{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-elements&page=10214","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-elements&page=10212","results":[{"id":"mp-1246180","created_at":"2022-09-04T14:40:12.396272Z","structure_string":"Ba6 Cr4 N8\n1.0\n7.711163 0.337921 -0.023535\n-5.529364 7.065860 0.000000\n-0.133636 -0.104576 5.778594\nBa Cr N\n6 4 8\ndirect\n0.256628 0.997311 0.058663 Ba\n0.743372 0.740683 0.441337 Ba\n0.743372 0.002689 0.941337 Ba\n0.256628 0.259317 0.558663 Ba\n0.000000 0.599325 0.750000 Ba\n0.000000 0.400675 0.250000 Ba\n0.572484 0.163085 0.560649 Cr\n0.427516 0.590600 0.939351 Cr\n0.427516 0.836915 0.439351 Cr\n0.572484 0.409400 0.060649 Cr\n0.292126 0.950776 0.533579 N\n0.707874 0.658650 0.966421 N\n0.707874 0.049224 0.466421 N\n0.292126 0.341350 0.033579 N\n0.613808 0.276234 0.850440 N\n0.386192 0.662425 0.649560 N\n0.386192 0.723766 0.149560 N\n0.613808 0.337575 0.350440 N\n","nsites":18,"nelements":3,"elements":["Ba","Cr","N"],"chemical_system":"Ba-Cr-N","density":5.834078014946073,"density_atomic":0.055280201259914785,"volume":325.61386517693995,"volume_molar":10.89384738612886,"formula_full":"Ba6 Cr4 N8","formula_reduced":"Ba3(CrN2)2","formula_anonymous":"A2B3C4","energy":-128.86846165,"energy_per_atom":-7.159358980555556,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-125.98046165,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0217247,"is_theoretical":true,"updated_at":"2021-11-28T01:34:47.669000Z","spacegroup":15},{"id":"mp-1246467","created_at":"2022-09-04T14:44:15.784545Z","structure_string":"Ba1 Cr2 N2\n1.0\n3.360015 0.000290 0.000424\n-1.679757 2.909251 -0.000383\n0.001549 -0.000032 6.960909\nBa Cr N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666545 0.333268 0.107440 Cr\n0.333455 0.666732 0.892560 Cr\n0.666872 0.333470 0.823745 N\n0.333128 0.666530 0.176255 N\n","nsites":5,"nelements":3,"elements":["Ba","Cr","N"],"chemical_system":"Ba-Cr-N","density":6.572461135519,"density_atomic":0.07347845398478119,"volume":68.04715843688814,"volume_molar":8.195791328499238,"formula_full":"Ba1 Cr2 N2","formula_reduced":"Ba(CrN)2","formula_anonymous":"AB2C2","energy":-40.09561403,"energy_per_atom":-8.019122806,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.37361403,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.6635176,"is_theoretical":true,"updated_at":"2021-11-28T01:36:29.380000Z","spacegroup":164},{"id":"mp-1029843","created_at":"2022-09-04T14:42:54.934125Z","structure_string":"Ba8 Cr4 N12\n1.0\n2.924303 -5.849999 0.000000\n2.924303 5.849999 0.000000\n0.000000 0.000000 12.946536\nBa Cr N\n8 4 12\ndirect\n0.560879 0.439121 0.640696 Ba\n0.439121 0.560879 0.359304 Ba\n0.939121 0.060879 0.140696 Ba\n0.060879 0.939121 0.859304 Ba\n0.856755 0.143245 0.581833 Ba\n0.143245 0.856755 0.418167 Ba\n0.643245 0.356755 0.081833 Ba\n0.356755 0.643245 0.918167 Ba\n0.740300 0.259700 0.831989 Cr\n0.259700 0.740300 0.168011 Cr\n0.759700 0.240300 0.331989 Cr\n0.240300 0.759700 0.668011 Cr\n0.831963 0.168037 0.940641 N\n0.168037 0.831963 0.059359 N\n0.668037 0.331963 0.440641 N\n0.331963 0.668037 0.559359 N\n0.595920 0.404080 0.867472 N\n0.404080 0.595920 0.132528 N\n0.904080 0.095920 0.367472 N\n0.095920 0.904080 0.632528 N\n0.516935 0.983065 0.750000 N\n0.983065 0.516935 0.250000 N\n0.483065 0.016935 0.250000 N\n0.016935 0.483065 0.750000 N\n","nsites":24,"nelements":3,"elements":["Ba","Cr","N"],"chemical_system":"Ba-Cr-N","density":5.528220826495236,"density_atomic":0.054181309985492865,"volume":442.9571748343855,"volume_molar":11.114793572935831,"formula_full":"Ba8 Cr4 N12","formula_reduced":"Ba2CrN3","formula_anonymous":"AB2C3","energy":-177.65371908,"energy_per_atom":-7.402238295,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-173.32171908,"band_gap":0.2728999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.6705504,"is_theoretical":true,"updated_at":"2021-11-28T01:35:57.514000Z","spacegroup":64},{"id":"mp-1029770","created_at":"2022-09-04T14:41:53.200296Z","structure_string":"Ba4 Cr4 N8\n1.0\n2.940838 -5.760995 0.000000\n2.940838 5.760995 0.000000\n0.000000 0.000000 7.823443\nBa Cr N\n4 4 8\ndirect\n0.841169 0.158831 0.559741 Ba\n0.158831 0.841169 0.440259 Ba\n0.658831 0.341169 0.059741 Ba\n0.341169 0.658831 0.940259 Ba\n0.550945 0.449055 0.635501 Cr\n0.449055 0.550945 0.364499 Cr\n0.949055 0.050945 0.135501 Cr\n0.050945 0.949055 0.864499 Cr\n0.893518 0.106482 0.910787 N\n0.106482 0.893518 0.089213 N\n0.606482 0.393518 0.410787 N\n0.393518 0.606482 0.589213 N\n0.342651 0.157349 0.750000 N\n0.157349 0.342651 0.250000 N\n0.657349 0.842651 0.250000 N\n0.842651 0.657349 0.750000 N\n","nsites":16,"nelements":3,"elements":["Ba","Cr","N"],"chemical_system":"Ba-Cr-N","density":5.445593754413674,"density_atomic":0.060356418958047026,"volume":265.0919368016415,"volume_molar":9.977630986003183,"formula_full":"Ba4 Cr4 N8","formula_reduced":"BaCrN2","formula_anonymous":"ABC2","energy":-128.75082165,"energy_per_atom":-8.046926353125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-125.86282165,"band_gap":1.3581999999999996,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.45e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:25.943000Z","spacegroup":64},{"id":"mp-12905","created_at":"2022-09-04T14:43:52.044912Z","structure_string":"Ba6 Cr2 N6\n1.0\n4.215959 -7.302255 0.000000\n4.215959 7.302255 0.000000\n0.000000 0.000000 5.499288\nBa Cr N\n6 2 6\ndirect\n0.637377 0.715584 0.750000 Ba\n0.921792 0.637377 0.250000 Ba\n0.715584 0.078208 0.250000 Ba\n0.284416 0.921792 0.750000 Ba\n0.078208 0.362623 0.750000 Ba\n0.362623 0.284416 0.250000 Ba\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.545034 0.680905 0.250000 N\n0.864129 0.545034 0.750000 N\n0.680905 0.135871 0.750000 N\n0.319095 0.864129 0.250000 N\n0.135871 0.454966 0.250000 N\n0.454966 0.319095 0.750000 N\n","nsites":14,"nelements":3,"elements":["Ba","Cr","N"],"chemical_system":"Ba-Cr-N","density":4.962921125791318,"density_atomic":0.041346447623494764,"volume":338.6022452880479,"volume_molar":14.56507416269051,"formula_full":"Ba6 Cr2 N6","formula_reduced":"Ba3CrN3","formula_anonymous":"AB3C3","energy":-93.56702119,"energy_per_atom":-6.683358656428572,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.40102119,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009303,"is_theoretical":false,"updated_at":"2021-11-28T01:36:24.060000Z","spacegroup":176},{"id":"mp-1029568","created_at":"2022-09-04T14:43:54.561313Z","structure_string":"Ba12 Cr24 N48\n1.0\n10.844176 0.000000 0.000000\n0.000000 10.844176 0.000000\n0.000000 0.000000 10.844176\nBa Cr N\n12 24 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.126691 0.873309 0.373309 Ba\n0.873309 0.373309 0.126691 Ba\n0.373309 0.126691 0.873309 Ba\n0.626691 0.626691 0.626691 Ba\n0.873309 0.126691 0.626691 Ba\n0.126691 0.626691 0.873309 Ba\n0.626691 0.873309 0.126691 Ba\n0.373309 0.373309 0.373309 Ba\n0.387980 0.691953 0.344688 Cr\n0.612020 0.191953 0.155312 Cr\n0.112020 0.308047 0.844688 Cr\n0.887980 0.808047 0.655312 Cr\n0.344688 0.387980 0.691953 Cr\n0.155312 0.612020 0.191953 Cr\n0.844688 0.112020 0.308047 Cr\n0.655312 0.887980 0.808047 Cr\n0.691953 0.344688 0.387980 Cr\n0.191953 0.155312 0.612020 Cr\n0.308047 0.844688 0.112020 Cr\n0.808047 0.655312 0.887980 Cr\n0.612020 0.308047 0.655312 Cr\n0.387980 0.808047 0.844688 Cr\n0.887980 0.691953 0.155312 Cr\n0.112020 0.191953 0.344688 Cr\n0.655312 0.612020 0.308047 Cr\n0.844688 0.387980 0.808047 Cr\n0.155312 0.887980 0.691953 Cr\n0.344688 0.112020 0.191953 Cr\n0.308047 0.655312 0.612020 Cr\n0.808047 0.844688 0.387980 Cr\n0.691953 0.155312 0.887980 Cr\n0.191953 0.344688 0.112020 Cr\n0.377610 0.831950 0.259375 N\n0.622390 0.331950 0.240625 N\n0.122390 0.168050 0.759375 N\n0.877610 0.668050 0.740625 N\n0.259375 0.377610 0.831950 N\n0.240625 0.622390 0.331950 N\n0.759375 0.122390 0.168050 N\n0.740625 0.877610 0.668050 N\n0.831950 0.259375 0.377610 N\n0.331950 0.240625 0.622390 N\n0.168050 0.759375 0.122390 N\n0.668050 0.740625 0.877610 N\n0.622390 0.168050 0.740625 N\n0.377610 0.668050 0.759375 N\n0.877610 0.831950 0.240625 N\n0.122390 0.331950 0.259375 N\n0.740625 0.622390 0.168050 N\n0.759375 0.377610 0.668050 N\n0.240625 0.877610 0.831950 N\n0.259375 0.122390 0.331950 N\n0.168050 0.740625 0.622390 N\n0.668050 0.759375 0.377610 N\n0.831950 0.240625 0.877610 N\n0.331950 0.259375 0.122390 N\n0.414233 0.725351 0.502420 N\n0.585767 0.225351 0.997580 N\n0.085767 0.274649 0.002420 N\n0.914233 0.774649 0.497580 N\n0.502420 0.414233 0.725351 N\n0.997580 0.585767 0.225351 N\n0.002420 0.085767 0.274649 N\n0.497580 0.914233 0.774649 N\n0.725351 0.502420 0.414233 N\n0.225351 0.997580 0.585767 N\n0.274649 0.002420 0.085767 N\n0.774649 0.497580 0.914233 N\n0.585767 0.274649 0.497580 N\n0.414233 0.774649 0.002420 N\n0.914233 0.725351 0.997580 N\n0.085767 0.225351 0.502420 N\n0.497580 0.585767 0.274649 N\n0.002420 0.414233 0.774649 N\n0.997580 0.914233 0.725351 N\n0.502420 0.085767 0.225351 N\n0.274649 0.497580 0.585767 N\n0.774649 0.002420 0.414233 N\n0.725351 0.997580 0.914233 N\n0.225351 0.502420 0.085767 N\n","nsites":84,"nelements":3,"elements":["Ba","Cr","N"],"chemical_system":"Ba-Cr-N","density":4.646252112156236,"density_atomic":0.0658702957660944,"volume":1275.2333813451244,"volume_molar":9.14242252894178,"formula_full":"Ba12 Cr24 N48","formula_reduced":"Ba(CrN2)2","formula_anonymous":"AB2C4","energy":-718.61629681,"energy_per_atom":-8.554955914404761,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-701.2882968100001,"band_gap":0.6511999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9588664,"is_theoretical":true,"updated_at":"2021-11-28T01:36:24.528000Z","spacegroup":205},{"id":"mp-29082","created_at":"2022-09-04T14:46:23.292731Z","structure_string":"Ba10 Cr2 N10\n1.0\n5.944621 5.335665 0.000000\n-5.944621 5.335665 0.000000\n0.000000 3.395514 8.885223\nBa Cr N\n10 2 10\ndirect\n0.388670 0.388670 0.383375 Ba\n0.611330 0.611330 0.616625 Ba\n0.664179 0.664179 0.007261 Ba\n0.335821 0.335821 0.992739 Ba\n0.925165 0.925165 0.200852 Ba\n0.074835 0.074835 0.799148 Ba\n0.563281 0.092468 0.758297 Ba\n0.907532 0.436719 0.241703 Ba\n0.436719 0.907532 0.241703 Ba\n0.092468 0.563281 0.758297 Ba\n0.757407 0.242593 0.000000 Cr\n0.242593 0.757407 0.000000 Cr\n0.651865 0.651865 0.311864 N\n0.348135 0.348135 0.688136 N\n0.716637 0.023928 0.992217 N\n0.976072 0.283363 0.007783 N\n0.283363 0.976072 0.007783 N\n0.023928 0.716637 0.992217 N\n0.386481 0.730302 0.838648 N\n0.269698 0.613519 0.161351 N\n0.613519 0.269698 0.161351 N\n0.730302 0.386481 0.838648 N\n","nsites":22,"nelements":3,"elements":["Ba","Cr","N"],"chemical_system":"Ba-Cr-N","density":4.764709983682646,"density_atomic":0.03903117514165102,"volume":563.6520017693067,"volume_molar":15.429053155956973,"formula_full":"Ba10 Cr2 N10","formula_reduced":"Ba5CrN5","formula_anonymous":"AB5C5","energy":-141.33132840000002,"energy_per_atom":-6.424151290909092,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-137.7213284,"band_gap":0.1251000000000002,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.97e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:31.504000Z","spacegroup":12},{"id":"mp-1214706","created_at":"2022-09-04T14:44:12.580972Z","structure_string":"Ba4 Cr2 F12\n1.0\n3.063332 -8.061121 0.000000\n3.063332 8.061121 0.000000\n0.000000 0.000000 6.079009\nBa Cr F\n4 2 12\ndirect\n0.154038 0.845962 0.500000 Ba\n0.845962 0.154038 0.500000 Ba\n0.345962 0.654038 0.000000 Ba\n0.654038 0.345962 0.000000 Ba\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.374763 0.625237 0.500000 F\n0.625237 0.374763 0.500000 F\n0.125237 0.874763 0.000000 F\n0.874763 0.125237 0.000000 F\n0.737134 0.737134 0.730674 F\n0.262866 0.262866 0.269326 F\n0.762866 0.762866 0.230674 F\n0.237134 0.237134 0.769326 F\n0.499088 0.999088 0.750000 F\n0.500912 0.000912 0.250000 F\n0.000912 0.500912 0.250000 F\n0.999088 0.499088 0.750000 F\n","nsites":18,"nelements":3,"elements":["Ba","Cr","F"],"chemical_system":"Ba-Cr-F","density":4.874288533457235,"density_atomic":0.05995428324452122,"volume":300.2287580786797,"volume_molar":10.044554674165536,"formula_full":"Ba4 Cr2 F12","formula_reduced":"Ba2CrF6","formula_anonymous":"AB2C6","energy":-116.09714051,"energy_per_atom":-6.449841139444445,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-106.55514051,"band_gap":2.4321,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9973115,"is_theoretical":true,"updated_at":"2021-11-28T01:36:28.101000Z","spacegroup":64},{"id":"mp-1048114","created_at":"2022-09-04T14:48:30.636299Z","structure_string":"Ba4 Cr4 F28\n1.0\n10.000995 0.000000 0.000000\n0.000000 5.522784 0.000000\n0.000000 0.779259 9.947848\nBa Cr F\n4 4 28\ndirect\n0.292144 0.743037 0.492935 Ba\n0.792144 0.256963 0.007065 Ba\n0.707856 0.256963 0.507065 Ba\n0.207856 0.743037 0.992935 Ba\n0.613222 0.813398 0.811653 Cr\n0.386778 0.186602 0.188347 Cr\n0.886778 0.813398 0.311653 Cr\n0.113222 0.186602 0.688347 Cr\n0.449665 0.908847 0.128671 F\n0.039816 0.659184 0.363130 F\n0.690803 0.536019 0.759467 F\n0.309197 0.463981 0.240533 F\n0.453085 0.106404 0.359509 F\n0.806995 0.744344 0.478111 F\n0.764187 0.992931 0.759457 F\n0.953085 0.893596 0.140491 F\n0.460184 0.659184 0.863130 F\n0.190803 0.463981 0.740533 F\n0.050335 0.908847 0.628671 F\n0.550335 0.091153 0.871329 F\n0.264187 0.007069 0.740543 F\n0.968068 0.592821 0.915409 F\n0.546915 0.893596 0.640491 F\n0.046915 0.106404 0.859509 F\n0.235813 0.007069 0.240543 F\n0.949665 0.091153 0.371329 F\n0.468068 0.407179 0.584591 F\n0.960184 0.340816 0.636870 F\n0.031932 0.407179 0.084591 F\n0.735813 0.992931 0.259457 F\n0.531932 0.592821 0.415409 F\n0.306995 0.255656 0.021889 F\n0.193005 0.255656 0.521889 F\n0.693005 0.744344 0.978111 F\n0.539816 0.340816 0.136870 F\n0.809197 0.536019 0.259467 F\n","nsites":36,"nelements":3,"elements":["Ba","Cr","F"],"chemical_system":"Ba-Cr-F","density":3.896323881230354,"density_atomic":0.06551972891178628,"volume":549.45282280501,"volume_molar":9.191339555308634,"formula_full":"Ba4 Cr4 F28","formula_reduced":"BaCrF7","formula_anonymous":"ABC7","energy":-205.87405137,"energy_per_atom":-5.718723649166666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-184.94205137,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.717677,"is_theoretical":true,"updated_at":"2021-11-28T01:39:55.898000Z","spacegroup":14},{"id":"mp-559246","created_at":"2022-09-04T14:43:11.167016Z","structure_string":"Ba1 Cr1 F6\n1.0\n3.251863 -3.754454 0.000000\n3.251863 3.754454 0.000000\n-1.082860 0.000000 4.847469\nBa Cr F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Cr\n0.731381 0.731381 0.077136 F\n0.077136 0.731381 0.731381 F\n0.922864 0.268619 0.268619 F\n0.268619 0.268619 0.922864 F\n0.268619 0.922864 0.268619 F\n0.731381 0.077136 0.731381 F\n","nsites":8,"nelements":3,"elements":["Ba","Cr","F"],"chemical_system":"Ba-Cr-F","density":4.255168879674391,"density_atomic":0.0675874284203715,"volume":118.36520765729745,"volume_molar":8.910149269985938,"formula_full":"Ba1 Cr1 F6","formula_reduced":"BaCrF6","formula_anonymous":"ABC6","energy":-49.54459818,"energy_per_atom":-6.1930747725,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-44.77359818,"band_gap":0.236,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9961091,"is_theoretical":false,"updated_at":"2021-11-28T01:36:07.950000Z","spacegroup":166},{"id":"mp-1204444","created_at":"2022-09-04T14:41:23.888385Z","structure_string":"Ba40 Cr24 F144\n1.0\n0.000000 -0.000000 -15.647337\n-10.477047 10.477047 -7.823668\n10.477047 10.477047 -7.823668\nBa Cr F\n40 24 144\ndirect\n0.018407 0.244167 0.726615 Ba\n0.489190 0.255833 0.773385 Ba\n0.245023 0.273385 0.744167 Ba\n0.762575 0.226615 0.755833 Ba\n0.981593 0.755833 0.273385 Ba\n0.510810 0.744167 0.226615 Ba\n0.754977 0.726615 0.255833 Ba\n0.237425 0.773385 0.244167 Ba\n0.490820 0.546263 0.677242 Ba\n0.214325 0.953737 0.822758 Ba\n0.668063 0.322758 0.046263 Ba\n0.537083 0.177242 0.453737 Ba\n0.509180 0.453737 0.322758 Ba\n0.785675 0.046263 0.177242 Ba\n0.331937 0.677242 0.953737 Ba\n0.462917 0.822758 0.546263 Ba\n0.008084 0.531721 0.691532 Ba\n0.731337 0.968279 0.808468 Ba\n0.199616 0.308468 0.031721 Ba\n0.039805 0.191532 0.468279 Ba\n0.991916 0.468279 0.308468 Ba\n0.268663 0.031721 0.191532 Ba\n0.800384 0.691532 0.968279 Ba\n0.960195 0.808468 0.531721 Ba\n0.725290 0.322550 0.471343 Ba\n0.019183 0.177450 0.028657 Ba\n0.696633 0.528657 0.822550 Ba\n0.547841 0.971343 0.677450 Ba\n0.274710 0.677450 0.528657 Ba\n0.980817 0.822550 0.971343 Ba\n0.303367 0.471343 0.177450 Ba\n0.452159 0.028657 0.322550 Ba\n0.214050 0.337176 0.469432 Ba\n0.520658 0.162824 0.030568 Ba\n0.183482 0.530568 0.837176 Ba\n0.051226 0.969432 0.662824 Ba\n0.785950 0.662824 0.530568 Ba\n0.479342 0.837176 0.969432 Ba\n0.816518 0.469432 0.162824 Ba\n0.948774 0.030568 0.337176 Ba\n0.780435 0.250000 0.250000 Cr\n0.530435 0.750000 0.750000 Cr\n0.219565 0.750000 0.750000 Cr\n0.469565 0.250000 0.250000 Cr\n0.006742 0.250000 0.250000 Cr\n0.756742 0.750000 0.750000 Cr\n0.993258 0.750000 0.750000 Cr\n0.243258 0.250000 0.250000 Cr\n0.405704 0.387272 0.575171 Cr\n0.868146 0.112728 0.924829 Cr\n0.480875 0.424829 0.887272 Cr\n0.292975 0.075171 0.612728 Cr\n0.594296 0.612728 0.424829 Cr\n0.131854 0.887272 0.075171 Cr\n0.519125 0.575171 0.112728 Cr\n0.707025 0.924829 0.387272 Cr\n0.853503 0.417978 0.602175 Cr\n0.373657 0.082022 0.897825 Cr\n0.955679 0.397825 0.917978 Cr\n0.771481 0.102175 0.582022 Cr\n0.146497 0.582022 0.397825 Cr\n0.626343 0.917978 0.102175 Cr\n0.044321 0.602175 0.082022 Cr\n0.228519 0.897825 0.417978 Cr\n0.118824 0.353121 0.657591 F\n0.629535 0.146879 0.842409 F\n0.276414 0.342409 0.853121 F\n0.971945 0.157591 0.646879 F\n0.881176 0.646879 0.342409 F\n0.370465 0.853121 0.157591 F\n0.723586 0.657591 0.146879 F\n0.028055 0.842409 0.353121 F\n0.687124 0.328864 0.187919 F\n0.703907 0.171136 0.312081 F\n0.375043 0.812081 0.828864 F\n0.515988 0.687919 0.671136 F\n0.312876 0.671136 0.812081 F\n0.296093 0.828864 0.687919 F\n0.624957 0.187919 0.171136 F\n0.484012 0.312081 0.328864 F\n0.706564 0.394049 0.317121 F\n0.917734 0.105951 0.182879 F\n0.523685 0.682879 0.894049 F\n0.600612 0.817121 0.605951 F\n0.293436 0.605951 0.682879 F\n0.082266 0.894049 0.817121 F\n0.476315 0.317121 0.105951 F\n0.399388 0.182879 0.394049 F\n0.856567 0.208777 0.332452 F\n0.897796 0.291223 0.167548 F\n0.689019 0.667548 0.708777 F\n0.565344 0.832452 0.791223 F\n0.143433 0.791223 0.667548 F\n0.102204 0.708777 0.832452 F\n0.310981 0.332452 0.291223 F\n0.434656 0.167548 0.208777 F\n0.930105 0.317885 0.367412 F\n0.115402 0.182115 0.132588 F\n0.797517 0.632588 0.817885 F\n0.747990 0.867412 0.682115 F\n0.069895 0.682115 0.632588 F\n0.884598 0.817885 0.867412 F\n0.202483 0.367412 0.182115 F\n0.252010 0.132588 0.317885 F\n0.006264 0.369637 0.188594 F\n0.064495 0.130363 0.311406 F\n0.694859 0.811406 0.869637 F\n0.875901 0.688594 0.630363 F\n0.993736 0.630363 0.811406 F\n0.935505 0.869637 0.688594 F\n0.305141 0.188594 0.130363 F\n0.124099 0.311406 0.369637 F\n0.375062 0.499247 0.508000 F\n0.882309 0.000753 0.992000 F\n0.383062 0.492000 0.999247 F\n0.374309 0.008000 0.500753 F\n0.624938 0.500753 0.492000 F\n0.117691 0.999247 0.008000 F\n0.616938 0.508000 0.000753 F\n0.625691 0.992000 0.499247 F\n0.442682 0.267307 0.633079 F\n0.843068 0.232693 0.866921 F\n0.575761 0.366921 0.767307 F\n0.209988 0.133079 0.732693 F\n0.557318 0.732693 0.366921 F\n0.156932 0.767307 0.133079 F\n0.424239 0.633079 0.232693 F\n0.790012 0.866921 0.267307 F\n0.267233 0.434004 0.679170 F\n0.880407 0.065996 0.820830 F\n0.446403 0.320830 0.934004 F\n0.201238 0.179170 0.565996 F\n0.732767 0.565996 0.320830 F\n0.119593 0.934004 0.179170 F\n0.553597 0.679170 0.065996 F\n0.798762 0.820830 0.434004 F\n0.542484 0.337032 0.469067 F\n0.848583 0.162968 0.030933 F\n0.511551 0.530933 0.837032 F\n0.379516 0.969067 0.662968 F\n0.457516 0.662968 0.530933 F\n0.151417 0.837032 0.969067 F\n0.488449 0.469067 0.162968 F\n0.620484 0.030933 0.337032 F\n0.345516 0.340477 0.527104 F\n0.713097 0.159523 0.972896 F\n0.372620 0.472896 0.840477 F\n0.185993 0.027104 0.659523 F\n0.654484 0.659523 0.472896 F\n0.286903 0.840477 0.027104 F\n0.627380 0.527104 0.159523 F\n0.814007 0.972896 0.340477 F\n0.481009 0.407212 0.629139 F\n0.017361 0.092788 0.870861 F\n0.610148 0.370861 0.907212 F\n0.388221 0.129139 0.592788 F\n0.518991 0.592788 0.370861 F\n0.982639 0.907212 0.129139 F\n0.389852 0.629139 0.092788 F\n0.611779 0.870861 0.407212 F\n0.878782 0.480515 0.486553 F\n0.345850 0.019485 0.013447 F\n0.865335 0.513447 0.980515 F\n0.859297 0.986553 0.519485 F\n0.121218 0.519485 0.513447 F\n0.654150 0.980515 0.986553 F\n0.134665 0.486553 0.019485 F\n0.140704 0.013447 0.480515 F\n0.825340 0.362563 0.723287 F\n0.411189 0.137437 0.776713 F\n0.048626 0.276714 0.862563 F\n0.687902 0.223286 0.637437 F\n0.174660 0.637437 0.276714 F\n0.588811 0.862563 0.223286 F\n0.951374 0.723287 0.137437 F\n0.312098 0.776713 0.362563 F\n0.704256 0.500558 0.649833 F\n0.354647 0.999442 0.850167 F\n0.854089 0.350167 0.000558 F\n0.704814 0.149833 0.499442 F\n0.295744 0.499442 0.350167 F\n0.645353 0.000558 0.149833 F\n0.145911 0.649833 0.999442 F\n0.295186 0.850167 0.500558 F\n0.004612 0.331600 0.563133 F\n0.399345 0.168400 0.936867 F\n0.067745 0.436867 0.831600 F\n0.836212 0.063133 0.668400 F\n0.995388 0.668400 0.436867 F\n0.600655 0.831600 0.063133 F\n0.932255 0.563133 0.168400 F\n0.163788 0.936867 0.331600 F\n0.827878 0.328790 0.568784 F\n0.225452 0.171210 0.931216 F\n0.896662 0.431216 0.828790 F\n0.656668 0.068784 0.671210 F\n0.172122 0.671210 0.431216 F\n0.774548 0.828790 0.068784 F\n0.103338 0.568784 0.171210 F\n0.343332 0.931216 0.328790 F\n0.880503 0.501691 0.642613 F\n0.524806 0.998309 0.857387 F\n0.023115 0.357387 0.001691 F\n0.882194 0.142613 0.498309 F\n0.119497 0.498309 0.357387 F\n0.475194 0.001691 0.142613 F\n0.976885 0.642613 0.998309 F\n0.117806 0.857387 0.501691 F\n","nsites":208,"nelements":3,"elements":["Ba","Cr","F"],"chemical_system":"Ba-Cr-F","density":4.581003265354258,"density_atomic":0.060550135426642095,"volume":3435.1698560938294,"volume_molar":9.945709811493261,"formula_full":"Ba40 Cr24 F144","formula_reduced":"Ba5Cr3F18","formula_anonymous":"A3B5C18","energy":-1351.90093061,"energy_per_atom":-6.499523704855769,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1237.39693061,"band_gap":1.4566,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":80.0000227,"is_theoretical":false,"updated_at":"2021-11-28T01:35:28.562000Z","spacegroup":88},{"id":"mp-541031","created_at":"2022-09-04T14:41:46.060541Z","structure_string":"Ba4 Cr4 F20\n1.0\n5.068282 0.000000 0.000000\n0.000000 5.821000 0.000000\n0.000000 0.000000 14.204380\nBa Cr F\n4 4 20\ndirect\n0.735299 0.661125 0.657304 Ba\n0.235299 0.838875 0.342696 Ba\n0.264701 0.161125 0.842696 Ba\n0.764701 0.338875 0.157304 Ba\n0.324090 0.148091 0.584952 Cr\n0.824090 0.351909 0.415048 Cr\n0.675910 0.648091 0.915048 Cr\n0.175910 0.851909 0.084952 Cr\n0.968499 0.607371 0.483543 F\n0.468499 0.892629 0.516457 F\n0.031501 0.107371 0.016457 F\n0.531501 0.392629 0.983543 F\n0.662308 0.564955 0.328473 F\n0.162308 0.935045 0.671527 F\n0.337692 0.064955 0.171527 F\n0.837692 0.435045 0.828473 F\n0.193906 0.403905 0.658986 F\n0.693906 0.096095 0.341014 F\n0.806094 0.903905 0.841014 F\n0.306094 0.596095 0.158986 F\n0.618518 0.149782 0.670320 F\n0.118518 0.350218 0.329680 F\n0.381482 0.649782 0.829680 F\n0.881482 0.850218 0.170320 F\n0.517542 0.366961 0.502841 F\n0.017542 0.133039 0.497159 F\n0.482458 0.866961 0.997159 F\n0.982458 0.633039 0.002841 F\n","nsites":28,"nelements":3,"elements":["Ba","Cr","F"],"chemical_system":"Ba-Cr-F","density":4.506385973030896,"density_atomic":0.06681552401351033,"volume":419.06428802890633,"volume_molar":9.013086178568775,"formula_full":"Ba4 Cr4 F20","formula_reduced":"BaCrF5","formula_anonymous":"ABC5","energy":-184.69903811,"energy_per_atom":-6.596394218214286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-167.46303811,"band_gap":3.5561000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0006623,"is_theoretical":false,"updated_at":"2021-11-28T01:35:23.649000Z","spacegroup":19}]}