125045'5,10,15,20,25,30,35,40,45,50,55,60,65,70''-49.14979355,-58.09767342,-57.94371362,-57.9709933,-57.98579787,-57.97900949,-57.97789628,-57.97943244,-57.97914047,-57.9790209,-57.97912134,-57.97907459,-57.9791325,-57.9790672''500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200,1250,1300,1350,1400,1450,1500''-58.09375949,-58.09767343,-58.10537214,-58.1109877,-58.1159816,-58.11984843,-58.12288564,-58.12363562,-58.12373156,-58.12392421,-58.12410032,-58.12461136,-58.12519883,-58.12560214,-58.12609107,-58.12637723,-58.12665959,-58.12674798,-58.12676043,-58.12677319,-58.12678724'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-13929_PBEBO'https://www.materialsproject.org/materials/mp-13929''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-13929_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"29.615365777179868,29.615701088470107,29.615781846006165,29.61610356495339,29.616573204139844,29.616710956701098,42.37747432196073,42.37779474661013,42.37897510326537,52.548250108229894,52.54843640421762,52.54914621375846,52.549747017177516,52.549897828501045,52.54991426502965,52.55013603771282,52.55025442143821,52.550511673774736,52.55069124718534,52.550762208288155,52.55138870817951,61.481028424164,61.48178276784036,61.48196444694617,61.482688214952276,61.483744761607646,61.48405466424393,69.7077026362586,69.7078085238272,69.70816315915968,69.70828156438357,69.70886881142398,69.70918703787709,69.70932933085939,69.70975016792508,69.70996549804471,69.70997801587765,69.71134399290777,69.71144660334286,85.09609327142415,107.84473526804534,163.65855730849498,163.6625626711734,163.6635064147394,163.66718737377056,163.66751295805085""3.016409263664719,3.0163758754229275,3.016367834197083,3.016335800293283,3.0162890390753954,3.016275323559199,2.132905164121974,2.1328897789067733,2.1328331060460166,1.7415376276555206,1.741531892485743,1.741510041205237,1.741491546127227,1.7414869036343064,1.741486397662919,1.7414795707893844,1.741475926583711,1.7414680076452094,1.7414624799267984,1.7414602955775431,1.7414410107075287,1.5082046318323594,1.5081879377114638,1.5081839170985416,1.5081679001466415,1.5081445195376977,1.5081376617795994,1.3489765536350933,1.3489747637332317,1.3489687690928895,1.3489667676242283,1.3489568411733817,1.3489514621514451,1.3489490569724352,1.3489419436237213,1.3489383039655647,1.3489380923812717,1.3489150042730633,1.3489132699637674,1.1400630244559293,0.953849390646561,0.7788258720728709,0.7788219639305901,0.7788210432383142,0.7788174527137178,0.7788171351687259""5.477315727655693,5.477156881219938,5.477118624978096,5.476966224549104,5.476743763081646,5.476678513833096,3.0720914567416284,3.072022729492334,3.0717695736879107,1.115078126681223,1.1150665894529959,1.1150226326840231,1.1149854281518687,1.1149760894694252,1.1149750716770126,1.1149613390582793,1.1149540085853429,1.1149380794044688,1.1149269603144059,1.1149225664797697,1.1148837752607483,0.972220731962675,0.9721835923803309,0.9721746478235362,0.9721390158644233,0.9720870039967179,0.972071748770518,0.5020050336721906,0.5020028685008997,0.5019956170851183,0.5019931960270457,0.5019811887262888,0.5019746822133456,0.5019717729088223,0.5019631686815897,0.501958766236299,0.5019585103100657,0.5019305842093857,0.501928486534514,0.5999779288304857,0.5754505836612753,0.8953660117069303,0.8955871823411548,0.8956393103217729,1.7916853734744806,0.8958606799740635"JVASP-21962"OPT-Bandst,JVASP-21962.zip,https://ndownloader.figshare.com/files/23841038;DFT-SCF,JVASP-21962.zip,https://ndownloader.figshare.com/files/23284883;""JVASP-21962"Ba2SmReO6"Ba2SmReO6"O,Ba,Sm,Re"O,Ba,Sm,Re"4OptB88vdW"OptB88vdW"-2.81553-5.80255225m-3mFm-3mcubic8.538.538.5390.090.090.06.036.036.0360.060.060.010407.565"n;a""O,1.562,3.478,0.000,0.0,5.040;O,1.566,3.455,0.000,0.0,5.021;O,1.566,3.455,0.000,0.0,5.021;O,1.561,3.471,0.000,0.0,5.032;O,1.562,3.478,0.000,0.0,5.040;O,1.561,3.471,0.000,0.0,5.032;Ba,2.012,5.640,0.249,0.0,7.901;Ba,2.012,5.640,0.249,0.0,7.901;Sm,2.147,6.031,1.014,0.0,9.192;Re,0.450,6.549,4.204,0.0,11.203"155.2430.809"320\n17.06296 0.0 0.0 0.0 17.06296 0.0 0.0 0.0 17.06296\nO -7.2518 -0.6954 1.2797\nO -7.2518 -0.6954 9.8112\nO -7.2518 7.8361 1.2797\nO -7.2518 7.8361 9.8112\nO 1.2797 -0.6954 1.2797\nO 1.2797 -0.6954 9.8112\nO 1.2797 7.8361 1.2797\nO 1.2797 7.8361 9.8112\nO -7.2518 -2.986 7.5206\nO -7.2518 -2.986 16.0521\nO -7.2518 5.5455 7.5206\nO -7.2518 5.5455 16.0521\nO 1.2797 -2.986 7.5206\nO 1.2797 -2.986 16.0521\nO 1.2797 5.5455 7.5206\nO 1.2797 5.5455 16.0521\nO -7.2518 -2.986 3.5704\nO -7.2518 -2.986 12.1018\nO -7.2518 5.5455 3.5704\nO -7.2518 5.5455 12.1018\nO 1.2797 -2.986 3.5704\nO 1.2797 -2.986 12.1018\nO 1.2797 5.5455 3.5704\nO 1.2797 5.5455 12.1018\nO -1.0109 -2.986 1.2797\nO -1.0109 -2.986 9.8112\nO -1.0109 5.5455 1.2797\nO -1.0109 5.5455 9.8112\nO 7.5206 -2.986 1.2797\nO 7.5206 -2.986 9.8112\nO 7.5206 5.5455 1.2797\nO 7.5206 5.5455 9.8112\nO -7.2518 -5.2766 1.2797\nO -7.2518 -5.2766 9.8112\nO -7.2518 3.2548 1.2797\nO -7.2518 3.2548 9.8112\nO 1.2797 -5.2766 1.2797\nO 1.2797 -5.2766 9.8112\nO 1.2797 3.2548 1.2797\nO 1.2797 3.2548 9.8112\nO -0.6954 -7.2518 1.2797\nO -0.6954 -7.2518 9.8112\nO -0.6954 1.2797 1.2797\nO -0.6954 1.2797 9.8112\nO 7.8361 -7.2518 1.2797\nO 7.8361 -7.2518 9.8112\nO 7.8361 1.2797 1.2797\nO 7.8361 1.2797 9.8112\nBa -0.8531 -0.8531 3.4126\nBa -0.8531 -0.8531 11.9441\nBa -0.8531 7.6783 3.4126\nBa -0.8531 7.6783 11.9441\nBa 7.6783 -0.8531 3.4126\nBa 7.6783 -0.8531 11.9441\nBa 7.6783 7.6783 3.4126\nBa 7.6783 7.6783 11.9441\nBa -0.8531 -0.8531 7.6783\nBa -0.8531 -0.8531 16.2098\nBa -0.8531 7.6783 7.6783\nBa -0.8531 7.6783 16.2098\nBa 7.6783 -0.8531 7.6783\nBa 7.6783 -0.8531 16.2098\nBa 7.6783 7.6783 7.6783\nBa 7.6783 7.6783 16.2098\nSm -7.2518 -2.986 1.2797\nSm -7.2518 -2.986 9.8112\nSm -7.2518 5.5455 1.2797\nSm -7.2518 5.5455 9.8112\nSm 1.2797 -2.986 1.2797\nSm 1.2797 -2.986 9.8112\nSm 1.2797 5.5455 1.2797\nSm 1.2797 5.5455 9.8112\nRe -7.2518 -7.2518 1.2797\nRe -7.2518 -7.2518 9.8112\nRe -7.2518 1.2797 1.2797\nRe -7.2518 1.2797 9.8112\nRe 1.2797 -7.2518 1.2797\nRe 1.2797 -7.2518 9.8112\nRe 1.2797 1.2797 1.2797\nRe 1.2797 1.2797 9.8112\nO -7.2518 -4.9611 5.5455\nO -7.2518 -4.9611 14.0769\nO -7.2518 3.5704 5.5455\nO -7.2518 3.5704 14.0769\nO 1.2797 -4.9611 5.5455\nO 1.2797 -4.9611 14.0769\nO 1.2797 3.5704 5.5455\nO 1.2797 3.5704 14.0769\nO -7.2518 -7.2518 3.2548\nO -7.2518 -7.2518 11.7863\nO -7.2518 1.2797 3.2548\nO -7.2518 1.2797 11.7863\nO 1.2797 -7.2518 3.2548\nO 1.2797 -7.2518 11.7863\nO 1.2797 1.2797 3.2548\nO 1.2797 1.2797 11.7863\nO -7.2518 -7.2518 7.8361\nO -7.2518 -7.2518 16.3676\nO -7.2518 1.2797 7.8361\nO -7.2518 1.2797 16.3676\nO 1.2797 -7.2518 7.8361\nO 1.2797 -7.2518 16.3676\nO 1.2797 1.2797 7.8361\nO 1.2797 1.2797 16.3676\nO -1.0109 -7.2518 5.5455\nO -1.0109 -7.2518 14.0769\nO -1.0109 1.2797 5.5455\nO -1.0109 1.2797 14.0769\nO 7.5206 -7.2518 5.5455\nO 7.5206 -7.2518 14.0769\nO 7.5206 1.2797 5.5455\nO 7.5206 1.2797 14.0769\nO -7.2518 -1.0109 5.5455\nO -7.2518 -1.0109 14.0769\nO -7.2518 7.5206 5.5455\nO -7.2518 7.5206 14.0769\nO 1.2797 -1.0109 5.5455\nO 1.2797 -1.0109 14.0769\nO 1.2797 7.5206 5.5455\nO 1.2797 7.5206 14.0769\nO -0.6954 -2.986 5.5455\nO -0.6954 -2.986 14.0769\nO -0.6954 5.5455 5.5455\nO -0.6954 5.5455 14.0769\nO 7.8361 -2.986 5.5455\nO 7.8361 -2.986 14.0769\nO 7.8361 5.5455 5.5455\nO 7.8361 5.5455 14.0769\nBa -0.8531 -5.1189 7.6783\nBa -0.8531 -5.1189 16.2098\nBa -0.8531 3.4126 7.6783\nBa -0.8531 3.4126 16.2098\nBa 7.6783 -5.1189 7.6783\nBa 7.6783 -5.1189 16.2098\nBa 7.6783 3.4126 7.6783\nBa 7.6783 3.4126 16.2098\nBa -0.8531 -5.1189 3.4126\nBa -0.8531 -5.1189 11.9441\nBa -0.8531 3.4126 3.4126\nBa -0.8531 3.4126 11.9441\nBa 7.6783 -5.1189 3.4126\nBa 7.6783 -5.1189 11.9441\nBa 7.6783 3.4126 3.4126\nBa 7.6783 3.4126 11.9441\nSm -7.2518 -7.2518 5.5455\nSm -7.2518 -7.2518 14.0769\nSm -7.2518 1.2797 5.5455\nSm -7.2518 1.2797 14.0769\nSm 1.2797 -7.2518 5.5455\nSm 1.2797 -7.2518 14.0769\nSm 1.2797 1.2797 5.5455\nSm 1.2797 1.2797 14.0769\nRe -7.2518 -2.986 5.5455\nRe -7.2518 -2.986 14.0769\nRe -7.2518 5.5455 5.5455\nRe -7.2518 5.5455 14.0769\nRe 1.2797 -2.986 5.5455\nRe 1.2797 -2.986 14.0769\nRe 1.2797 5.5455 5.5455\nRe 1.2797 5.5455 14.0769\nO -2.986 -0.6954 5.5455\nO -2.986 -0.6954 14.0769\nO -2.986 7.8361 5.5455\nO -2.986 7.8361 14.0769\nO 5.5455 -0.6954 5.5455\nO 5.5455 -0.6954 14.0769\nO 5.5455 7.8361 5.5455\nO 5.5455 7.8361 14.0769\nO -2.986 -2.986 3.2548\nO -2.986 -2.986 11.7863\nO -2.986 5.5455 3.2548\nO -2.986 5.5455 11.7863\nO 5.5455 -2.986 3.2548\nO 5.5455 -2.986 11.7863\nO 5.5455 5.5455 3.2548\nO 5.5455 5.5455 11.7863\nO -2.986 -2.986 7.8361\nO -2.986 -2.986 16.3676\nO -2.986 5.5455 7.8361\nO -2.986 5.5455 16.3676\nO 5.5455 -2.986 7.8361\nO 5.5455 -2.986 16.3676\nO 5.5455 5.5455 7.8361\nO 5.5455 5.5455 16.3676\nO -5.2766 -2.986 5.5455\nO -5.2766 -2.986 14.0769\nO -5.2766 5.5455 5.5455\nO -5.2766 5.5455 14.0769\nO 3.2548 -2.986 5.5455\nO 3.2548 -2.986 14.0769\nO 3.2548 5.5455 5.5455\nO 3.2548 5.5455 14.0769\nO -2.986 -5.2766 5.5455\nO -2.986 -5.2766 14.0769\nO -2.986 3.2548 5.5455\nO -2.986 3.2548 14.0769\nO 5.5455 -5.2766 5.5455\nO 5.5455 -5.2766 14.0769\nO 5.5455 3.2548 5.5455\nO 5.5455 3.2548 14.0769\nO -4.9611 -7.2518 5.5455\nO -4.9611 -7.2518 14.0769\nO -4.9611 1.2797 5.5455\nO -4.9611 1.2797 14.0769\nO 3.5704 -7.2518 5.5455\nO 3.5704 -7.2518 14.0769\nO 3.5704 1.2797 5.5455\nO 3.5704 1.2797 14.0769\nBa -5.1189 -0.8531 7.6783\nBa -5.1189 -0.8531 16.2098\nBa -5.1189 7.6783 7.6783\nBa -5.1189 7.6783 16.2098\nBa 3.4126 -0.8531 7.6783\nBa 3.4126 -0.8531 16.2098\nBa 3.4126 7.6783 7.6783\nBa 3.4126 7.6783 16.2098\nBa -5.1189 -0.8531 3.4126\nBa -5.1189 -0.8531 11.9441\nBa -5.1189 7.6783 3.4126\nBa -5.1189 7.6783 11.9441\nBa 3.4126 -0.8531 3.4126\nBa 3.4126 -0.8531 11.9441\nBa 3.4126 7.6783 3.4126\nBa 3.4126 7.6783 11.9441\nSm -2.986 -2.986 5.5455\nSm -2.986 -2.986 14.0769\nSm -2.986 5.5455 5.5455\nSm -2.986 5.5455 14.0769\nSm 5.5455 -2.986 5.5455\nSm 5.5455 -2.986 14.0769\nSm 5.5455 5.5455 5.5455\nSm 5.5455 5.5455 14.0769\nRe -2.986 -7.2518 5.5455\nRe -2.986 -7.2518 14.0769\nRe -2.986 1.2797 5.5455\nRe -2.986 1.2797 14.0769\nRe 5.5455 -7.2518 5.5455\nRe 5.5455 -7.2518 14.0769\nRe 5.5455 1.2797 5.5455\nRe 5.5455 1.2797 14.0769\nO -2.986 -4.9611 1.2797\nO -2.986 -4.9611 9.8112\nO -2.986 3.5704 1.2797\nO -2.986 3.5704 9.8112\nO 5.5455 -4.9611 1.2797\nO 5.5455 -4.9611 9.8112\nO 5.5455 3.5704 1.2797\nO 5.5455 3.5704 9.8112\nO -2.986 -7.2518 7.5206\nO -2.986 -7.2518 16.0521\nO -2.986 1.2797 7.5206\nO -2.986 1.2797 16.0521\nO 5.5455 -7.2518 7.5206\nO 5.5455 -7.2518 16.0521\nO 5.5455 1.2797 7.5206\nO 5.5455 1.2797 16.0521\nO -2.986 -7.2518 3.5704\nO -2.986 -7.2518 12.1018\nO -2.986 1.2797 3.5704\nO -2.986 1.2797 12.1018\nO 5.5455 -7.2518 3.5704\nO 5.5455 -7.2518 12.1018\nO 5.5455 1.2797 3.5704\nO 5.5455 1.2797 12.1018\nO -5.2766 -7.2518 1.2797\nO -5.2766 -7.2518 9.8112\nO -5.2766 1.2797 1.2797\nO -5.2766 1.2797 9.8112\nO 3.2548 -7.2518 1.2797\nO 3.2548 -7.2518 9.8112\nO 3.2548 1.2797 1.2797\nO 3.2548 1.2797 9.8112\nO -2.986 -1.0109 1.2797\nO -2.986 -1.0109 9.8112\nO -2.986 7.5206 1.2797\nO -2.986 7.5206 9.8112\nO 5.5455 -1.0109 1.2797\nO 5.5455 -1.0109 9.8112\nO 5.5455 7.5206 1.2797\nO 5.5455 7.5206 9.8112\nO -4.9611 -2.986 1.2797\nO -4.9611 -2.986 9.8112\nO -4.9611 5.5455 1.2797\nO -4.9611 5.5455 9.8112\nO 3.5704 -2.986 1.2797\nO 3.5704 -2.986 9.8112\nO 3.5704 5.5455 1.2797\nO 3.5704 5.5455 9.8112\nBa -5.1189 -5.1189 3.4126\nBa -5.1189 -5.1189 11.9441\nBa -5.1189 3.4126 3.4126\nBa -5.1189 3.4126 11.9441\nBa 3.4126 -5.1189 3.4126\nBa 3.4126 -5.1189 11.9441\nBa 3.4126 3.4126 3.4126\nBa 3.4126 3.4126 11.9441\nBa -5.1189 -5.1189 7.6783\nBa -5.1189 -5.1189 16.2098\nBa -5.1189 3.4126 7.6783\nBa -5.1189 3.4126 16.2098\nBa 3.4126 -5.1189 7.6783\nBa 3.4126 -5.1189 16.2098\nBa 3.4126 3.4126 7.6783\nBa 3.4126 3.4126 16.2098\nSm -2.986 -7.2518 1.2797\nSm -2.986 -7.2518 9.8112\nSm -2.986 1.2797 1.2797\nSm -2.986 1.2797 9.8112\nSm 5.5455 -7.2518 1.2797\nSm 5.5455 -7.2518 9.8112\nSm 5.5455 1.2797 1.2797\nSm 5.5455 1.2797 9.8112\nRe -2.986 -2.986 1.2797\nRe -2.986 -2.986 9.8112\nRe -2.986 5.5455 1.2797\nRe -2.986 5.5455 9.8112\nRe 5.5455 -2.986 1.2797\nRe 5.5455 -2.986 9.8112\nRe 5.5455 5.5455 1.2797\nRe 5.5455 5.5455 9.8112\n""O92Ba64Sm32Re32\n1.0\n17.06296 0.0 0.0\n0.0 17.06296 0.0\n0.0 0.0 17.06296\nBa Sm Re O\n64 32 32 192\nCartesian\n6.39861 14.93009 14.93009\n2.13287 14.93009 2.13287\n2.13287 14.93009 10.66435\n10.66435 6.39861 2.13287\n10.66435 6.39861 10.66435\n10.66435 14.93009 2.13287\n14.93009 14.93009 14.93009\n14.93009 14.93009 6.39861\n14.93009 6.39861 14.93009\n14.93009 6.39861 6.39861\n2.13287 6.39861 10.66435\n6.39861 2.13287 14.93009\n6.39861 6.39861 14.93009\n6.39861 6.39861 6.39861\n14.93009 14.93009 10.66435\n14.93009 14.93009 2.13287\n14.93009 6.39861 10.66435\n14.93009 6.39861 2.13287\n6.39861 14.93009 10.66435\n6.39861 14.93009 2.13287\n6.39861 6.39861 10.66435\n6.39861 14.93009 6.39861\n6.39861 6.39861 2.13287\n2.13287 6.39861 2.13287\n10.66435 14.93009 6.39861\n6.39861 10.66435 6.39861\n6.39861 10.66435 14.93009\n14.93009 2.13287 6.39861\n14.93009 2.13287 14.93009\n14.93009 10.66435 6.39861\n14.93009 10.66435 14.93009\n6.39861 2.13287 2.13287\n6.39861 2.13287 10.66435\n6.39861 10.66435 2.13287\n10.66435 14.93009 14.93009\n6.39861 10.66435 10.66435\n14.93009 2.13287 10.66435\n14.93009 10.66435 2.13287\n14.93009 10.66435 10.66435\n2.13287 6.39861 6.39861\n2.13287 6.39861 14.93009\n2.13287 14.93009 6.39861\n2.13287 14.93009 14.93009\n10.66435 6.39861 6.39861\n10.66435 6.39861 14.93009\n14.93009 2.13287 2.13287\n10.66435 14.93009 10.66435\n6.39861 2.13287 6.39861\n10.66435 2.13287 6.39861\n10.66435 10.66435 10.66435\n10.66435 10.66435 2.13287\n10.66435 2.13287 10.66435\n10.66435 2.13287 2.13287\n2.13287 10.66435 10.66435\n2.13287 10.66435 2.13287\n2.13287 2.13287 10.66435\n2.13287 10.66435 6.39861\n2.13287 10.66435 14.93009\n10.66435 2.13287 14.93009\n10.66435 10.66435 6.39861\n10.66435 10.66435 14.93009\n2.13287 2.13287 6.39861\n2.13287 2.13287 2.13287\n2.13287 2.13287 14.93009\n8.53148 0.0 4.26574\n12.79722 8.53148 8.53148\n12.79722 8.53148 0.0\n12.79722 0.0 8.53148\n12.79722 0.0 0.0\n4.26574 8.53148 8.53148\n4.26574 8.53148 0.0\n8.53148 0.0 12.79722\n4.26574 0.0 8.53148\n0.0 0.0 4.26574\n4.26574 4.26574 4.26574\n0.0 0.0 12.79722\n0.0 8.53148 4.26574\n0.0 8.53148 12.79722\n8.53148 8.53148 12.79722\n4.26574 0.0 0.0\n8.53148 8.53148 4.26574\n4.26574 4.26574 12.79722\n8.53148 12.79722 0.0\n8.53148 4.26574 8.53148\n8.53148 4.26574 0.0\n0.0 12.79722 8.53148\n0.0 12.79722 0.0\n8.53148 12.79722 8.53148\n12.79722 12.79722 4.26574\n12.79722 4.26574 12.79722\n12.79722 4.26574 4.26574\n0.0 4.26574 0.0\n12.79722 12.79722 12.79722\n4.26574 12.79722 4.26574\n4.26574 12.79722 12.79722\n0.0 4.26574 8.53148\n4.26574 4.26574 0.0\n4.26574 12.79722 0.0\n4.26574 12.79722 8.53148\n12.79722 4.26574 0.0\n12.79722 4.26574 8.53148\n4.26574 4.26574 8.53148\n4.26574 0.0 4.26574\n12.79722 0.0 4.26574\n4.26574 8.53148 4.26574\n4.26574 8.53148 12.79722\n12.79722 0.0 12.79722\n12.79722 8.53148 4.26574\n12.79722 8.53148 12.79722\n0.0 4.26574 4.26574\n0.0 4.26574 12.79722\n0.0 12.79722 4.26574\n0.0 12.79722 12.79722\n8.53148 4.26574 4.26574\n8.53148 4.26574 12.79722\n8.53148 12.79722 4.26574\n12.79722 12.79722 0.0\n4.26574 0.0 12.79722\n8.53148 12.79722 12.79722\n12.79722 12.79722 8.53148\n0.0 8.53148 8.53148\n0.0 8.53148 0.0\n8.53148 0.0 0.0\n8.53148 0.0 8.53148\n8.53148 8.53148 0.0\n8.53148 8.53148 8.53148\n0.0 0.0 8.53148\n0.0 0.0 0.0\n0.0 4.26574 6.240850379636294\n4.26574 10.822109620363708 0.0\n4.26574 10.822109620363708 8.53148\n12.79722 2.2906296203637075 0.0\n12.79722 2.2906296203637075 8.53148\n12.79722 10.822109620363708 0.0\n12.79722 10.822109620363708 8.53148\n4.26574 0.0 6.240850379636294\n4.26574 0.0 14.772330379636294\n4.26574 8.53148 6.240850379636294\n4.26574 2.2906296203637075 8.53148\n4.26574 8.53148 14.772330379636294\n12.79722 0.0 14.772330379636294\n12.79722 8.53148 6.240850379636294\n12.79722 8.53148 14.772330379636294\n4.26574 0.0 2.2906296203637075\n4.26574 0.0 10.822109620363708\n4.26574 8.53148 2.2906296203637075\n4.26574 8.53148 10.822109620363708\n12.79722 0.0 2.2906296203637075\n12.79722 0.0 10.822109620363708\n12.79722 0.0 6.240850379636294\n12.79722 8.53148 2.2906296203637075\n4.26574 2.2906296203637075 0.0\n0.0 1.9751103796362937 0.0\n0.0 6.556369620363706 8.53148\n15.087849620363706 8.53148 8.53148\n0.0 15.087849620363706 0.0\n0.0 15.087849620363706 8.53148\n8.53148 6.556369620363706 0.0\n8.53148 6.556369620363706 8.53148\n15.087849620363706 8.53148 0.0\n15.087849620363706 0.0 8.53148\n15.087849620363706 0.0 0.0\n14.772330379636294 12.79722 8.53148\n6.556369620363706 8.53148 8.53148\n6.556369620363706 0.0 8.53148\n6.556369620363706 0.0 0.0\n8.53148 10.506590379636293 8.53148\n8.53148 10.506590379636293 0.0\n8.53148 1.9751103796362937 8.53148\n8.53148 1.9751103796362937 0.0\n0.0 10.506590379636293 8.53148\n0.0 10.506590379636293 0.0\n0.0 1.9751103796362937 8.53148\n6.556369620363706 8.53148 0.0\n8.53148 15.087849620363706 8.53148\n12.79722 8.53148 10.822109620363708\n1.9751103796362928 0.0 8.53148\n14.772330379636294 4.26574 0.0\n6.240850379636294 12.79722 8.53148\n6.240850379636294 12.79722 0.0\n6.240850379636294 4.26574 8.53148\n6.240850379636294 4.26574 0.0\n8.53148 12.79722 10.822109620363708\n8.53148 12.79722 2.2906296203637075\n8.53148 4.26574 10.822109620363708\n8.53148 4.26574 2.2906296203637075\n14.772330379636294 4.26574 8.53148\n0.0 12.79722 10.822109620363708\n0.0 4.26574 10.822109620363708\n0.0 4.26574 2.2906296203637075\n8.53148 12.79722 14.772330379636294\n8.53148 12.79722 6.240850379636294\n8.53148 4.26574 14.772330379636294\n8.53148 4.26574 6.240850379636294\n0.0 12.79722 14.772330379636294\n0.0 12.79722 6.240850379636294\n0.0 4.26574 14.772330379636294\n0.0 12.79722 2.2906296203637075\n1.9751103796362928 0.0 0.0\n14.772330379636294 12.79722 0.0\n10.822109620363708 12.79722 0.0\n1.9751103796362928 8.53148 0.0\n8.53148 15.087849620363706 0.0\n10.506590379636293 0.0 0.0\n10.506590379636293 0.0 8.53148\n10.506590379636293 8.53148 0.0\n10.506590379636293 8.53148 8.53148\n4.26574 6.240850379636294 0.0\n4.26574 6.240850379636294 8.53148\n4.26574 14.772330379636294 0.0\n10.822109620363708 12.79722 8.53148\n4.26574 14.772330379636294 8.53148\n12.79722 6.240850379636294 8.53148\n12.79722 14.772330379636294 0.0\n12.79722 14.772330379636294 8.53148\n2.2906296203637075 4.26574 0.0\n2.2906296203637075 4.26574 8.53148\n2.2906296203637075 12.79722 0.0\n2.2906296203637075 12.79722 8.53148\n10.822109620363708 4.26574 0.0\n10.822109620363708 4.26574 8.53148\n12.79722 6.240850379636294 0.0\n1.9751103796362928 8.53148 8.53148\n6.556369620363706 4.26574 4.26574\n0.0 2.2906296203637075 4.26574\n8.53148 0.0 15.087849620363707\n8.53148 0.0 6.556369620363707\n0.0 8.53148 15.087849620363707\n0.0 8.53148 6.556369620363707\n0.0 0.0 15.087849620363707\n0.0 0.0 6.556369620363707\n8.53148 8.53148 10.506590379636293\n8.53148 8.53148 1.9751103796362928\n8.53148 0.0 10.506590379636293\n8.53148 8.53148 6.556369620363707\n8.53148 0.0 1.9751103796362928\n0.0 8.53148 1.9751103796362928\n0.0 0.0 10.506590379636293\n0.0 0.0 1.9751103796362928\n8.53148 10.822109620363708 12.79722\n4.26574 6.556369620363706 4.26574\n4.26574 6.556369620363706 12.79722\n4.26574 15.087849620363706 4.26574\n4.26574 15.087849620363706 12.79722\n12.79722 6.556369620363706 4.26574\n0.0 8.53148 10.506590379636293\n12.79722 6.556369620363706 12.79722\n8.53148 8.53148 15.087849620363707\n6.240850379636294 0.0 12.79722\n6.556369620363706 4.26574 12.79722\n6.556369620363706 12.79722 4.26574\n6.556369620363706 12.79722 12.79722\n15.087849620363706 4.26574 4.26574\n15.087849620363706 4.26574 12.79722\n15.087849620363706 12.79722 4.26574\n15.087849620363706 12.79722 12.79722\n8.53148 14.772330379636294 4.26574\n8.53148 6.240850379636294 12.79722\n6.240850379636294 0.0 4.26574\n8.53148 6.240850379636294 4.26574\n0.0 14.772330379636294 4.26574\n0.0 6.240850379636294 12.79722\n0.0 6.240850379636294 4.26574\n14.772330379636294 8.53148 12.79722\n14.772330379636294 8.53148 4.26574\n14.772330379636294 0.0 12.79722\n14.772330379636294 0.0 4.26574\n6.240850379636294 8.53148 12.79722\n6.240850379636294 8.53148 4.26574\n0.0 14.772330379636294 12.79722\n12.79722 15.087849620363706 4.26574\n12.79722 15.087849620363706 12.79722\n4.26574 4.26574 1.9751103796362928\n4.26574 10.506590379636293 4.26574\n4.26574 10.506590379636293 12.79722\n12.79722 1.9751103796362937 4.26574\n12.79722 1.9751103796362937 12.79722\n12.79722 10.506590379636293 4.26574\n12.79722 10.506590379636293 12.79722\n2.2906296203637075 0.0 4.26574\n2.2906296203637075 0.0 12.79722\n2.2906296203637075 8.53148 4.26574\n4.26574 1.9751103796362937 12.79722\n2.2906296203637075 8.53148 12.79722\n10.822109620363708 0.0 12.79722\n10.822109620363708 8.53148 4.26574\n10.822109620363708 8.53148 12.79722\n8.53148 10.822109620363708 4.26574\n8.53148 2.2906296203637075 12.79722\n8.53148 2.2906296203637075 4.26574\n0.0 10.822109620363708 12.79722\n0.0 10.822109620363708 4.26574\n0.0 2.2906296203637075 12.79722\n10.822109620363708 0.0 4.26574\n4.26574 1.9751103796362937 4.26574\n10.506590379636293 12.79722 12.79722\n10.506590379636293 12.79722 4.26574\n4.26574 4.26574 10.506590379636293\n4.26574 12.79722 1.9751103796362928\n4.26574 12.79722 10.506590379636293\n12.79722 4.26574 1.9751103796362928\n12.79722 4.26574 10.506590379636293\n12.79722 12.79722 1.9751103796362928\n12.79722 12.79722 10.506590379636293\n4.26574 4.26574 6.556369620363707\n4.26574 4.26574 15.087849620363707\n4.26574 12.79722 6.556369620363707\n4.26574 12.79722 15.087849620363707\n12.79722 4.26574 6.556369620363707\n12.79722 4.26574 15.087849620363707\n12.79722 12.79722 6.556369620363707\n12.79722 12.79722 15.087849620363707\n1.9751103796362928 4.26574 4.26574\n1.9751103796362928 4.26574 12.79722\n1.9751103796362928 12.79722 4.26574\n1.9751103796362928 12.79722 12.79722\n10.506590379636293 4.26574 4.26574\n10.506590379636293 4.26574 12.79722\n8.53148 14.772330379636294 12.79722\n0.0 6.556369620363706 0.0\n""O6Ba2SmRe\n1.0\n5.224442671563967 -1.6481973e-09 3.0163331247477783\n1.7414812207459685 4.925651838122957 3.0163331247477783\n0.0 0.0 6.0326662494955565\nBa Sm Re O\n2 1 1 6\nCartesian\n1.7414800000000001 1.2314125 3.0163325\n5.22444 3.6942375 9.0489975\n3.4829600000000003 2.462825 6.032665\n0.0 0.0 0.0\n2.5478149439793096 3.785320017221541 7.652385446147296\n2.5478149439793096 3.785320017221541 4.412944553852705\n4.418105056020691 1.1403299827784594 7.652385446147297\n1.6126698879640273 1.1403299827822835 6.032667684914716\n4.418105056020691 1.1403299827784594 4.412944553852705\n5.3532501120359735 3.785320017217716 6.032662315085283\n""CIF file written using JARVIS-Tools package.\ndata_Ba2SmReO6\n_symmetry_space_group_name_H-M 'Fm-3m'\n_cell_length_a 6.03266\n_cell_length_b 6.03266\n_cell_length_c 6.03267\n_cell_angle_alpha 60\n_cell_angle_beta 60\n_cell_angle_gamma 60\n\n_symmetry_Int_Tables_number 225\n_chemical_formula_structural Ba2SmReO6\n_chemical_formula_sum O6Ba2SmRe\n_cell_volume 155.2433401699124\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_fract_occupancy\n Ba Ba1 1 0.25000 0.25000 0.25000 1\n Ba Ba2 1 0.75000 0.75000 0.75000 1\n O O1 1 0.23151 0.76849 0.76849 1\n O O2 1 0.23151 0.76849 0.23151 1\n O O3 1 0.76849 0.23151 0.76849 1\n O O4 1 0.23151 0.23151 0.76849 1\n O O5 1 0.76849 0.23151 0.23151 1\n O O6 1 0.76849 0.76849 0.23151 1\n Re Re1 1 0.00000 -0.00000 -0.00000 1\n Sm Sm1 1 0.50000 0.50000 0.50000 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