{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10243","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10241","results":[{"id":"mp-756990","created_at":"2022-09-04T14:39:21.346206Z","structure_string":"Li4 Cr2 P6 O20\n1.0\n3.596761 7.126173 0.000000\n-3.596761 7.126173 0.000000\n0.000000 5.745413 7.654929\nLi Cr P O\n4 2 6 20\ndirect\n0.716545 0.742374 0.959081 Li\n0.742374 0.716545 0.459081 Li\n0.257626 0.283455 0.540919 Li\n0.283455 0.257626 0.040919 Li\n0.336297 0.663703 0.750000 Cr\n0.663703 0.336297 0.250000 Cr\n0.802817 0.433240 0.816370 P\n0.433240 0.802817 0.316370 P\n0.957235 0.042765 0.750000 P\n0.042765 0.957235 0.250000 P\n0.566760 0.197183 0.683630 P\n0.197183 0.566760 0.183630 P\n0.978736 0.807615 0.843539 O\n0.807615 0.978736 0.343539 O\n0.557080 0.982360 0.804366 O\n0.716140 0.466212 0.990034 O\n0.632696 0.594778 0.716646 O\n0.982360 0.557080 0.304366 O\n0.825297 0.182554 0.877780 O\n0.466212 0.716140 0.490034 O\n0.594778 0.632696 0.216646 O\n0.817446 0.174703 0.622220 O\n0.182554 0.825297 0.377780 O\n0.405222 0.367304 0.783354 O\n0.533788 0.283860 0.509966 O\n0.174703 0.817446 0.122220 O\n0.017640 0.442920 0.695634 O\n0.367304 0.405222 0.283354 O\n0.283860 0.533788 0.009966 O\n0.442920 0.017640 0.195634 O\n0.192385 0.021264 0.656461 O\n0.021264 0.192385 0.156461 O\n","nsites":32,"nelements":4,"elements":["Li","Cr","P","O"],"chemical_system":"Cr-Li-O-P","density":2.6980456354921043,"density_atomic":0.08154754176463155,"volume":392.4091310117076,"volume_molar":7.384821945193075,"formula_full":"Li4 Cr2 P6 O20","formula_reduced":"Li2CrP3O10","formula_anonymous":"AB2C3D10","energy":-241.95157007,"energy_per_atom":-7.5609865646875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-224.21357007,"band_gap":2.6484,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9993425,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.985000Z","spacegroup":15},{"id":"mp-1235256","created_at":"2022-09-04T14:46:41.972470Z","structure_string":"Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.228896 3.307577 -3.602365\n-5.230775 3.307631 3.598975\n0.264604 -0.005867 7.628712\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.000304 0.995900 0.992398 Ba\n0.456248 0.534909 0.758118 Li\n0.996133 0.995453 0.482677 Al\n0.501129 0.000892 0.488780 Al\n0.993181 0.492869 0.487044 Al\n0.280102 0.712411 0.863853 P\n0.714614 0.275914 0.120965 P\n0.329344 0.666291 0.341539 H\n0.675718 0.320992 0.644884 H\n0.348442 0.642397 0.095627 O\n0.630100 0.357167 0.884895 O\n0.133768 0.855918 0.757262 O\n0.857281 0.132495 0.206125 O\n0.135864 0.488904 0.774156 O\n0.504580 0.858793 0.775258 O\n0.495124 0.116609 0.210561 O\n0.875523 0.496982 0.209020 O\n0.320019 0.674300 0.463276 O\n0.687743 0.307138 0.528904 O\n0.789453 0.971405 0.583854 O\n0.023091 0.204694 0.582826 O\n0.976655 0.784103 0.391538 O\n0.209681 0.017324 0.392868 O\n","nsites":23,"nelements":6,"elements":["Ba","Li","Al","P","H","O"],"chemical_system":"Al-Ba-H-Li-O-P","density":3.153382247308039,"density_atomic":0.0851130417930053,"volume":270.2288570056742,"volume_molar":7.0754618013134,"formula_full":"Ba1 Li1 Al3 P2 H2 O14","formula_reduced":"BaLiAl3P2(HO7)2","formula_anonymous":"ABC2D2E3F14","energy":-161.66621852,"energy_per_atom":-7.028966022608696,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-152.04821852,"band_gap":2.6484,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.841000Z","spacegroup":8},{"id":"mp-1202226","created_at":"2022-09-04T14:42:09.825304Z","structure_string":"Na24 Ta8 S32\n1.0\n0.000000 13.742743 14.362802\n4.014252 0.000000 14.362802\n4.014252 13.742743 0.000000\nNa Ta S\n24 8 32\ndirect\n0.669110 0.830890 0.830890 Na\n0.419110 0.580890 0.580890 Na\n0.184557 0.315443 0.315443 Na\n0.934557 0.065443 0.065443 Na\n0.448888 0.544070 0.054775 Na\n0.952267 0.054775 0.544070 Na\n0.195225 0.297733 0.801112 Na\n0.705930 0.801112 0.297733 Na\n0.002215 0.442321 0.738655 Na\n0.816809 0.738655 0.442321 Na\n0.511345 0.433191 0.247785 Na\n0.807679 0.247785 0.433191 Na\n0.807540 0.971740 0.883103 Na\n0.337617 0.883103 0.971740 Na\n0.366897 0.912383 0.442460 Na\n0.278260 0.442460 0.912383 Na\n0.513660 0.232481 0.936705 Na\n0.317154 0.936705 0.232481 Na\n0.313295 0.932846 0.736340 Na\n0.017519 0.736340 0.932846 Na\n0.897599 0.916243 0.378763 Na\n0.807394 0.378763 0.916243 Na\n0.871237 0.442606 0.352401 Na\n0.333757 0.352401 0.442606 Na\n0.113107 0.899615 0.641318 Ta\n0.345959 0.641318 0.899615 Ta\n0.608682 0.904041 0.136893 Ta\n0.350385 0.136893 0.904041 Ta\n0.109516 0.620753 0.410595 Ta\n0.859136 0.410595 0.620753 Ta\n0.839405 0.390864 0.140484 Ta\n0.629247 0.140484 0.390864 Ta\n0.818831 0.177469 0.849636 S\n0.154064 0.849636 0.177469 S\n0.400364 0.095936 0.431169 S\n0.072531 0.431169 0.095936 S\n0.168066 0.704213 0.641219 S\n0.486502 0.641219 0.704213 S\n0.608781 0.763498 0.081934 S\n0.545787 0.081934 0.763498 S\n0.292054 0.783053 0.361900 S\n0.562993 0.361900 0.783053 S\n0.888100 0.687007 0.957946 S\n0.466947 0.957946 0.687007 S\n0.179040 0.926872 0.707266 S\n0.186821 0.707266 0.926872 S\n0.542734 0.063179 0.070960 S\n0.323128 0.070960 0.063179 S\n0.898386 0.913074 0.600783 S\n0.587757 0.600783 0.913074 S\n0.649217 0.662243 0.351614 S\n0.336926 0.351614 0.662243 S\n0.388102 0.429554 0.211730 S\n0.970614 0.211730 0.429554 S\n0.038270 0.279386 0.861898 S\n0.820446 0.861898 0.279386 S\n0.124748 0.563201 0.247683 S\n0.064369 0.247683 0.563201 S\n0.002317 0.185631 0.125252 S\n0.686799 0.125252 0.185631 S\n0.033716 0.565867 0.574891 S\n0.825526 0.574891 0.565867 S\n0.675109 0.424474 0.216284 S\n0.684133 0.216284 0.424474 S\n","nsites":64,"nelements":3,"elements":["Na","Ta","S"],"chemical_system":"Na-S-Ta","density":3.1702038277677547,"density_atomic":0.0403861772929213,"volume":1584.7006151586825,"volume_molar":14.911390885850276,"formula_full":"Na24 Ta8 S32","formula_reduced":"Na3TaS4","formula_anonymous":"AB3C4","energy":-348.16703590000003,"energy_per_atom":-5.4401099359375005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-332.0710359,"band_gap":2.6484,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:45.800000Z","spacegroup":43},{"id":"mp-1037628","created_at":"2022-09-04T14:42:48.013924Z","structure_string":"Na1 Mg30 Fe1 O32\n1.0\n8.558770 0.000000 0.000000\n0.000000 8.558770 0.000000\n0.000000 0.000000 8.477711\nNa Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253158 0.000000 0.251909 Mg\n0.253158 0.000000 0.748091 Mg\n0.746842 0.000000 0.251909 Mg\n0.746842 0.000000 0.748091 Mg\n0.250076 0.500000 0.250580 Mg\n0.250076 0.500000 0.749420 Mg\n0.749924 0.500000 0.250580 Mg\n0.749924 0.500000 0.749420 Mg\n0.000000 0.253158 0.251909 Mg\n0.000000 0.253158 0.748091 Mg\n0.500000 0.250076 0.250580 Mg\n0.500000 0.250076 0.749420 Mg\n0.000000 0.746842 0.251909 Mg\n0.000000 0.746842 0.748091 Mg\n0.500000 0.749924 0.250580 Mg\n0.500000 0.749924 0.749420 Mg\n0.249966 0.249966 0.000000 Mg\n0.249005 0.249005 0.500000 Mg\n0.750034 0.249966 0.000000 Mg\n0.750995 0.249005 0.500000 Mg\n0.249966 0.750034 0.000000 Mg\n0.249005 0.750995 0.500000 Mg\n0.750034 0.750034 0.000000 Mg\n0.750995 0.750995 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.251206 0.000000 O\n0.000000 0.261128 0.500000 O\n0.500000 0.249719 0.000000 O\n0.500000 0.251766 0.500000 O\n0.000000 0.748794 0.000000 O\n0.000000 0.738872 0.500000 O\n0.500000 0.750281 0.000000 O\n0.500000 0.748234 0.500000 O\n0.248869 0.248869 0.249540 O\n0.248869 0.248869 0.750460 O\n0.751131 0.248869 0.249540 O\n0.751131 0.248869 0.750460 O\n0.248869 0.751131 0.249540 O\n0.248869 0.751131 0.750460 O\n0.751131 0.751131 0.249540 O\n0.751131 0.751131 0.750460 O\n0.000000 0.000000 0.223882 O\n0.000000 0.000000 0.776118 O\n0.500000 0.000000 0.246811 O\n0.500000 0.000000 0.753189 O\n0.000000 0.500000 0.246811 O\n0.000000 0.500000 0.753189 O\n0.500000 0.500000 0.248780 O\n0.500000 0.500000 0.751220 O\n0.251206 0.000000 0.000000 O\n0.261128 0.000000 0.500000 O\n0.748794 0.000000 0.000000 O\n0.738872 0.000000 0.500000 O\n0.249719 0.500000 0.000000 O\n0.251766 0.500000 0.500000 O\n0.750281 0.500000 0.000000 O\n0.748234 0.500000 0.500000 O\n","nsites":64,"nelements":4,"elements":["Na","Mg","Fe","O"],"chemical_system":"Fe-Mg-Na-O","density":3.5294772047072964,"density_atomic":0.10305727501009478,"volume":621.0138973083754,"volume_molar":5.843489224230034,"formula_full":"Na1 Mg30 Fe1 O32","formula_reduced":"NaMg30FeO32","formula_anonymous":"ABC30D32","energy":-405.74486887,"energy_per_atom":-6.33976357609375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-381.50486887,"band_gap":2.6485000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.0024744,"is_theoretical":true,"updated_at":"2021-11-28T01:35:52.694000Z","spacegroup":123},{"id":"mp-1522839","created_at":"2022-09-04T14:45:22.381076Z","structure_string":"Ca1 Nd1 Hf1 Cr1 O6\n1.0\n-0.000000 -3.990405 -3.990405\n3.990405 -0.000000 -3.990405\n3.990405 -3.990405 0.000000\nCa Nd Hf Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Hf\n0.000000 -0.000000 0.000000 Cr\n0.754369 0.245631 0.245631 O\n0.245631 0.754369 0.754369 O\n0.754369 0.245631 0.754369 O\n0.245631 0.754369 0.245631 O\n0.754369 0.754369 0.245631 O\n0.245631 0.245631 0.754369 O\n","nsites":10,"nelements":5,"elements":["Ca","Nd","Hf","Cr","O"],"chemical_system":"Ca-Cr-Hf-Nd-O","density":6.674537662935457,"density_atomic":0.07868991504154599,"volume":127.08108776989137,"volume_molar":7.653001984842003,"formula_full":"Ca1 Nd1 Hf1 Cr1 O6","formula_reduced":"CaNdHfCrO6","formula_anonymous":"ABCDE6","energy":-89.12170920999999,"energy_per_atom":-8.912170921,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.00070921,"band_gap":2.6485000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.0000005,"is_theoretical":true,"updated_at":"2021-11-28T01:37:08.940000Z","spacegroup":216},{"id":"mp-559879","created_at":"2022-09-04T14:39:35.179425Z","structure_string":"P4 S8 N4 Cl24 O16\n1.0\n10.713016 0.000000 0.000000\n0.000000 10.915037 0.000000\n0.000000 0.000000 11.110047\nP S N Cl O\n4 8 4 24 16\ndirect\n0.640106 0.945708 0.750000 P\n0.140106 0.554292 0.250000 P\n0.859894 0.445708 0.750000 P\n0.359894 0.054292 0.250000 P\n0.702091 0.601783 0.377086 S\n0.702091 0.601783 0.122914 S\n0.297909 0.398217 0.622914 S\n0.202091 0.898217 0.877086 S\n0.202091 0.898217 0.622914 S\n0.797909 0.101783 0.122914 S\n0.297909 0.398217 0.877086 S\n0.797909 0.101783 0.377086 S\n0.271200 0.905955 0.750000 N\n0.728800 0.094045 0.250000 N\n0.228800 0.405955 0.750000 N\n0.771200 0.594045 0.250000 N\n0.820249 0.978403 0.750000 Cl\n0.401595 0.150457 0.392950 Cl\n0.320249 0.521597 0.250000 Cl\n0.548419 0.100477 0.750000 Cl\n0.048419 0.399523 0.250000 Cl\n0.869031 0.924502 0.405786 Cl\n0.901595 0.349543 0.607050 Cl\n0.130969 0.075498 0.594214 Cl\n0.598405 0.849543 0.607050 Cl\n0.369031 0.575498 0.594214 Cl\n0.451581 0.899523 0.250000 Cl\n0.098405 0.650457 0.392950 Cl\n0.951581 0.600477 0.750000 Cl\n0.630969 0.424502 0.094214 Cl\n0.630969 0.424502 0.405786 Cl\n0.679751 0.478403 0.750000 Cl\n0.369031 0.575498 0.905786 Cl\n0.869031 0.924502 0.094214 Cl\n0.098405 0.650457 0.107050 Cl\n0.598405 0.849543 0.892950 Cl\n0.130969 0.075498 0.905786 Cl\n0.901595 0.349543 0.892950 Cl\n0.401595 0.150457 0.107050 Cl\n0.179751 0.021597 0.250000 Cl\n0.093824 0.819313 0.883236 O\n0.702445 0.114278 0.032090 O\n0.406176 0.319313 0.616764 O\n0.593824 0.680687 0.383236 O\n0.297555 0.885722 0.967910 O\n0.202445 0.385722 0.967910 O\n0.202445 0.385722 0.532090 O\n0.702445 0.114278 0.467910 O\n0.906176 0.180687 0.383236 O\n0.906176 0.180687 0.116764 O\n0.797555 0.614278 0.032090 O\n0.797555 0.614278 0.467910 O\n0.297555 0.885722 0.532090 O\n0.406176 0.319313 0.883236 O\n0.593824 0.680687 0.116764 O\n0.093824 0.819313 0.616764 O\n","nsites":56,"nelements":5,"elements":["P","S","N","Cl","O"],"chemical_system":"Cl-N-O-P-S","density":1.9726397814153738,"density_atomic":0.04310574595448155,"volume":1299.1307483492901,"volume_molar":13.970621843220648,"formula_full":"P4 S8 N4 Cl24 O16","formula_reduced":"PS2N(Cl3O2)2","formula_anonymous":"ABC2D4E6","energy":-275.2193137,"energy_per_atom":-4.914630601785714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-248.0473137,"band_gap":2.6486,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.28e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:32.268000Z","spacegroup":62},{"id":"mp-769616","created_at":"2022-09-04T14:42:55.533380Z","structure_string":"Na8 Cr4 P4 C4 O28\n1.0\n0.146928 0.000097 5.238858\n9.015242 6.539018 0.027965\n-9.014880 6.538516 -0.027731\nNa Cr P C O\n8 4 4 4 28\ndirect\n0.238662 0.361928 0.129311 Na\n0.238897 0.861931 0.629250 Na\n0.238874 0.120743 0.888022 Na\n0.238686 0.620661 0.388005 Na\n0.760908 0.638062 0.870721 Na\n0.761026 0.138002 0.370770 Na\n0.760991 0.879284 0.111871 Na\n0.761056 0.379241 0.612047 Na\n0.786122 0.050779 0.699284 Cr\n0.213926 0.949353 0.300793 Cr\n0.786355 0.550584 0.199315 Cr\n0.213899 0.449264 0.800590 Cr\n0.716984 0.337463 0.912591 P\n0.717011 0.837437 0.412530 P\n0.283040 0.662566 0.087468 P\n0.283044 0.162578 0.587434 P\n0.724282 0.415975 0.334025 C\n0.724363 0.916032 0.833932 C\n0.275746 0.584013 0.666000 C\n0.275665 0.084013 0.165991 C\n0.308754 0.152306 0.097664 O\n0.308812 0.652279 0.597624 O\n0.691349 0.847706 0.902271 O\n0.691348 0.347680 0.402375 O\n0.949329 0.446710 0.303298 O\n0.949316 0.946797 0.803187 O\n0.050738 0.553303 0.696739 O\n0.050698 0.053269 0.196743 O\n0.534576 0.466558 0.283362 O\n0.534567 0.966644 0.783306 O\n0.465420 0.533398 0.716680 O\n0.465383 0.033387 0.216673 O\n0.149833 0.586673 0.163397 O\n0.149826 0.086733 0.663364 O\n0.850191 0.413318 0.836663 O\n0.850141 0.913294 0.336608 O\n0.420047 0.351698 0.898620 O\n0.420020 0.851639 0.398572 O\n0.579996 0.648293 0.101458 O\n0.580036 0.148390 0.601373 O\n0.797174 0.196202 0.862967 O\n0.797187 0.696176 0.362958 O\n0.797683 0.386858 0.053768 O\n0.797544 0.886970 0.553753 O\n0.202396 0.613089 0.946264 O\n0.202419 0.113088 0.446240 O\n0.202819 0.803813 0.137062 O\n0.202861 0.303821 0.637059 O\n","nsites":48,"nelements":5,"elements":["Na","Cr","P","C","O"],"chemical_system":"C-Cr-Na-O-P","density":2.7205729514153307,"density_atomic":0.07772266974913666,"volume":617.5804325163854,"volume_molar":7.748242281740321,"formula_full":"Na8 Cr4 P4 C4 O28","formula_reduced":"Na2CrPCO7","formula_anonymous":"ABCD2E7","energy":-361.37826443,"energy_per_atom":-7.528713842291666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-334.14626443,"band_gap":2.6488,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.3e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:35:56.308000Z","spacegroup":11},{"id":"mp-1193688","created_at":"2022-09-04T14:42:58.649811Z","structure_string":"Na1 H8 Rh1 N8 O12\n1.0\n0.000000 5.433390 5.433390\n5.433390 0.000000 5.433390\n5.433390 5.433390 0.000000\nNa H Rh N O\n1 8 1 8 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.804571 0.804571 0.804571 H\n0.804571 0.586286 0.804571 H\n0.586286 0.804571 0.804571 H\n0.195429 0.195429 0.195429 H\n0.195429 0.413714 0.195429 H\n0.413714 0.195429 0.195429 H\n0.804571 0.804571 0.586286 H\n0.195429 0.195429 0.413714 H\n0.000000 0.000000 0.000000 Rh\n0.192839 0.807161 0.192839 N\n0.807161 0.807161 0.192839 N\n0.807161 0.192839 0.192839 N\n0.807161 0.192839 0.807161 N\n0.192839 0.192839 0.807161 N\n0.192839 0.807161 0.807161 N\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.848906 0.650002 0.151094 O\n0.650002 0.349998 0.151094 O\n0.349998 0.848906 0.151094 O\n0.151094 0.349998 0.848906 O\n0.349998 0.650002 0.848906 O\n0.650002 0.151094 0.848906 O\n0.349998 0.151094 0.650002 O\n0.848906 0.151094 0.349998 O\n0.650002 0.848906 0.349998 O\n0.151094 0.848906 0.650002 O\n0.151094 0.650002 0.349998 O\n0.848906 0.349998 0.650002 O\n","nsites":30,"nelements":5,"elements":["Na","H","Rh","N","O"],"chemical_system":"H-N-Na-O-Rh","density":2.2671785306628407,"density_atomic":0.09351442799248573,"volume":320.8061113565345,"volume_molar":6.439798530857617,"formula_full":"Na1 H8 Rh1 N8 O12","formula_reduced":"NaH8Rh(N2O3)4","formula_anonymous":"ABC8D8E12","energy":-185.65723739,"energy_per_atom":-6.188574579666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-177.41323739,"band_gap":2.6488,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0065045,"is_theoretical":false,"updated_at":"2021-11-28T01:35:58.889000Z","spacegroup":202},{"id":"mp-1213442","created_at":"2022-09-04T14:43:37.064014Z","structure_string":"Cs2 In2 H4 Se4 O16\n1.0\n7.915047 5.022333 0.000000\n-7.915047 5.022333 0.000000\n0.000000 2.116340 6.547929\nCs In H Se O\n2 2 4 4 16\ndirect\n0.598029 0.401971 0.750000 Cs\n0.401971 0.598029 0.250000 Cs\n0.226444 0.773556 0.750000 In\n0.773556 0.226444 0.250000 In\n0.962893 0.065811 0.294583 H\n0.037107 0.934189 0.705417 H\n0.934189 0.037107 0.205417 H\n0.065811 0.962893 0.794583 H\n0.615208 0.904453 0.707019 Se\n0.384792 0.095547 0.292981 Se\n0.095547 0.384792 0.792981 Se\n0.904453 0.615208 0.207019 Se\n0.716257 0.882198 0.871247 O\n0.283743 0.117802 0.128753 O\n0.117802 0.283743 0.628753 O\n0.882198 0.716257 0.371247 O\n0.561312 0.770115 0.570406 O\n0.438688 0.229885 0.429594 O\n0.229885 0.438688 0.929594 O\n0.770115 0.561312 0.070406 O\n0.435447 0.891146 0.846482 O\n0.564553 0.108854 0.153518 O\n0.108854 0.564553 0.653518 O\n0.891146 0.435447 0.346482 O\n0.714580 0.101679 0.557466 O\n0.285420 0.898321 0.442534 O\n0.898321 0.285420 0.942534 O\n0.101679 0.714580 0.057466 O\n","nsites":28,"nelements":5,"elements":["Cs","In","H","Se","O"],"chemical_system":"Cs-H-In-O-Se","density":3.417204083126635,"density_atomic":0.053785482780652163,"volume":520.5865700637017,"volume_molar":11.196591438175766,"formula_full":"Cs2 In2 H4 Se4 O16","formula_reduced":"CsInH2(SeO4)2","formula_anonymous":"ABC2D2E8","energy":-148.24237696,"energy_per_atom":-5.294370605714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-137.25037696,"band_gap":2.6489000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015922,"is_theoretical":true,"updated_at":"2021-11-28T01:36:25.980000Z","spacegroup":15},{"id":"mp-542630","created_at":"2022-09-04T14:44:53.969198Z","structure_string":"P16 S36\n1.0\n13.657926 0.000000 0.000000\n0.000000 9.225277 0.000000\n0.000000 5.735597 12.806455\nP S\n16 36\ndirect\n0.198272 0.086509 0.527416 P\n0.698272 0.913491 0.972584 P\n0.801728 0.913491 0.472584 P\n0.301728 0.086509 0.027416 P\n0.238423 0.479181 0.491579 P\n0.738423 0.520819 0.008421 P\n0.761577 0.520819 0.508421 P\n0.261577 0.479181 0.991579 P\n0.402987 0.294489 0.388054 P\n0.902987 0.705511 0.111946 P\n0.597013 0.705511 0.611946 P\n0.097013 0.294489 0.888054 P\n0.391171 0.180813 0.656055 P\n0.891171 0.819187 0.843945 P\n0.608829 0.819187 0.343945 P\n0.108829 0.180813 0.156055 P\n0.332812 0.511845 0.364420 S\n0.832812 0.488155 0.135580 S\n0.667188 0.488155 0.635580 S\n0.167188 0.511845 0.864420 S\n0.283577 0.011561 0.666565 S\n0.783577 0.988439 0.833435 S\n0.716423 0.988439 0.333435 S\n0.216423 0.011561 0.166565 S\n0.468030 0.114385 0.781973 S\n0.968030 0.885615 0.718027 S\n0.531970 0.885615 0.218027 S\n0.031970 0.114385 0.281973 S\n0.296087 0.123209 0.401347 S\n0.796087 0.876791 0.098653 S\n0.703913 0.876791 0.598653 S\n0.203913 0.123209 0.901347 S\n0.485184 0.215141 0.528531 S\n0.985184 0.784859 0.971469 S\n0.514816 0.784859 0.471469 S\n0.014816 0.215141 0.028531 S\n0.489812 0.328723 0.273239 S\n0.989812 0.671277 0.226761 S\n0.510188 0.671277 0.726761 S\n0.010188 0.328723 0.773239 S\n0.321827 0.399225 0.630936 S\n0.821827 0.600775 0.869064 S\n0.678173 0.600775 0.369064 S\n0.178173 0.399225 0.130936 S\n0.132108 0.308197 0.502662 S\n0.632108 0.691803 0.997338 S\n0.867892 0.691803 0.497338 S\n0.367892 0.308197 0.002662 S\n0.178669 0.679318 0.469925 S\n0.678669 0.320682 0.030075 S\n0.821331 0.320682 0.530075 S\n0.321331 0.679318 0.969925 S\n","nsites":52,"nelements":2,"elements":["P","S"],"chemical_system":"P-S","density":1.6979266958706276,"density_atomic":0.03222628512712133,"volume":1613.5896456845194,"volume_molar":18.687046106135966,"formula_full":"P16 S36","formula_reduced":"P4S9","formula_anonymous":"A4B9","energy":-262.42523359,"energy_per_atom":-5.0466391075,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-244.31723359,"band_gap":2.649,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:48.071000Z","spacegroup":14},{"id":"mp-849991","created_at":"2022-09-04T14:39:49.997678Z","structure_string":"Li24 Fe12 F48\n1.0\n7.492188 0.000000 0.000000\n0.000000 8.789590 0.000000\n0.000000 8.692933 15.611924\nLi Fe F\n24 12 48\ndirect\n0.653078 0.154649 0.911319 Li\n0.234146 0.141254 0.912374 Li\n0.830518 0.821535 0.258599 Li\n0.247761 0.807748 0.269577 Li\n0.669697 0.522291 0.576821 Li\n0.256663 0.542769 0.572965 Li\n0.756663 0.457231 0.927035 Li\n0.169697 0.477709 0.923179 Li\n0.747761 0.192252 0.230423 Li\n0.330518 0.178465 0.241401 Li\n0.734146 0.858746 0.587626 Li\n0.153078 0.845351 0.588681 Li\n0.846922 0.154649 0.411319 Li\n0.265854 0.141254 0.412374 Li\n0.669482 0.821535 0.758599 Li\n0.252239 0.807748 0.769577 Li\n0.830303 0.522291 0.076821 Li\n0.243337 0.542769 0.072965 Li\n0.743337 0.457231 0.427035 Li\n0.330303 0.477709 0.423179 Li\n0.752239 0.192252 0.730423 Li\n0.169482 0.178465 0.741401 Li\n0.765854 0.858746 0.087626 Li\n0.346922 0.845351 0.088681 Li\n0.956294 0.824496 0.415473 Fe\n0.953079 0.553450 0.734718 Fe\n0.053291 0.162408 0.085607 Fe\n0.453079 0.446550 0.765282 Fe\n0.553291 0.837592 0.414393 Fe\n0.456294 0.175504 0.084527 Fe\n0.543706 0.824496 0.915473 Fe\n0.446709 0.162408 0.585607 Fe\n0.546921 0.553450 0.234718 Fe\n0.946709 0.837592 0.914393 Fe\n0.046921 0.446550 0.265282 Fe\n0.043706 0.175504 0.584527 Fe\n0.553465 0.933680 0.120309 F\n0.926594 0.921523 0.147705 F\n0.768346 0.621312 0.465581 F\n0.035371 0.738729 0.332498 F\n0.400400 0.716432 0.366568 F\n0.690298 0.328046 0.790507 F\n0.238540 0.064087 0.031033 F\n0.290247 0.396126 0.695040 F\n0.466657 0.673057 0.539159 F\n0.588809 0.275945 0.969117 F\n0.775182 0.610341 0.644742 F\n0.250958 0.046936 0.189102 F\n0.275182 0.389659 0.855258 F\n0.750958 0.953064 0.310898 F\n0.088809 0.724055 0.530883 F\n0.966657 0.326943 0.960841 F\n0.790247 0.603874 0.804960 F\n0.190298 0.671954 0.709493 F\n0.738540 0.935913 0.468967 F\n0.900400 0.283568 0.133432 F\n0.535371 0.261271 0.167502 F\n0.268346 0.378688 0.034419 F\n0.426594 0.078477 0.352295 F\n0.053465 0.066320 0.379691 F\n0.946535 0.933680 0.620309 F\n0.573406 0.921523 0.647705 F\n0.731654 0.621312 0.965581 F\n0.464629 0.738729 0.832498 F\n0.099600 0.716432 0.866568 F\n0.261460 0.064087 0.531033 F\n0.809702 0.328046 0.290507 F\n0.209753 0.396126 0.195040 F\n0.033343 0.673057 0.039159 F\n0.911191 0.275945 0.469117 F\n0.249042 0.046936 0.689102 F\n0.724818 0.610341 0.144742 F\n0.749042 0.953064 0.810898 F\n0.224818 0.389659 0.355258 F\n0.411191 0.724055 0.030883 F\n0.533343 0.326943 0.460841 F\n0.709753 0.603874 0.304960 F\n0.761460 0.935913 0.968967 F\n0.309702 0.671954 0.209493 F\n0.599600 0.283568 0.633432 F\n0.964629 0.261271 0.667502 F\n0.231654 0.378688 0.534419 F\n0.073406 0.078477 0.852295 F\n0.446535 0.066320 0.879691 F\n","nsites":84,"nelements":3,"elements":["Li","Fe","F"],"chemical_system":"F-Fe-Li","density":2.824344183348241,"density_atomic":0.08170442419990781,"volume":1028.096101558412,"volume_molar":7.370642188561921,"formula_full":"Li24 Fe12 F48","formula_reduced":"Li2FeF4","formula_anonymous":"AB2C4","energy":-476.49966591,"energy_per_atom":-5.672615070357143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-427.25166591,"band_gap":2.6491,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":48.0044488,"is_theoretical":true,"updated_at":"2021-11-28T01:34:35.257000Z","spacegroup":14},{"id":"mp-505679","created_at":"2022-09-04T14:47:04.960453Z","structure_string":"Hf4 V8 O28\n1.0\n8.988620 0.000000 0.000000\n0.000000 8.988620 0.000000\n0.000000 0.000000 8.988620\nHf V O\n4 8 28\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.384975 0.115025 0.884975 V\n0.115025 0.884975 0.384975 V\n0.884975 0.384975 0.115025 V\n0.615025 0.615025 0.615025 V\n0.615025 0.884975 0.115025 V\n0.884975 0.115025 0.615025 V\n0.115025 0.615025 0.884975 V\n0.384975 0.384975 0.384975 V\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.936571 0.202333 0.090698 O\n0.436571 0.297667 0.909302 O\n0.063429 0.702333 0.409302 O\n0.297667 0.909302 0.436571 O\n0.409302 0.063429 0.702333 O\n0.909302 0.436571 0.297667 O\n0.202333 0.090698 0.936571 O\n0.090698 0.936571 0.202333 O\n0.436571 0.202333 0.409302 O\n0.409302 0.436571 0.202333 O\n0.202333 0.409302 0.436571 O\n0.297667 0.590698 0.936571 O\n0.909302 0.063429 0.797667 O\n0.797667 0.909302 0.063429 O\n0.090698 0.563429 0.702333 O\n0.590698 0.936571 0.297667 O\n0.702333 0.090698 0.563429 O\n0.936571 0.297667 0.590698 O\n0.563429 0.702333 0.090698 O\n0.063429 0.797667 0.909302 O\n0.563429 0.797667 0.590698 O\n0.590698 0.563429 0.797667 O\n0.797667 0.590698 0.563429 O\n0.702333 0.409302 0.063429 O\n","nsites":40,"nelements":3,"elements":["Hf","V","O"],"chemical_system":"Hf-O-V","density":3.5885953735649685,"density_atomic":0.05507835097429087,"volume":726.2381551450397,"volume_molar":10.933770988915368,"formula_full":"Hf4 V8 O28","formula_reduced":"HfV2O7","formula_anonymous":"AB2C7","energy":-366.49713391,"energy_per_atom":-9.16242834775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-333.66113391,"band_gap":2.6491,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006978,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.992000Z","spacegroup":205}]}