.000000 4.802343\n-0.007275 0.000000 -11.812941\nH Pb C S I N\n24 4 12 8 4 4\ndirect\n0.069660 0.148359 0.982815 H\n0.569660 0.851641 0.517185 H\n0.930340 0.851641 0.017185 H\n0.430340 0.148359 0.482815 H\n0.079154 0.970173 0.868803 H\n0.579154 0.029827 0.631197 H\n0.920846 0.029827 0.131197 H\n0.420846 0.970173 0.368803 H\n0.247208 0.079532 0.895714 H\n0.747208 0.920468 0.604286 H\n0.752792 0.920468 0.104286 H\n0.252792 0.079532 0.395714 H\n0.078213 0.053009 0.598294 H\n0.578213 0.946991 0.901706 H\n0.921787 0.946991 0.401706 H\n0.421787 0.053009 0.098294 H\n0.252377 0.022792 0.667377 H\n0.752377 0.977208 0.832623 H\n0.747623 0.977208 0.332623 H\n0.247623 0.022792 0.167377 H\n0.083831 0.914068 0.642719 H\n0.583831 0.085932 0.857281 H\n0.916169 0.085932 0.357281 H\n0.416169 0.914068 0.142719 H\n0.766157 0.493189 0.878624 Pb\n0.266157 0.506811 0.621376 Pb\n0.233843 0.506811 0.121376 Pb\n0.733843 0.493189 0.378624 Pb\n0.977064 0.224253 0.816070 C\n0.477064 0.775747 0.683930 C\n0.022936 0.775747 0.183930 C\n0.522936 0.224253 0.316070 C\n0.117507 0.075621 0.891461 C\n0.617507 0.924379 0.608539 C\n0.882493 0.924379 0.108539 C\n0.382493 0.075621 0.391461 C\n0.122659 0.019846 0.667300 C\n0.622659 0.980154 0.832700 C\n0.877341 0.980154 0.332700 C\n0.377341 0.019846 0.167300 C\n0.910700 0.326001 0.968957 S\n0.410700 0.673999 0.531043 S\n0.089300 0.673999 0.031043 S\n0.589300 0.326001 0.468957 S\n0.926269 0.267213 0.696913 S\n0.426269 0.732787 0.803087 S\n0.073731 0.732787 0.303087 S\n0.573731 0.267213 0.196913 S\n0.573787 0.653524 0.181503 I\n0.073787 0.346476 0.318497 I\n0.426213 0.346476 0.818497 I\n0.926213 0.653524 0.681503 I\n0.064650 0.112420 0.792792 N\n0.564650 0.887580 0.707208 N\n0.935350 0.887580 0.207208 N\n0.435350 0.112420 0.292792 N\n","nsites":56,"nelements":6,"elements":["H","Pb","C","S","I","N"],"chemical_system":"C-H-I-N-Pb-S","density":3.10690197741298,"density_atomic":0.05765590110910108,"volume":971.2795901677497,"volume_molar":10.44496858804518,"formula_full":"H24 Pb4 C12 S8 I4 N4","formula_reduced":"H6PbC3S2IN","formula_anonymous":"ABCD2E3F6","energy":-296.27531796,"energy_per_atom":-5.290630677857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-289.29131796,"band_gap":2.849,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0035746,"is_theoretical":false,"updated_at":"2021-11-28T01:39:31.854000Z","spacegroup":14},{"id":"mp-1210649","created_at":"2022-09-04T14:48:21.024110Z","structure_string":"Nb8 Fe4 S16\n1.0\n0.000000 -3.341298 0.000000\n-8.753289 0.000000 0.000000\n0.000000 0.000000 -18.705335\nNb Fe S\n8 4 16\ndirect\n0.750000 0.882107 0.528702 Nb\n0.250000 0.117893 0.471298 Nb\n0.250000 0.617893 0.028702 Nb\n0.750000 0.382107 0.971298 Nb\n0.750000 0.513339 0.400144 Nb\n0.250000 0.486661 0.599856 Nb\n0.250000 0.986661 0.900144 Nb\n0.750000 0.013339 0.099856 Nb\n0.750000 0.763096 0.852511 Fe\n0.250000 0.236904 0.147489 Fe\n0.250000 0.736904 0.352511 Fe\n0.750000 0.263096 0.647489 Fe\n0.750000 0.683558 0.633289 S\n0.250000 0.316442 0.366711 S\n0.250000 0.816442 0.133289 S\n0.750000 0.183558 0.866711 S\n0.750000 0.628911 0.286356 S\n0.250000 0.371089 0.713644 S\n0.250000 0.871089 0.786356 S\n0.750000 0.128911 0.213644 S\n0.750000 0.966588 0.402011 S\n0.250000 0.033412 0.597989 S\n0.250000 0.533412 0.902011 S\n0.750000 0.466588 0.097989 S\n0.750000 0.830626 0.972500 S\n0.250000 0.169374 0.027500 S\n0.250000 0.669374 0.472500 S\n0.750000 0.330626 0.527500 S\n","nsites":28,"nelements":3,"elements":["Nb","Fe","S"],"chemical_system":"Fe-Nb-S","density":4.491199042160483,"density_atomic":0.051180681283564324,"volume":547.0814240409819,"volume_molar":11.766433366985861,"formula_full":"Nb8 Fe4 S16","formula_reduced":"Nb2FeS4","formula_anonymous":"AB2C4","energy":-208.30419524,"energy_per_atom":-7.439435544285715,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-200.25619524,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.0114649,"is_theoretical":true,"updated_at":"2021-11-28T01:38:58.672000Z","spacegroup":62}]}