{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10230","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10228","results":[{"id":"mp-24018","created_at":"2022-09-04T14:47:27.795774Z","structure_string":"Ca4 Zn4 As4 H4 O20\n1.0\n6.024186 0.000000 0.000000\n0.000000 7.603790 0.000000\n0.000000 0.000000 9.166059\nCa Zn As H O\n4 4 4 4 20\ndirect\n0.023495 0.369122 0.827367 Ca\n0.523495 0.130878 0.172633 Ca\n0.976505 0.869122 0.672633 Ca\n0.476505 0.630878 0.327367 Ca\n0.258467 0.765175 0.993378 Zn\n0.758467 0.734825 0.006622 Zn\n0.741533 0.265175 0.506622 Zn\n0.241533 0.234825 0.493378 Zn\n0.982642 0.374525 0.175230 As\n0.482642 0.125475 0.824770 As\n0.017358 0.874525 0.324770 As\n0.517358 0.625475 0.675230 As\n0.978542 0.005884 0.979491 H\n0.478542 0.494116 0.020509 H\n0.021458 0.505884 0.520509 H\n0.521458 0.994116 0.479491 H\n0.991637 0.891731 0.927176 O\n0.491637 0.608269 0.072824 O\n0.008363 0.391731 0.572824 O\n0.508363 0.108269 0.427176 O\n0.745218 0.605311 0.789139 O\n0.245218 0.894689 0.210861 O\n0.254782 0.105311 0.710861 O\n0.754782 0.394689 0.289139 O\n0.489421 0.449543 0.554531 O\n0.989421 0.050457 0.445469 O\n0.510579 0.949543 0.945469 O\n0.010579 0.550457 0.054531 O\n0.591204 0.794950 0.560103 O\n0.091204 0.705050 0.439897 O\n0.408796 0.294950 0.939897 O\n0.908796 0.205050 0.060103 O\n0.231284 0.347928 0.267087 O\n0.731284 0.152072 0.732913 O\n0.768716 0.847928 0.232913 O\n0.268716 0.652072 0.767087 O\n","nsites":36,"nelements":5,"elements":["Ca","Zn","As","H","O"],"chemical_system":"As-Ca-H-O-Zn","density":4.1354810213373785,"density_atomic":0.08574155702289878,"volume":419.8664130905107,"volume_molar":7.023596222298227,"formula_full":"Ca4 Zn4 As4 H4 O20","formula_reduced":"CaZnAsHO5","formula_anonymous":"ABCDE5","energy":-222.06258529,"energy_per_atom":-6.168405146944444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-208.32258529,"band_gap":2.6373999999999995,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0034301,"is_theoretical":false,"updated_at":"2021-11-28T01:38:14.824000Z","spacegroup":19},{"id":"mp-1147741","created_at":"2022-09-04T14:47:08.552437Z","structure_string":"Li32 Zn8 P16 S64\n1.0\n9.562149 0.000000 0.000000\n0.011881 11.503887 0.000000\n0.049829 0.058778 22.954975\nLi Zn P S\n32 8 16 64\ndirect\n0.251845 0.758550 0.001756 Li\n0.250828 0.249649 0.747773 Li\n0.257319 0.747007 0.744874 Li\n0.746850 0.490298 0.871530 Li\n0.751258 0.008305 0.873505 Li\n0.751015 0.004026 0.629832 Li\n0.251994 0.744648 0.246265 Li\n0.748489 0.498366 0.374094 Li\n0.008437 0.248882 0.876139 Li\n0.000015 0.252216 0.624313 Li\n0.001064 0.746478 0.623642 Li\n0.509362 0.497203 0.748466 Li\n0.498916 0.999484 0.749997 Li\n0.984127 0.749806 0.125210 Li\n0.500726 0.497624 0.249004 Li\n0.500051 0.003540 0.000608 Li\n0.997383 0.999092 0.004471 Li\n0.998969 0.495753 0.000352 Li\n0.002494 0.003234 0.749647 Li\n0.999361 0.501530 0.747157 Li\n0.490267 0.247280 0.877326 Li\n0.499420 0.751332 0.874578 Li\n0.002776 0.999207 0.498588 Li\n0.000155 0.498774 0.503817 Li\n0.503695 0.253531 0.624336 Li\n0.505633 0.746958 0.624100 Li\n0.994724 0.002811 0.250642 Li\n0.999287 0.500095 0.247565 Li\n0.489148 0.249578 0.373165 Li\n0.491736 0.752686 0.375838 Li\n0.498590 0.248685 0.125936 Li\n0.515943 0.749269 0.125390 Li\n0.999598 0.751452 0.874036 Zn\n0.006364 0.249636 0.373544 Zn\n0.998623 0.749966 0.377086 Zn\n0.492424 0.499512 0.502053 Zn\n0.493757 0.003274 0.499121 Zn\n0.001652 0.250144 0.125034 Zn\n0.508023 0.998565 0.250459 Zn\n0.499880 0.499043 0.000575 Zn\n0.246126 0.996018 0.876810 P\n0.253385 0.507521 0.872924 P\n0.250833 0.995579 0.624940 P\n0.251469 0.494765 0.625696 P\n0.753784 0.247957 0.751450 P\n0.748119 0.757256 0.751277 P\n0.251869 0.999971 0.373962 P\n0.245786 0.506250 0.375691 P\n0.743077 0.245482 0.498211 P\n0.752078 0.746371 0.498705 P\n0.250356 0.003101 0.124053 P\n0.250161 0.496663 0.126604 P\n0.754081 0.249084 0.253240 P\n0.747014 0.754460 0.250773 P\n0.750210 0.256501 0.997506 P\n0.749991 0.743714 0.998852 P\n0.367312 0.105305 0.072486 S\n0.367859 0.605918 0.069868 S\n0.363708 0.100483 0.822687 S\n0.374609 0.609172 0.819960 S\n0.870169 0.359309 0.944002 S\n0.867150 0.854379 0.943335 S\n0.372614 0.103630 0.572115 S\n0.370274 0.603857 0.572436 S\n0.870220 0.352135 0.699441 S\n0.874783 0.856936 0.698458 S\n0.361214 0.103000 0.316739 S\n0.365377 0.607138 0.320884 S\n0.869038 0.351041 0.444198 S\n0.859111 0.855624 0.442690 S\n0.864795 0.353005 0.196027 S\n0.868706 0.856540 0.200315 S\n0.131318 0.400709 0.823145 S\n0.132603 0.886010 0.820255 S\n0.137237 0.392261 0.572828 S\n0.130635 0.895223 0.572996 S\n0.635311 0.649838 0.700635 S\n0.629907 0.144393 0.698772 S\n0.133879 0.394325 0.322688 S\n0.131392 0.888132 0.322404 S\n0.624538 0.640166 0.446420 S\n0.627791 0.139627 0.444293 S\n0.132867 0.391458 0.072760 S\n0.133370 0.889334 0.075004 S\n0.636893 0.643280 0.200685 S\n0.639824 0.139972 0.200192 S\n0.629861 0.635830 0.943939 S\n0.634337 0.145101 0.946988 S\n0.371102 0.892717 0.928465 S\n0.362537 0.401229 0.929470 S\n0.374435 0.891417 0.677474 S\n0.372132 0.391998 0.679575 S\n0.873841 0.143009 0.805037 S\n0.871008 0.646413 0.804645 S\n0.359788 0.895152 0.430940 S\n0.362480 0.399667 0.429539 S\n0.863597 0.144007 0.551544 S\n0.857357 0.643270 0.553694 S\n0.370772 0.895536 0.180694 S\n0.367249 0.394876 0.178379 S\n0.868399 0.143056 0.308128 S\n0.868276 0.645739 0.307082 S\n0.863167 0.152040 0.054098 S\n0.870133 0.642124 0.049679 S\n0.123881 0.095869 0.927766 S\n0.130320 0.612934 0.927664 S\n0.136292 0.107084 0.677147 S\n0.136875 0.607023 0.677424 S\n0.626306 0.349475 0.804140 S\n0.633340 0.862124 0.805807 S\n0.138552 0.110931 0.426113 S\n0.130131 0.612231 0.429999 S\n0.636669 0.361026 0.550330 S\n0.629906 0.859588 0.549269 S\n0.130064 0.107436 0.177777 S\n0.131894 0.609644 0.175981 S\n0.634284 0.357592 0.304293 S\n0.631950 0.860731 0.306296 S\n0.631472 0.360854 0.051702 S\n0.632558 0.851909 0.047675 S\n","nsites":120,"nelements":4,"elements":["Li","Zn","P","S"],"chemical_system":"Li-P-S-Zn","density":2.16561010337876,"density_atomic":0.047523050275530984,"volume":2525.0904414649176,"volume_molar":12.672041725193562,"formula_full":"Li32 Zn8 P16 S64","formula_reduced":"Li4Zn(PS4)2","formula_anonymous":"AB2C4D8","energy":-550.41367303,"energy_per_atom":-4.586780608583334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-518.22167303,"band_gap":2.6374000000000004,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0112269,"is_theoretical":true,"updated_at":"2021-11-28T01:37:54.269000Z","spacegroup":1},{"id":"mp-5477","created_at":"2022-09-04T14:42:41.290590Z","structure_string":"Na10 Nb2 O10\n1.0\n5.181119 3.182508 0.000000\n-5.181119 3.182508 0.000000\n0.000000 2.882451 9.722903\nNa Nb O\n10 2 10\ndirect\n0.678814 0.996147 0.077061 Na\n0.003853 0.321186 0.422939 Na\n0.784408 0.556402 0.949224 Na\n0.443598 0.215592 0.550776 Na\n0.215592 0.443598 0.050776 Na\n0.556402 0.784408 0.449224 Na\n0.667472 0.332528 0.250000 Na\n0.332528 0.667472 0.750000 Na\n0.996147 0.678814 0.577061 Na\n0.321186 0.003853 0.922939 Na\n0.092398 0.907602 0.250000 Nb\n0.907602 0.092398 0.750000 Nb\n0.093034 0.906966 0.750000 O\n0.906966 0.093034 0.250000 O\n0.695565 0.038401 0.618797 O\n0.961599 0.304435 0.881203 O\n0.404265 0.189434 0.103989 O\n0.810566 0.595735 0.396011 O\n0.595735 0.810566 0.896011 O\n0.189434 0.404265 0.603989 O\n0.304435 0.961599 0.381203 O\n0.038401 0.695565 0.118797 O\n","nsites":22,"nelements":3,"elements":["Na","Nb","O"],"chemical_system":"Na-Nb-O","density":2.9814646602771138,"density_atomic":0.06861256587972346,"volume":320.6409746950083,"volume_molar":8.777023104713356,"formula_full":"Na10 Nb2 O10","formula_reduced":"Na5NbO5","formula_anonymous":"AB5C5","energy":-132.13665187,"energy_per_atom":-6.006211448636364,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-125.26665187,"band_gap":2.6375,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0007646,"is_theoretical":false,"updated_at":"2021-11-28T01:36:00.233000Z","spacegroup":15},{"id":"mp-723483","created_at":"2022-09-04T14:40:06.769161Z","structure_string":"Sr4 Zn2 H12 O12\n1.0\n6.822614 0.000000 0.000000\n0.000000 6.341773 0.000000\n0.000000 5.664055 9.634924\nSr Zn H O\n4 2 12 12\ndirect\n0.575426 0.171552 0.650741 Sr\n0.924574 0.171552 0.150741 Sr\n0.424574 0.828448 0.349259 Sr\n0.075426 0.828448 0.849259 Sr\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.677292 0.821265 0.581124 H\n0.822708 0.821265 0.081124 H\n0.322708 0.178735 0.418876 H\n0.177292 0.178735 0.918876 H\n0.739119 0.912536 0.520642 H\n0.760881 0.912536 0.020642 H\n0.260881 0.087464 0.479358 H\n0.239119 0.087464 0.979358 H\n0.221978 0.518872 0.153858 H\n0.278022 0.518872 0.653858 H\n0.778022 0.481128 0.846142 H\n0.721978 0.481128 0.346142 H\n0.614445 0.216562 0.251269 O\n0.885555 0.216562 0.751269 O\n0.385555 0.783438 0.748731 O\n0.114445 0.783438 0.248731 O\n0.702131 0.528742 0.416050 O\n0.797869 0.528742 0.916050 O\n0.297869 0.471258 0.583950 O\n0.202131 0.471258 0.083950 O\n0.063752 0.840521 0.363663 O\n0.436248 0.840521 0.863663 O\n0.936248 0.159479 0.636337 O\n0.563752 0.159479 0.136337 O\n","nsites":30,"nelements":4,"elements":["Sr","Zn","H","O"],"chemical_system":"H-O-Sr-Zn","density":2.730075076419327,"density_atomic":0.07196336582111458,"volume":416.8787779406196,"volume_molar":8.368342268717313,"formula_full":"Sr4 Zn2 H12 O12","formula_reduced":"Sr2Zn(HO)6","formula_anonymous":"AB2C6D6","energy":-148.54966536,"energy_per_atom":-4.951655512,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-140.30566536,"band_gap":2.6375,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005334,"is_theoretical":false,"updated_at":"2021-11-28T01:34:51.612000Z","spacegroup":14},{"id":"mp-864942","created_at":"2022-09-04T14:42:08.019578Z","structure_string":"Mg6 Tc2 H14\n1.0\n2.420473 -4.192382 0.000000\n2.420473 4.192382 0.000000\n0.000000 0.000000 10.537206\nMg Tc H\n6 2 14\ndirect\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.333333 0.666667 0.432580 Mg\n0.666667 0.333333 0.567420 Mg\n0.666667 0.333333 0.932580 Mg\n0.333333 0.666667 0.067420 Mg\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n0.168603 0.831397 0.901900 H\n0.168603 0.337206 0.901900 H\n0.662794 0.831397 0.901900 H\n0.831397 0.168603 0.098100 H\n0.831397 0.662794 0.098100 H\n0.337206 0.168603 0.098100 H\n0.831397 0.168603 0.401900 H\n0.831397 0.662794 0.401900 H\n0.337206 0.168603 0.401900 H\n0.168603 0.831397 0.598100 H\n0.168603 0.337206 0.598100 H\n0.662794 0.831397 0.598100 H\n","nsites":22,"nelements":3,"elements":["Mg","Tc","H"],"chemical_system":"H-Mg-Tc","density":2.763826347138056,"density_atomic":0.10287411792924003,"volume":213.85359547026468,"volume_molar":5.853892972518329,"formula_full":"Mg6 Tc2 H14","formula_reduced":"Mg3TcH7","formula_anonymous":"AB3C7","energy":-86.40440735,"energy_per_atom":-3.9274730613636364,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.89840735,"band_gap":2.6375,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008693,"is_theoretical":true,"updated_at":"2021-11-28T01:35:43.945000Z","spacegroup":194},{"id":"mp-849366","created_at":"2022-09-04T14:45:22.467876Z","structure_string":"Li2 Co6 O2 F10\n1.0\n6.025393 0.000000 0.000000\n-0.238994 6.168243 0.000000\n-0.150505 -0.255583 6.178848\nLi Co O F\n2 6 2 10\ndirect\n0.507026 0.493197 0.498496 Li\n0.994087 0.983148 0.986331 Li\n0.273368 0.094171 0.556899 Co\n0.930894 0.452653 0.758355 Co\n0.415163 0.735044 0.916052 Co\n0.555370 0.244440 0.100287 Co\n0.066716 0.570445 0.232174 Co\n0.749491 0.945791 0.434667 Co\n0.092269 0.671982 0.936843 O\n0.543114 0.171905 0.401354 O\n0.318849 0.089891 0.899521 F\n0.932218 0.100940 0.691727 F\n0.596333 0.450097 0.820963 F\n0.178738 0.413838 0.528733 F\n0.817914 0.613942 0.457847 F\n0.456290 0.803135 0.601459 F\n0.903722 0.293544 0.089100 F\n0.414048 0.543497 0.199320 F\n0.077770 0.927865 0.321722 F\n0.676620 0.900477 0.068147 F\n","nsites":20,"nelements":4,"elements":["Li","Co","O","F"],"chemical_system":"Co-F-Li-O","density":4.262378582701578,"density_atomic":0.08709147197866965,"volume":229.6436097084038,"volume_molar":6.9147307114925525,"formula_full":"Li2 Co6 O2 F10","formula_reduced":"LiCo3OF5","formula_anonymous":"ABC3D5","energy":-119.68833117,"energy_per_atom":-5.9844165584999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-103.86633117,"band_gap":2.6377,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:02.394000Z","spacegroup":1},{"id":"mp-650026","created_at":"2022-09-04T14:46:19.362659Z","structure_string":"Pr4 In8 Cl20\n1.0\n8.233561 0.000000 0.000000\n0.000000 8.896030 0.000000\n0.000000 0.000000 13.008818\nPr In Cl\n4 8 20\ndirect\n0.925411 0.750000 0.505919 Pr\n0.574589 0.750000 0.005919 Pr\n0.074589 0.250000 0.494081 Pr\n0.425411 0.250000 0.994081 Pr\n0.942379 0.008724 0.830289 In\n0.057621 0.991276 0.169711 In\n0.557621 0.491276 0.330289 In\n0.057621 0.508724 0.169711 In\n0.942379 0.491276 0.830289 In\n0.442379 0.508724 0.669711 In\n0.557621 0.008724 0.330289 In\n0.442379 0.991276 0.669711 In\n0.580616 0.750000 0.506885 Cl\n0.168169 0.955868 0.429305 Cl\n0.831831 0.044132 0.570695 Cl\n0.331831 0.544132 0.929305 Cl\n0.168169 0.544132 0.429305 Cl\n0.345735 0.250000 0.204748 Cl\n0.331831 0.955868 0.929305 Cl\n0.831831 0.455868 0.570695 Cl\n0.391796 0.750000 0.187196 Cl\n0.668169 0.044132 0.070695 Cl\n0.154265 0.250000 0.704748 Cl\n0.608204 0.250000 0.812804 Cl\n0.419384 0.250000 0.493115 Cl\n0.108204 0.750000 0.687196 Cl\n0.668169 0.455868 0.070695 Cl\n0.080616 0.250000 0.993115 Cl\n0.919384 0.750000 0.006885 Cl\n0.845735 0.750000 0.295252 Cl\n0.654265 0.750000 0.795252 Cl\n0.891796 0.250000 0.312804 Cl\n","nsites":32,"nelements":3,"elements":["Pr","In","Cl"],"chemical_system":"Cl-In-Pr","density":3.8187057083761706,"density_atomic":0.033583673138135386,"volume":952.8439568947248,"volume_molar":17.93175134604814,"formula_full":"Pr4 In8 Cl20","formula_reduced":"PrIn2Cl5","formula_anonymous":"AB2C5","energy":-140.60220344,"energy_per_atom":-4.3938188575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-128.32220344,"band_gap":2.6379,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.42e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:25.995000Z","spacegroup":62},{"id":"mp-775448","created_at":"2022-09-04T14:39:47.612973Z","structure_string":"Li8 Ti12 Ni4 O32\n1.0\n8.442835 0.000000 0.000000\n0.000000 8.442835 0.000000\n0.000000 0.000000 8.442835\nLi Ti Ni O\n8 12 4 32\ndirect\n0.126411 0.873589 0.373589 Li\n0.247322 0.747322 0.752678 Li\n0.252678 0.252678 0.252678 Li\n0.373589 0.126411 0.873589 Li\n0.626411 0.626411 0.626411 Li\n0.747322 0.752678 0.247322 Li\n0.752678 0.247322 0.747322 Li\n0.873589 0.373589 0.126411 Li\n0.116613 0.621653 0.129402 Ti\n0.121653 0.370598 0.883387 Ti\n0.129402 0.116613 0.621653 Ti\n0.370598 0.883387 0.121653 Ti\n0.378347 0.629402 0.383387 Ti\n0.383387 0.378347 0.629402 Ti\n0.616613 0.878347 0.870598 Ti\n0.621653 0.129402 0.116613 Ti\n0.629402 0.383387 0.378347 Ti\n0.870598 0.616613 0.878347 Ti\n0.878347 0.870598 0.616613 Ti\n0.883387 0.121653 0.370598 Ti\n0.002796 0.497204 0.502796 Ni\n0.497204 0.502796 0.002796 Ni\n0.502796 0.002796 0.497204 Ni\n0.997204 0.997204 0.997204 Ni\n0.108140 0.125484 0.391224 O\n0.108776 0.891860 0.625484 O\n0.110869 0.610869 0.889131 O\n0.125484 0.391224 0.108140 O\n0.126507 0.144073 0.858981 O\n0.137667 0.362333 0.637667 O\n0.141019 0.626507 0.355927 O\n0.144073 0.858981 0.126507 O\n0.355927 0.141019 0.626507 O\n0.358981 0.373493 0.855927 O\n0.362333 0.637667 0.137667 O\n0.373493 0.855927 0.358981 O\n0.374516 0.608776 0.608140 O\n0.389131 0.389131 0.389131 O\n0.391224 0.108140 0.125484 O\n0.391860 0.874516 0.891224 O\n0.608140 0.374516 0.608776 O\n0.608776 0.608140 0.374516 O\n0.610869 0.889131 0.110869 O\n0.625484 0.108776 0.891860 O\n0.626507 0.355927 0.141019 O\n0.637667 0.137667 0.362333 O\n0.641019 0.873493 0.644073 O\n0.644073 0.641019 0.873493 O\n0.855927 0.358981 0.373493 O\n0.858981 0.126507 0.144073 O\n0.862333 0.862333 0.862333 O\n0.873493 0.644073 0.641019 O\n0.874516 0.891224 0.391860 O\n0.889131 0.110869 0.610869 O\n0.891224 0.391860 0.874516 O\n0.891860 0.625484 0.108776 O\n","nsites":56,"nelements":4,"elements":["Li","Ti","Ni","O"],"chemical_system":"Li-Ni-O-Ti","density":3.7985619536291617,"density_atomic":0.09305144494646551,"volume":601.8176292933226,"volume_molar":6.471840134739087,"formula_full":"Li8 Ti12 Ni4 O32","formula_reduced":"Li2Ti3NiO8","formula_anonymous":"AB2C3D8","energy":-451.25873946,"energy_per_atom":-8.058191776071428,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-419.11073946,"band_gap":2.6379999999999995,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0006763,"is_theoretical":true,"updated_at":"2021-11-28T01:34:39.919000Z","spacegroup":198},{"id":"mp-863030","created_at":"2022-09-04T14:39:07.351017Z","structure_string":"B2 P8 S6 Br6\n1.0\n11.133402 0.000000 0.000000\n0.000000 6.732695 0.000000\n0.000000 3.010336 8.528536\nB P S Br\n2 8 6 6\ndirect\n0.750000 0.678258 0.721136 B\n0.250000 0.321742 0.278864 B\n0.352350 0.057307 0.860454 P\n0.852350 0.942693 0.139546 P\n0.647650 0.942693 0.139546 P\n0.147650 0.057307 0.860454 P\n0.750000 0.746879 0.486346 P\n0.250000 0.253121 0.513654 P\n0.750000 0.638462 0.170950 P\n0.250000 0.361538 0.829050 P\n0.750000 0.482169 0.414852 S\n0.250000 0.517831 0.585148 S\n0.398003 0.078097 0.629846 S\n0.898003 0.921903 0.370154 S\n0.601997 0.921903 0.370154 S\n0.101997 0.078097 0.629846 S\n0.750000 0.958150 0.759316 Br\n0.250000 0.041850 0.240684 Br\n0.400640 0.486178 0.202161 Br\n0.900640 0.513822 0.797839 Br\n0.599360 0.513822 0.797839 Br\n0.099360 0.486178 0.202161 Br\n","nsites":22,"nelements":4,"elements":["B","P","S","Br"],"chemical_system":"B-Br-P-S","density":2.4448472973080677,"density_atomic":0.034413699517317806,"volume":639.2802955964984,"volume_molar":17.499254205347825,"formula_full":"B2 P8 S6 Br6","formula_reduced":"BP4(SBr)3","formula_anonymous":"AB3C3D4","energy":-103.93761039,"energy_per_atom":-4.724436835909091,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-97.71561039,"band_gap":2.6382,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0018081,"is_theoretical":false,"updated_at":"2021-11-28T01:34:40.514000Z","spacegroup":11},{"id":"mp-27180","created_at":"2022-09-04T14:43:18.573837Z","structure_string":"Nd4 S4 Br4\n1.0\n7.106024 0.000000 0.000000\n0.000000 7.003779 0.000000\n0.000000 1.248101 6.992347\nNd S Br\n4 4 4\ndirect\n0.033873 0.291048 0.318659 Nd\n0.533873 0.208952 0.681341 Nd\n0.966127 0.708952 0.681341 Nd\n0.466127 0.791048 0.318659 Nd\n0.758466 0.008300 0.450660 S\n0.741534 0.508300 0.450660 S\n0.241534 0.991700 0.549340 S\n0.258466 0.491700 0.549340 S\n0.620414 0.793876 0.918789 Br\n0.879586 0.293876 0.918789 Br\n0.379586 0.206124 0.081211 Br\n0.120414 0.706124 0.081211 Br\n","nsites":12,"nelements":3,"elements":["Nd","S","Br"],"chemical_system":"Br-Nd-S","density":4.8901793153437705,"density_atomic":0.03448253375789995,"volume":348.00226933007207,"volume_molar":17.464322089209375,"formula_full":"Nd4 S4 Br4","formula_reduced":"NdSBr","formula_anonymous":"ABC","energy":-70.45835142,"energy_per_atom":-5.871529285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-66.31035142,"band_gap":2.6382,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0021952,"is_theoretical":false,"updated_at":"2021-11-28T01:36:11.159000Z","spacegroup":14},{"id":"mp-1110847","created_at":"2022-09-04T14:43:41.585178Z","structure_string":"K2 Y1 Ag1 F6\n1.0\n0.000000 4.612690 4.612690\n4.612690 0.000000 4.612690\n4.612690 4.612690 0.000000\nK Y Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.735964 0.264036 0.264036 F\n0.264036 0.264036 0.735964 F\n0.264036 0.735964 0.735964 F\n0.264036 0.735964 0.264036 F\n0.735964 0.264036 0.735964 F\n0.735964 0.735964 0.264036 F\n","nsites":10,"nelements":4,"elements":["K","Y","Ag","F"],"chemical_system":"Ag-F-K-Y","density":3.2905040661922147,"density_atomic":0.05094566072014957,"volume":196.28757108345619,"volume_molar":11.820713825030788,"formula_full":"K2 Y1 Ag1 F6","formula_reduced":"K2YAgF6","formula_anonymous":"ABC2D6","energy":-54.64147641,"energy_per_atom":-5.464147641,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-51.86947641,"band_gap":2.6382,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012902,"is_theoretical":true,"updated_at":"2021-11-28T01:36:17.162000Z","spacegroup":225},{"id":"mp-1521021","created_at":"2022-09-04T14:44:58.911904Z","structure_string":"K1 Nd1 Hf1 Zr1 O6\n1.0\n0.000000 -4.148614 -4.148614\n4.148614 0.000000 -4.148614\n4.148614 -4.148614 -0.000000\nK Nd Hf Zr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751906 0.248094 0.248094 O\n0.248094 0.751906 0.751906 O\n0.751906 0.248094 0.751906 O\n0.248094 0.751906 0.248094 O\n0.751906 0.751906 0.248094 O\n0.248094 0.248094 0.751906 O\n","nsites":10,"nelements":5,"elements":["K","Nd","Hf","Zr","O"],"chemical_system":"Hf-K-Nd-O-Zr","density":6.384434938623128,"density_atomic":0.07002625784237637,"volume":142.80357551747542,"volume_molar":8.59983232797527,"formula_full":"K1 Nd1 Hf1 Zr1 O6","formula_reduced":"KNdHfZrO6","formula_anonymous":"ABCDE6","energy":-88.60920561,"energy_per_atom":-8.860920561,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.48720561,"band_gap":2.6382000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:52.329000Z","spacegroup":216}]}