{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=10174","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=10172","results":[{"id":"mp-705744","created_at":"2022-09-04T14:43:23.174712Z","structure_string":"Fe20 Si4 O32\n1.0\n8.514111 0.000000 0.000000\n0.000000 5.988060 0.000000\n0.000000 0.045340 12.081045\nFe Si O\n20 4 32\ndirect\n0.248405 0.247252 0.752836 Fe\n0.751595 0.752748 0.247164 Fe\n0.370443 0.750317 0.374185 Fe\n0.504170 0.506991 0.124105 Fe\n0.870443 0.249683 0.125815 Fe\n0.251595 0.247252 0.252836 Fe\n0.280739 0.249470 0.501081 Fe\n0.001118 0.997821 0.624359 Fe\n0.501118 0.002179 0.875641 Fe\n0.498882 0.997821 0.124359 Fe\n0.719261 0.750530 0.498919 Fe\n0.748405 0.752748 0.747164 Fe\n0.780739 0.750530 0.998919 Fe\n0.004170 0.493009 0.375895 Fe\n0.995830 0.506991 0.624105 Fe\n0.495830 0.493009 0.875895 Fe\n0.219261 0.249470 0.001081 Fe\n0.629557 0.249683 0.625815 Fe\n0.998882 0.002179 0.375641 Fe\n0.129557 0.750317 0.874185 Fe\n0.365411 0.746313 0.634623 Si\n0.865411 0.253687 0.865377 Si\n0.634589 0.253687 0.365377 Si\n0.134589 0.746313 0.134623 Si\n0.500575 0.739453 0.244665 O\n0.471043 0.745767 0.519197 O\n0.249019 0.517269 0.130300 O\n0.739997 0.506334 0.123755 O\n0.985312 0.260367 0.755635 O\n0.478172 0.270555 0.007503 O\n0.971043 0.254233 0.980803 O\n0.514688 0.260367 0.255635 O\n0.755823 0.991744 0.621423 O\n0.256724 0.978853 0.631554 O\n0.756724 0.021147 0.868446 O\n0.255823 0.008256 0.878577 O\n0.744177 0.991744 0.121423 O\n0.243276 0.978853 0.131554 O\n0.978172 0.729445 0.492497 O\n0.485312 0.739633 0.744365 O\n0.999425 0.739453 0.744665 O\n0.521828 0.729445 0.992497 O\n0.239997 0.493666 0.376245 O\n0.749019 0.482731 0.369700 O\n0.250981 0.517269 0.630300 O\n0.760003 0.506334 0.623755 O\n0.260003 0.493666 0.876245 O\n0.750981 0.482731 0.869700 O\n0.000575 0.260547 0.255335 O\n0.528957 0.254233 0.480803 O\n0.021828 0.270555 0.507503 O\n0.499425 0.260547 0.755335 O\n0.743276 0.021147 0.368446 O\n0.244177 0.008256 0.378577 O\n0.028957 0.745767 0.019197 O\n0.014688 0.739633 0.244365 O\n","nsites":56,"nelements":3,"elements":["Fe","Si","O"],"chemical_system":"Fe-O-Si","density":4.694328631603659,"density_atomic":0.09091971670524611,"volume":615.9280080199455,"volume_molar":6.623580647004502,"formula_full":"Fe20 Si4 O32","formula_reduced":"Fe5SiO8","formula_anonymous":"AB5C8","energy":-456.69076525,"energy_per_atom":-8.155192236607144,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-389.58676525,"band_gap":1.4485,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":87.9999509,"is_theoretical":true,"updated_at":"2021-11-28T01:36:18.417000Z","spacegroup":14},{"id":"mp-24038","created_at":"2022-09-04T14:43:23.176422Z","structure_string":"K4 Cu2 H24 S4 O28\n1.0\n12.324517 0.000000 0.000000\n0.000000 6.184255 0.000000\n0.000000 2.240594 8.858481\nK Cu H S O\n4 2 24 4 28\ndirect\n0.849699 0.345847 0.375579 K\n0.650301 0.345847 0.875579 K\n0.349699 0.654153 0.124421 K\n0.150301 0.654153 0.624421 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.560784 0.673600 0.398622 H\n0.606678 0.925481 0.789600 H\n0.304600 0.995478 0.336436 H\n0.439216 0.326400 0.601378 H\n0.858237 0.684848 0.034236 H\n0.410659 0.681692 0.703431 H\n0.106678 0.074519 0.710400 H\n0.089341 0.681692 0.203431 H\n0.623903 0.084583 0.261057 H\n0.939216 0.673600 0.898622 H\n0.123903 0.915417 0.238943 H\n0.876097 0.084583 0.761057 H\n0.641763 0.684848 0.534236 H\n0.804600 0.004522 0.163564 H\n0.376097 0.915417 0.738943 H\n0.358237 0.315152 0.465764 H\n0.695400 0.004522 0.663564 H\n0.141763 0.315152 0.965764 H\n0.893322 0.925481 0.289600 H\n0.060784 0.326400 0.101378 H\n0.393322 0.074519 0.210400 H\n0.589341 0.318308 0.296569 H\n0.195400 0.995478 0.836436 H\n0.910659 0.318308 0.796569 H\n0.861790 0.723404 0.602776 S\n0.138210 0.276596 0.397224 S\n0.361790 0.276596 0.897224 S\n0.638210 0.723404 0.102776 S\n0.667064 0.950899 0.120994 O\n0.922601 0.740560 0.460250 O\n0.167064 0.049101 0.379006 O\n0.564581 0.710522 0.499294 O\n0.738980 0.588133 0.103729 O\n0.067787 0.394541 0.267646 O\n0.435419 0.289478 0.500706 O\n0.432213 0.394541 0.767646 O\n0.112363 0.838361 0.156412 O\n0.935419 0.710522 0.999294 O\n0.612363 0.161639 0.343588 O\n0.567787 0.605459 0.232354 O\n0.387637 0.838361 0.656412 O\n0.238980 0.411867 0.396271 O\n0.064581 0.289478 0.000706 O\n0.422601 0.259440 0.039750 O\n0.377644 0.958717 0.304526 O\n0.261020 0.411867 0.896271 O\n0.577399 0.740560 0.960250 O\n0.622356 0.041283 0.695474 O\n0.887637 0.161639 0.843588 O\n0.332936 0.049101 0.879006 O\n0.761020 0.588133 0.603729 O\n0.877644 0.041283 0.195474 O\n0.932213 0.605459 0.732354 O\n0.122356 0.958717 0.804526 O\n0.832936 0.950899 0.620994 O\n0.077399 0.259440 0.539750 O\n","nsites":62,"nelements":5,"elements":["K","Cu","H","S","O"],"chemical_system":"Cu-H-K-O-S","density":2.1739271775925575,"density_atomic":0.09182800187231178,"volume":675.1753140203566,"volume_molar":6.5580657721093365,"formula_full":"K4 Cu2 H24 S4 O28","formula_reduced":"K2CuH12(SO7)2","formula_anonymous":"AB2C2D12E14","energy":-345.86711157,"energy_per_atom":-5.578501799516129,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-326.63111157,"band_gap":0.3079999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0002919,"is_theoretical":false,"updated_at":"2021-11-28T01:36:17.842000Z","spacegroup":14},{"id":"mp-3977","created_at":"2022-09-04T14:43:23.193306Z","structure_string":"Cs4 B12 O20\n1.0\n6.104336 0.000000 0.000000\n0.000000 8.562200 0.000000\n0.000000 0.000000 9.939367\nCs B O\n4 12 20\ndirect\n0.509781 0.737010 0.636751 Cs\n0.009781 0.762990 0.363249 Cs\n0.490219 0.237010 0.863249 Cs\n0.990219 0.262990 0.136751 Cs\n0.937444 0.350004 0.642613 B\n0.437444 0.149996 0.357387 B\n0.062556 0.850004 0.857387 B\n0.562556 0.649996 0.142613 B\n0.971191 0.570667 0.804400 B\n0.471191 0.929333 0.195600 B\n0.740508 0.127623 0.533664 B\n0.240508 0.372377 0.466336 B\n0.259492 0.627623 0.966336 B\n0.759492 0.872377 0.033664 B\n0.028809 0.070667 0.695600 B\n0.528809 0.429333 0.304400 B\n0.841847 0.465611 0.736099 O\n0.243579 0.783151 0.937792 O\n0.256421 0.216849 0.437792 O\n0.743579 0.716849 0.062208 O\n0.446589 0.773609 0.219678 O\n0.946589 0.726391 0.780322 O\n0.553411 0.273609 0.280322 O\n0.053411 0.226391 0.719678 O\n0.628345 0.982370 0.102891 O\n0.128345 0.517630 0.897109 O\n0.371655 0.482370 0.397109 O\n0.871655 0.017630 0.602891 O\n0.158153 0.965611 0.763901 O\n0.658153 0.534389 0.236099 O\n0.095692 0.435631 0.555523 O\n0.595692 0.064369 0.444477 O\n0.904308 0.935631 0.944477 O\n0.404308 0.564369 0.055523 O\n0.756421 0.283151 0.562208 O\n0.341847 0.034389 0.263901 O\n","nsites":36,"nelements":3,"elements":["Cs","B","O"],"chemical_system":"B-Cs-O","density":3.136800319364223,"density_atomic":0.06929788429479374,"volume":519.4963795266204,"volume_molar":8.690223116165807,"formula_full":"Cs4 B12 O20","formula_reduced":"CsB3O5","formula_anonymous":"AB3C5","energy":-283.90017795,"energy_per_atom":-7.886116054166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-270.16017795,"band_gap":5.304,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.5e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.898000Z","spacegroup":19},{"id":"mp-29808","created_at":"2022-09-04T14:43:23.210963Z","structure_string":"Ca16 Ge4 N16\n1.0\n6.072144 0.000000 0.000000\n0.000000 9.305578 0.000000\n0.000000 4.989060 10.044641\nCa Ge N\n16 4 16\ndirect\n0.583547 0.654967 0.845971 Ca\n0.083547 0.345033 0.654029 Ca\n0.416453 0.345033 0.154029 Ca\n0.916453 0.654967 0.345971 Ca\n0.076260 0.453529 0.879095 Ca\n0.576260 0.546471 0.620905 Ca\n0.843237 0.145232 0.230949 Ca\n0.343237 0.854768 0.269051 Ca\n0.156763 0.854768 0.769051 Ca\n0.656763 0.145232 0.730949 Ca\n0.255598 0.078612 0.455678 Ca\n0.755598 0.921388 0.044322 Ca\n0.744402 0.921388 0.544322 Ca\n0.244402 0.078612 0.955678 Ca\n0.923740 0.546471 0.120905 Ca\n0.423740 0.453529 0.379095 Ca\n0.858816 0.269422 0.447035 Ge\n0.358816 0.730578 0.052965 Ge\n0.141184 0.730578 0.552965 Ge\n0.641184 0.269422 0.947035 Ge\n0.746892 0.411595 0.014480 N\n0.246892 0.588405 0.485520 N\n0.253108 0.588405 0.985520 N\n0.753108 0.411595 0.514480 N\n0.914599 0.663743 0.686454 N\n0.414599 0.336257 0.813546 N\n0.611454 0.197341 0.383072 N\n0.111454 0.802659 0.116928 N\n0.388546 0.802659 0.616928 N\n0.888546 0.197341 0.883072 N\n0.519581 0.095553 0.109944 N\n0.019581 0.904447 0.390056 N\n0.480419 0.904447 0.890056 N\n0.980419 0.095553 0.609944 N\n0.085401 0.336257 0.313546 N\n0.585401 0.663743 0.186454 N\n","nsites":36,"nelements":3,"elements":["Ca","Ge","N"],"chemical_system":"Ca-Ge-N","density":3.3818569756864303,"density_atomic":0.06342824065408494,"volume":567.5705273985321,"volume_molar":9.494415575614992,"formula_full":"Ca16 Ge4 N16","formula_reduced":"Ca4GeN4","formula_anonymous":"AB4C4","energy":-218.96694797,"energy_per_atom":-6.082415221388889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-213.19094797,"band_gap":1.5739,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.001711,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.157000Z","spacegroup":14},{"id":"mp-1020163","created_at":"2022-09-04T14:43:23.173693Z","structure_string":"Na12 Li8 Al4 Si8 O32\n1.0\n7.126915 -7.439853 0.000000\n7.126915 7.439853 0.000000\n0.000000 0.000000 7.153770\nNa Li Al Si O\n12 8 4 8 32\ndirect\n0.877348 0.877348 0.000000 Na\n0.377348 0.377348 0.500000 Na\n0.122652 0.122652 0.000000 Na\n0.622652 0.622652 0.500000 Na\n0.097650 0.402350 0.750000 Na\n0.402350 0.097650 0.250000 Na\n0.902350 0.597650 0.250000 Na\n0.597650 0.902350 0.750000 Na\n0.865815 0.134185 0.247891 Na\n0.134185 0.865815 0.752109 Na\n0.634185 0.365815 0.747891 Na\n0.365815 0.634185 0.252109 Na\n0.163001 0.648279 0.514120 Li\n0.648279 0.163001 0.485880 Li\n0.148279 0.663001 0.014120 Li\n0.663001 0.148279 0.985880 Li\n0.836999 0.351721 0.485880 Li\n0.351721 0.836999 0.514120 Li\n0.851721 0.336999 0.985880 Li\n0.336999 0.851721 0.014120 Li\n0.838091 0.838091 0.500000 Al\n0.338091 0.338091 0.000000 Al\n0.161909 0.161909 0.500000 Al\n0.661909 0.661909 0.000000 Al\n0.098083 0.901917 0.284692 Si\n0.901917 0.098083 0.715308 Si\n0.401917 0.598083 0.784692 Si\n0.598083 0.401917 0.215308 Si\n0.904501 0.595499 0.750000 Si\n0.595499 0.904501 0.250000 Si\n0.095499 0.404501 0.250000 Si\n0.404501 0.095499 0.750000 Si\n0.171216 0.828784 0.450116 O\n0.828784 0.171216 0.549884 O\n0.328784 0.671216 0.950116 O\n0.671216 0.328784 0.049884 O\n0.133978 0.866022 0.069215 O\n0.866022 0.133978 0.930785 O\n0.366022 0.633978 0.569215 O\n0.633978 0.366022 0.430785 O\n0.935750 0.877016 0.304762 O\n0.877016 0.935750 0.695238 O\n0.377016 0.435750 0.804762 O\n0.435750 0.377016 0.195238 O\n0.064250 0.122984 0.695238 O\n0.122984 0.064250 0.304762 O\n0.622984 0.564250 0.195238 O\n0.564250 0.622984 0.804762 O\n0.828683 0.652981 0.938967 O\n0.652981 0.828683 0.061033 O\n0.152981 0.328683 0.438967 O\n0.328683 0.152981 0.561033 O\n0.171317 0.347019 0.061033 O\n0.347019 0.171317 0.938967 O\n0.847019 0.671317 0.561033 O\n0.671317 0.847019 0.438967 O\n0.060587 0.628769 0.767176 O\n0.628769 0.060587 0.232824 O\n0.128769 0.560587 0.267176 O\n0.560587 0.128769 0.732824 O\n0.939413 0.371231 0.232824 O\n0.371231 0.939413 0.767176 O\n0.871231 0.439413 0.732824 O\n0.439413 0.871231 0.267176 O\n","nsites":64,"nelements":5,"elements":["Na","Li","Al","Si","O"],"chemical_system":"Al-Li-Na-O-Si","density":2.574092256014085,"density_atomic":0.08436242818066893,"volume":758.6315541195524,"volume_molar":7.138415631071099,"formula_full":"Na12 Li8 Al4 Si8 O32","formula_reduced":"Na3Li2Al(SiO4)2","formula_anonymous":"AB2C2D3E8","energy":-429.18740903,"energy_per_atom":-6.70605326609375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-407.20340903,"band_gap":4.051,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":6e-07,"is_theoretical":false,"updated_at":"2021-11-28T01:36:14.914000Z","spacegroup":64},{"id":"mp-1218481","created_at":"2022-09-04T14:43:23.188350Z","structure_string":"Sr3 Pr1 Mn4 O12\n1.0\n3.859968 -3.947360 0.000000\n3.859968 3.947360 0.000000\n0.000000 0.000000 7.715048\nSr Pr Mn O\n3 1 4 12\ndirect\n0.495253 0.504747 0.000000 Sr\n0.499536 0.500464 0.500000 Sr\n0.001391 0.998609 0.000000 Sr\n0.006115 0.993885 0.500000 Pr\n0.500831 0.000549 0.749959 Mn\n0.999451 0.499169 0.250041 Mn\n0.999451 0.499169 0.749959 Mn\n0.500831 0.000549 0.250041 Mn\n0.754734 0.755115 0.259911 O\n0.244885 0.245266 0.740089 O\n0.754734 0.755115 0.740089 O\n0.244885 0.245266 0.259911 O\n0.963894 0.468829 0.000000 O\n0.454345 0.967136 0.500000 O\n0.032864 0.545655 0.500000 O\n0.531171 0.036106 0.000000 O\n0.757257 0.242743 0.706899 O\n0.250557 0.749443 0.220494 O\n0.757257 0.242743 0.293101 O\n0.250557 0.749443 0.779506 O\n","nsites":20,"nelements":4,"elements":["Sr","Pr","Mn","O"],"chemical_system":"Mn-O-Pr-Sr","density":5.759976619684173,"density_atomic":0.0850689215936099,"volume":235.1034858011217,"volume_molar":7.079131423305083,"formula_full":"Sr3 Pr1 Mn4 O12","formula_reduced":"Sr3PrMn4O12","formula_anonymous":"AB3C4D12","energy":-157.98277062,"energy_per_atom":-7.899138531,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-143.06677062,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.9999079,"is_theoretical":true,"updated_at":"2021-11-28T01:36:17.304000Z","spacegroup":38},{"id":"mp-754506","created_at":"2022-09-04T14:43:23.192906Z","structure_string":"V4 Cr2 O12\n1.0\n4.552377 5.000333 0.000000\n-4.552377 5.000333 0.000000\n0.000000 1.975432 5.355382\nV Cr O\n4 2 12\ndirect\n0.799441 0.604989 0.260259 V\n0.604989 0.799441 0.760259 V\n0.395011 0.200559 0.239741 V\n0.200559 0.395011 0.739741 V\n0.916319 0.083681 0.250000 Cr\n0.083681 0.916319 0.750000 Cr\n0.968674 0.812967 0.131165 O\n0.915591 0.365252 0.287497 O\n0.812967 0.968674 0.631165 O\n0.629080 0.646756 0.057476 O\n0.634748 0.084409 0.212503 O\n0.646756 0.629080 0.557476 O\n0.353245 0.370920 0.442524 O\n0.365252 0.915591 0.787497 O\n0.370920 0.353245 0.942524 O\n0.187033 0.031326 0.368835 O\n0.084409 0.634748 0.712503 O\n0.031326 0.187033 0.868835 O\n","nsites":18,"nelements":3,"elements":["V","Cr","O"],"chemical_system":"Cr-O-V","density":3.403652165635266,"density_atomic":0.07382694662724455,"volume":243.81341532222345,"volume_molar":8.15710392359317,"formula_full":"V4 Cr2 O12","formula_reduced":"V2CrO6","formula_anonymous":"AB2C6","energy":-156.51088828,"energy_per_atom":-8.695049348888888,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-137.46888828,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9995784,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.142000Z","spacegroup":15},{"id":"mp-1177167","created_at":"2022-09-04T14:43:23.201043Z","structure_string":"Li5 Cr2 P2 C2 O14\n1.0\n5.072103 0.000000 0.000000\n-0.259551 6.431883 0.000000\n-0.644133 -0.430496 8.557623\nLi Cr P C O\n5 2 2 2 14\ndirect\n0.783689 0.482373 0.223411 Li\n0.632790 0.967967 0.257004 Li\n0.242052 0.050556 0.725169 Li\n0.226011 0.533113 0.789300 Li\n0.762585 0.246841 0.891992 Li\n0.201136 0.239030 0.343715 Cr\n0.790812 0.750433 0.665765 Cr\n0.269569 0.744895 0.423857 P\n0.715200 0.240481 0.584221 P\n0.288218 0.265234 0.035704 C\n0.722463 0.743090 0.947393 C\n0.684752 0.732992 0.090315 O\n0.039811 0.272060 0.056697 O\n0.461663 0.251368 0.155299 O\n0.217894 0.927445 0.318664 O\n0.148436 0.547668 0.335556 O\n0.807115 0.217319 0.417880 O\n0.578318 0.736281 0.456674 O\n0.412340 0.232833 0.580070 O\n0.154079 0.772625 0.587526 O\n0.826567 0.066214 0.692320 O\n0.833938 0.440477 0.679935 O\n0.526990 0.749275 0.835346 O\n0.956430 0.748115 0.890881 O\n0.372185 0.273045 0.896309 O\n","nsites":25,"nelements":5,"elements":["Li","Cr","P","C","O"],"chemical_system":"C-Cr-Li-O-P","density":2.668608692557618,"density_atomic":0.08954898314363602,"volume":279.17681611079996,"volume_molar":6.724968334191492,"formula_full":"Li5 Cr2 P2 C2 O14","formula_reduced":"Li5Cr2P2(CO7)2","formula_anonymous":"A2B2C2D5E14","energy":-187.40185686,"energy_per_atom":-7.496074274400001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-173.78585686,"band_gap":1.0114,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.0093907,"is_theoretical":true,"updated_at":"2021-11-28T01:36:18.649000Z","spacegroup":1},{"id":"mp-1099867","created_at":"2022-09-04T14:43:23.203133Z","structure_string":"K2 Na6 V4 Mo4 O24\n1.0\n5.507597 -5.517435 0.000000\n5.507597 5.517435 0.000000\n0.000000 0.000000 7.847442\nK Na V Mo O\n2 6 4 4 24\ndirect\n0.254319 0.254319 0.256628 K\n0.745681 0.745681 0.256628 K\n0.737326 0.262674 0.268586 Na\n0.737632 0.262368 0.731169 Na\n0.262471 0.262471 0.731186 Na\n0.737529 0.737529 0.731186 Na\n0.262674 0.737326 0.268586 Na\n0.262368 0.737632 0.731169 Na\n0.500000 0.000000 0.502138 V\n0.000000 0.500000 0.502138 V\n0.500000 0.500000 0.977301 V\n0.500000 0.500000 0.484692 V\n0.000000 0.000000 0.999987 Mo\n0.000000 0.000000 0.503425 Mo\n0.500000 0.000000 0.999056 Mo\n0.000000 0.500000 0.999056 Mo\n0.999738 0.246274 0.998297 O\n0.999259 0.244265 0.503638 O\n0.501914 0.247976 0.999507 O\n0.502763 0.240174 0.507315 O\n0.000262 0.753726 0.998297 O\n0.000741 0.755735 0.503638 O\n0.498086 0.752024 0.999507 O\n0.497237 0.759826 0.507315 O\n0.753726 0.000262 0.998297 O\n0.755735 0.000741 0.503638 O\n0.246274 0.999738 0.998297 O\n0.244265 0.999259 0.503638 O\n0.752024 0.498086 0.999507 O\n0.759826 0.497237 0.507315 O\n0.247976 0.501914 0.999507 O\n0.240174 0.502763 0.507315 O\n0.000000 0.000000 0.245835 O\n0.000000 0.000000 0.755677 O\n0.500000 0.000000 0.243202 O\n0.500000 0.000000 0.758235 O\n0.000000 0.500000 0.243202 O\n0.000000 0.500000 0.758235 O\n0.500000 0.500000 0.262661 O\n0.500000 0.500000 0.754992 O\n","nsites":40,"nelements":5,"elements":["K","Na","V","Mo","O"],"chemical_system":"K-Mo-Na-O-V","density":4.135032389459088,"density_atomic":0.08386920008985843,"volume":476.93312869496236,"volume_molar":7.180396085270646,"formula_full":"K2 Na6 V4 Mo4 O24","formula_reduced":"KNa3V2(MoO6)2","formula_anonymous":"AB2C2D3E12","energy":-295.51335686,"energy_per_atom":-7.3878339214999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-259.41735686,"band_gap":0.5564,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0469706,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.999000Z","spacegroup":35},{"id":"mp-1194879","created_at":"2022-09-04T14:43:23.204376Z","structure_string":"Ca2 Zr2 Si12 H8 O34\n1.0\n-0.021642 0.000000 -7.959002\n-6.688474 -7.164474 2.350462\n-6.688474 7.164474 2.350462\nCa Zr Si H O\n2 2 12 8 34\ndirect\n0.047249 0.754697 0.754697 Ca\n0.952751 0.245303 0.245303 Ca\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.337852 0.573537 0.801071 Si\n0.337852 0.801071 0.573537 Si\n0.662148 0.426463 0.198929 Si\n0.662148 0.198929 0.426463 Si\n0.730109 0.730375 0.950190 Si\n0.730109 0.950190 0.730375 Si\n0.269891 0.269625 0.049810 Si\n0.269891 0.049810 0.269625 Si\n0.302613 0.261294 0.746131 Si\n0.302613 0.746131 0.261294 Si\n0.697387 0.738706 0.253869 Si\n0.697387 0.253869 0.738706 Si\n0.828995 0.490084 0.600511 H\n0.828995 0.600511 0.490084 H\n0.171005 0.509916 0.399489 H\n0.171005 0.399489 0.509916 H\n0.281673 0.012344 0.903778 H\n0.281673 0.903778 0.012344 H\n0.718327 0.987656 0.096222 H\n0.718327 0.096222 0.987656 H\n0.500000 0.233764 0.766236 O\n0.500000 0.766236 0.233764 O\n0.538035 0.621349 0.897504 O\n0.538035 0.897504 0.621349 O\n0.461965 0.378651 0.102496 O\n0.461965 0.102496 0.378651 O\n0.890605 0.667578 0.925167 O\n0.890605 0.925167 0.667578 O\n0.109395 0.332422 0.074833 O\n0.109395 0.074833 0.332422 O\n0.184070 0.575882 0.880632 O\n0.184070 0.880632 0.575882 O\n0.815930 0.424118 0.119368 O\n0.815930 0.119368 0.424118 O\n0.307862 0.681309 0.681309 O\n0.692138 0.318691 0.318691 O\n0.728638 0.869907 0.869907 O\n0.271362 0.130093 0.130093 O\n0.755709 0.778023 0.110286 O\n0.755709 0.110286 0.778023 O\n0.244291 0.221977 0.889714 O\n0.244291 0.889714 0.221977 O\n0.313125 0.424652 0.723141 O\n0.313125 0.723141 0.424652 O\n0.686875 0.575348 0.276859 O\n0.686875 0.276859 0.575348 O\n0.162267 0.170151 0.620232 O\n0.162267 0.620232 0.170151 O\n0.837733 0.829849 0.379768 O\n0.837733 0.379768 0.829849 O\n0.859949 0.588166 0.588166 O\n0.140051 0.411834 0.411834 O\n0.266765 0.914187 0.914187 O\n0.733235 0.085813 0.085813 O\n","nsites":58,"nelements":5,"elements":["Ca","Zr","Si","H","O"],"chemical_system":"Ca-H-O-Si-Zr","density":2.5047452483465737,"density_atomic":0.07596494486251625,"volume":763.5100651355732,"volume_molar":7.927526006764121,"formula_full":"Ca2 Zr2 Si12 H8 O34","formula_reduced":"CaZrSi6H4O17","formula_anonymous":"ABC4D6E17","energy":-451.93361666,"energy_per_atom":-7.7919589079310345,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-428.57561666,"band_gap":4.8014,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9.09e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.173000Z","spacegroup":12},{"id":"mp-572822","created_at":"2022-09-04T14:43:23.220251Z","structure_string":"Ti4 O8\n1.0\n3.907301 0.000000 0.000000\n0.000000 6.167889 0.000000\n0.000000 0.550917 11.395098\nTi O\n4 8\ndirect\n0.250000 0.039315 0.254990 Ti\n0.750000 0.452863 0.900412 Ti\n0.250000 0.547137 0.099588 Ti\n0.750000 0.960685 0.745010 Ti\n0.250000 0.464336 0.935630 O\n0.250000 0.951886 0.392487 O\n0.750000 0.535664 0.064370 O\n0.750000 0.048114 0.607513 O\n0.250000 0.338002 0.216361 O\n0.750000 0.171065 0.854631 O\n0.750000 0.661998 0.783639 O\n0.250000 0.828935 0.145369 O\n","nsites":12,"nelements":2,"elements":["Ti","O"],"chemical_system":"O-Ti","density":1.931694541651923,"density_atomic":0.04369681305078641,"volume":274.6195697625147,"volume_molar":13.781647538004194,"formula_full":"Ti4 O8","formula_reduced":"TiO2","formula_anonymous":"AB2","energy":-106.87313469,"energy_per_atom":-8.9060945575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-101.37713469000002,"band_gap":1.545,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005057,"is_theoretical":true,"updated_at":"2021-11-28T01:36:18.597000Z","spacegroup":11},{"id":"mp-1210215","created_at":"2022-09-04T14:43:23.222740Z","structure_string":"Pd16 Pb16\n1.0\n5.675385 0.000000 0.000000\n-0.952959 5.604855 0.000000\n-2.254617 -2.658677 21.665502\nPd Pb\n16 16\ndirect\n0.477370 0.233848 0.292316 Pd\n0.522630 0.766152 0.707684 Pd\n0.356659 0.115838 0.542202 Pd\n0.643341 0.884162 0.457798 Pd\n0.595427 0.357414 0.044433 Pd\n0.404573 0.642586 0.955567 Pd\n0.065936 0.802374 0.293913 Pd\n0.934064 0.197626 0.706087 Pd\n0.054019 0.315921 0.456066 Pd\n0.945981 0.684079 0.543934 Pd\n0.763437 0.001204 0.208252 Pd\n0.236563 0.998796 0.791748 Pd\n0.171536 0.433965 0.205645 Pd\n0.828464 0.566035 0.794355 Pd\n0.182356 0.920312 0.041872 Pd\n0.817644 0.079688 0.958128 Pd\n0.435610 0.234219 0.679466 Pb\n0.564390 0.765781 0.320534 Pb\n0.313324 0.108676 0.927331 Pb\n0.686676 0.891324 0.072669 Pb\n0.004103 0.299841 0.322217 Pb\n0.995897 0.700159 0.677783 Pb\n0.557839 0.355329 0.429676 Pb\n0.442161 0.644671 0.570324 Pb\n0.117479 0.820596 0.427461 Pb\n0.882521 0.179404 0.572539 Pb\n0.237870 0.942114 0.177062 Pb\n0.762130 0.057886 0.822938 Pb\n0.678341 0.476010 0.180078 Pb\n0.321659 0.523990 0.819922 Pb\n0.125937 0.421453 0.069953 Pb\n0.874063 0.578547 0.930047 Pb\n","nsites":32,"nelements":2,"elements":["Pd","Pb"],"chemical_system":"Pb-Pd","density":12.090502873344278,"density_atomic":0.046432440652780765,"volume":689.1733354982185,"volume_molar":12.969683857528052,"formula_full":"Pd16 Pb16","formula_reduced":"PdPb","formula_anonymous":"AB","energy":-150.64005529,"energy_per_atom":-4.7075017278125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-150.64005529,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.17e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.890000Z","spacegroup":2}]}