Index,Compound name,A site,A'site,B site,B'site,C_A,C_A',Cn_A,Cn_A',C_B,C_B',Cn_B,Cn_B',r_Asite,r_A'site,r_Bsite,r_B'site,Avg_AA',Avg_BB',TF,Fermi_energy,_cellength_a,_cellength_b,_cellength_c,_cell_angle_alpha,_cell_angle_beta,_cell_angle_gamma,_cell_volume,space_groupS,Space_group_NoS,space_group_HS,Space_group_No_HS,Total_mag_Outcar,mag_B,mag_B',mag_O,A_s,A_p,A_d,A'_s,A'_p,A'_d,B_s,B_p,B_d,B'_s,B'_p,B'_d,O_s,O_p,dis_x_A1,dis_x_A2,dis_y_A1,dis_y_A2,dis_x_A'1,dis_x_A'2,dis_y_A'1,dis_y_A'2,|x_A_dis|,|y_A_dis|,|x_A'_dis|,|y_A'_dis|,|A_dis|,|A'_dis|,tilt_angle,rot_angle,Energy,Energy_C,Energy_R,Energy_diff,Energy_diff(meV),Energy_5-atom_unitcell,target_label
Comp_0,BaCeMnNiO6,Ba,Ce,Mn,Ni,2,4,8,8,4,2,6,6,1.42,0.97,0.53,0.69,0.75,0.61,0.757728834,4.95206467,5.378012,5.363608,7.620911,90,90.176399,90,219.828326,P21,4,P4/nmm,129,9.688,2.705,1.723,0.05775,2.008,5.63,0.372,1.957,5.627,0.6635,0.363,0.587,4.894,0.363,0.487,8.227,1.563916667,3.436,-0.00552116,0.005521139,-0.013704444,-0.013704444,-0.005673237,0.005673217,0.036093102,0.036093082,0.00552115,0.013704444,0.005673227,0.036093092,0.014774806,0.03653624,10.26580409,15.88710772,-144.012555,-143.2352,-143.235174,-0.7774,-777.355,-194.33875,1
Comp_1,BaDyMnNiO6,Ba,Dy,Mn,Ni,2,3,8,8,4,3,6,6,1.42,1.027,0.53,0.69,1.2235,0.61,0.928578645,3.15673179,5.392695,5.454293,7.736013,90,90.172218,90,227.540948,P21,4,P4/nmm,129,7.918,2.548,1.618,-0.039833333,2.01,5.6245,0.395,0.285,6.686,1.216,0.373,0.601,4.8805,0.375,0.507,8.216,1.563916667,3.429833333,-0.003718757,0.003718737,-0.016436727,-0.016436727,0.005037791,-0.005037811,0.053535013,0.053534992,0.003718747,0.016436727,0.005037801,0.053535002,0.016852153,0.053771516,13.7878408,13.50760133,-134.7443,-134.8407,-134.5971,0.0964,96.4,24.1,0
Comp_2,BaGdMnNiO6,Ba,Gd,Mn,Ni,2,3,8,8,4,3,6,6,1.42,1.053,0.53,0.69,1.2365,0.61,0.933269347,3.25084612,5.428443,5.442665,7.714611,90,90.19014,90,227.928468,P21,4,P4/nmm,129,7.913,2.563,1.6055,-0.040833333,2.009,5.6255,0.386,0.213,6.482,1.134,0.374,0.603,4.885,0.379,0.518,8.223,1.564,3.429333333,-0.004958086,0.004958066,-0.012290987,-0.012290987,-0.000291619,0.000291598,0.041830952,0.041830932,0.004958076,0.012290987,0.000291608,0.041830942,0.013253334,0.041831958,12.1770103,10.24035389,-135.1987,-135.2976,-135.0756,0.0989,98.9,24.725,0
Comp_3,BaHfMnNiO6,Ba,Hf,Mn,Ni,2,4,8,8,4,2,6,6,1.42,0.83,0.53,0.69,1.125,0.61,0.893037554,4.41581411,5.481362,5.490954,7.589968,90,89.800896,90,228.440791,P21,4,P4/nmm,129,9.705,2.707,1.7355,0.061916667,2.008,5.63,0.363,0.4635,0.7415,2.118,0.359,0.566,4.891,0.367,0.475,8.217,1.56025,3.463,-0.019173274,0.019173254,8.38E-06,8.38E-06,-0.093872508,0.093872488,-0.089676362,-0.089676382,0.019173264,8.38E-06,0.093872498,0.089676372,0.019173266,0.129822562,6.65626512,32.34218866,-141.3711003,-141.6645472,-140.8621559,0.2934,293.447,73.3617225,0
Comp_4,BaHfMnNiO6,Ba,Hf,Mn,Ni,2,4,8,8,4,2,6,6,1.42,0.83,0.53,0.69,0.68,0.61,0.732471206,4.41747957,5.481362,5.490954,7.589968,90,89.800896,90,228.440791,P21,4,P4/nmm,129,9.705,2.707,1.7355,0.061916667,2.008,5.63,0.363,0.4635,0.7415,2.118,0.359,0.566,4.891,0.367,0.475,8.217,1.56025,3.463,-0.019173274,0.019173254,8.38E-06,8.38E-06,-0.093872508,0.093872488,-0.089676362,-0.089676382,0.019173264,8.38E-06,0.093872498,0.089676372,0.019173266,0.129822562,6.660802058,32.33221515,-141.3711003,-141.6645472,-140.8621559,0.2934,293.447,73.3617225,0
Comp_5,BaPbMnNiO6,Ba,Pb,Mn,Ni,2,4,8,8,4,2,6,6,1.42,0.94,0.53,0.69,1.18,0.61,0.912882833,4.0364458,5.379386,5.507858,7.846538,90,90.215019,90,232.482605,P21,4,P4/nmm,129,9.679,2.6725,1.732,0.065583333,2.012,5.629,0.409,1.4345,1.3625,0.424,0.359,0.5675,4.8735,0.354,0.4505,8.189,1.571916667,3.400083333,-0.004335343,0.004335323,-0.026741468,-0.026741468,0.006540738,-0.006540758,0.062353957,0.062353936,0.004335333,0.026741468,0.006540748,0.062353946,0.027090612,0.062696061,15.84856297,20.12703312,-120.142749,-120.2194351,-120.0465584,0.0767,76.686,19.171535,0
Comp_6,BaSmMnNiO6,Ba,Sm,Mn,Ni,2,3,8,8,4,3,6,6,1.42,1.079,0.53,0.69,1.2495,0.61,0.93796005,3.34403418,5.472462,5.426559,7.669853,90,90.079407,90,227.768627,P21,4,P4/nmm,129,7.917,2.599,1.5755,-0.040833333,2.006,5.627,0.369,2.1015,5.968,0.778,0.376,0.607,4.895,0.387,0.542,8.2385,1.564,3.428666667,-0.005949292,0.005949271,-0.001842874,-0.001842874,-0.010377344,0.010377324,0.013385944,0.013385924,0.005949282,0.001842874,0.010377334,0.013385934,0.006228173,0.016937305,9.145335145,2.178423487,-135.469,-135.5711,-135.3766,0.1021,102.1,25.525,0
Comp_7,BaTbMnNiO6,Ba,Tb,Mn,Ni,2,4,8,8,4,2,6,6,1.42,0.88,0.53,0.69,1.15,0.61,0.902058136,3.21214075,5.4115,5.449193,7.721151,90,90.149811,90,227.682909,P21,4,P4/nmm,129,7.915,2.5575,1.6115,-0.040666667,2.009,5.625,0.39,0.247,6.568,1.173,0.374,0.6025,4.8835,0.377,0.513,8.22,1.56375,3.4295,-0.004538424,0.004538404,-0.014792138,-0.014792138,0.002103023,-0.002103043,0.048007611,0.048007591,0.004538414,0.014792138,0.002103033,0.048007601,0.015472703,0.048053642,12.8750759,11.92237716,-138.699911,-138.224791,-134.8607192,-0.4751,-475.12,-118.78,1
Comp_8,BaTmMnNiO6,Ba,Tm,Mn,Ni,2,3,8,8,4,3,6,6,1.42,0.994,0.53,0.69,1.207,0.61,0.922625061,3.04877907,5.340471,5.46042,7.758624,90,90.126869,90,226.25035,P21,4,P4/nmm,129,7.927,2.5375,1.628,-0.039,2.011,5.6235,0.406,0.385,6.989,1.23,0.372,0.599,4.877,0.373,0.497,8.2115,1.563833333,3.431833333,-0.003455551,0.003455531,-0.022809299,-0.022809299,0.009875499,-0.009875519,0.06487908,0.064879059,0.003455541,0.022809299,0.009875509,0.064879069,0.023069566,0.065626362,15.80928985,16.84493421,-133.8833,-133.9758,-133.7023,0.0925,92.5,23.125,0
Comp_9,BaZrMnNiO6,Ba,Zr,Mn,Ni,2,4,8,8,4,2,6,6,1.42,0.84,0.53,0.69,1.13,0.61,0.894841671,4.31183101,5.467896,5.498711,7.631068,90,89.841698,90,229.43771,P21,4,P4/nmm,129,9.714,2.7095,1.7335,0.061,2.008,5.63,0.361,0.456,0.724,2.2535,0.359,0.568,4.891,0.365,0.476,8.217,1.562666667,3.45275,-0.015304859,0.015304839,0.002460739,0.002460739,-0.087014785,0.087014764,-0.085489346,-0.085489367,0.015304849,0.002460739,0.087014774,0.085489356,0.015501408,0.12198361,5.832602428,30.31646913,-139.2194868,-139.5101869,-138.7651969,0.2907,290.7,72.67504,0
Comp_10,BiCaMnNiO6,Bi,Ca,Mn,Ni,3,2,8,8,4,3,6,6,1.17,1.12,0.53,0.69,0.825,0.61,0.784790578,4.66289701,5.278728,5.48777,7.507977,90,89.813339,90,217.493231,P21,4,P4/nmm,129,8.115,2.57,1.7105,-0.027666667,1.775,1.3705,0.333,2.032,5.869,0.2865,0.3725,0.601,4.8895,0.368,0.489,8.2165,1.567166667,3.4195,-0.010236894,0.010236874,-0.064968009,-0.064968009,0.009137269,-0.009137289,0.055266726,0.055266706,0.010236884,0.064968009,0.009137279,0.055266716,0.065769567,0.05601696,14.5318315,24.20039825,-127.127937,-127.434828,-127.434869,0.3069,306.932,76.733,0
Comp_11,BiMgMnNiO6,Bi,Mg,Mn,Ni,3,2,8,8,4,3,6,6,1.17,0.89,0.53,0.69,0.71,0.61,0.743295904,5.19066593,5.229069,5.367595,7.385007,90,89.62899,90,207.274529,P21,4,P4/nmm,129,8.095,2.602,1.721,-0.032916667,1.765,1.4475,0.3735,0.13,0.131,0,0.3695,0.589,4.88,0.3665,0.479,8.2115,1.566083333,3.425916667,-0.016651648,0.016651627,-0.061925581,-0.061925581,-0.017428589,0.017428569,0.042845596,0.042845576,0.016651638,0.061925581,0.017428579,0.042845586,0.064125304,0.046254725,22.28421081,30.57057752,-123.663764,-124.042465,-124.083912,0.4201,420.148,105.037,0
Comp_12,BiSnMnNiO6,Bi,Sn,Mn,Ni,3,2,8,8,4,3,6,6,1.17,0.81,0.53,0.69,0.67,0.61,0.728862974,6.99416507,5.252862,5.490968,7.583699,90,89.670219,90,218.735295,P21,4,P4/nmm,129,8.299,2.416,1.7375,0.021333333,1.875,1.3005,0.2625,1.33,1.2165,0.4045,0.349,0.552,4.934,0.356,0.463,8.215,1.5715,3.41,-0.013277373,0.013277353,-0.053098339,-0.053098339,0.015588288,-0.015588308,0.06589745,0.06589743,0.013277363,0.053098339,0.015588298,0.06589744,0.054733189,0.067716081,19.9638625,22.96442264,-124.575506,-124.864875,-124.705831,0.2894,289.369,72.34225,0
Comp_13,BiZnMnNiO6,Bi,Zn,Mn,Ni,3,2,8,8,4,3,6,6,1.17,0.9,0.53,0.69,0.715,0.61,0.74510002,4.67881327,5.2636,5.309097,7.434524,90,89.853683,90,207.756828,P21,4,P4/nmm,129,8.103,2.6135,1.73,-0.037416667,1.7575,1.4675,0.385,0.415,0.392,9.8725,0.364,0.576,4.8675,0.36,0.4625,8.198,1.56825,3.408583333,-0.017619269,0.017619249,-0.057354357,-0.057354357,-0.024409255,0.024409234,0.022875308,0.022875287,0.017619259,0.057354357,0.024409245,0.022875298,0.059999671,0.033452809,22.52500063,32.05148532,-117.92224,-118.350144,-118.028907,0.4279,427.904,106.976,0
Comp_14,CaCeMnNiO6,Ca,Ce,Mn,Ni,2,4,8,8,4,2,6,6,1.12,0.97,0.53,0.69,1.045,0.61,0.864171694,5.1464976,5.285798,5.453618,7.511146,90,89.719521,90,216.519139,P21,4,P4/nmm,129,9.688,2.686,1.731,0.059916667,2.032,5.868,0.283,1.966,5.635,0.736,0.367,0.591,4.9035,0.371,0.5035,8.237,1.561,3.4485,-0.010813964,0.010813944,-0.052605338,-0.052605338,0.010270835,-0.010270855,0.057404701,0.057404681,0.010813954,0.052605338,0.010270845,0.057404691,0.053705337,0.058316283,14.49727681,21.09192116,-145.649234,-145.855433,-145.874466,0.2252,225.232,56.308,0
Comp_15,CaHfMnNiO6,Ca,Hf,Mn,Ni,2,4,8,8,4,2,6,6,1.12,0.83,0.53,0.69,0.68,0.61,0.732471206,4.85639639,5.0511,5.426116,7.448697,90,89.465973,90,204.143934,P21,4,P4/nmm,129,9.713,2.7075,1.738,0.0625,2.0375,5.875,0.3115,0.473,0.765,2.0905,0.369,0.593,4.905,0.374,0.504,8.2445,1.554833333,3.482416667,-0.009440005,0.009439985,-0.056221766,-0.056221766,0.023265091,-0.023265111,0.09052369,0.09052367,0.009439995,0.056221766,0.023265101,0.09052368,0.057008776,0.09346551,21.46631795,26.13796445,-142.505,-142.894,-142.4361,0.389,389,97.25,0
Comp_16,CaPbMnNiO6,Ca,Pb,Mn,Ni,2,4,8,8,4,2,6,6,1.12,0.94,0.53,0.69,1.03,0.61,0.858759345,4.36412776,5.229857,5.459239,7.498553,90,89.781181,90,214.089946,P21,4,P4/nmm,129,9.684,2.6815,1.7365,0.064166667,2.034,5.872,0.2995,1.4265,1.4735,0.479,0.369,0.587,4.8905,0.3685,0.49,8.221,1.567,3.417916667,-0.011060283,0.011060262,-0.057727742,-0.057727742,0.014454148,-0.014454168,0.06917684,0.06917682,0.011060272,0.057727742,0.014454158,0.06917683,0.058777733,0.070670762,17.31701956,23.54175097,-125.993509,-126.184813,-126.272914,0.2794,279.405,69.85125,0
Comp_17,CaZrMnNiO6,Ca,Zr,Mn,Ni,2,4,8,8,4,2,6,6,1.12,0.84,0.53,0.69,0.685,0.61,0.734275323,4.6571859,5.079934,5.456175,7.442442,90,89.465073,90,206.27325,P21,4,P4/nmm,129,9.714,2.706,1.737,0.06175,2.0365,5.874,0.307,0.472,0.7565,2.2315,0.369,0.5925,4.905,0.374,0.5035,8.2425,1.55725,3.47125,-0.009432507,0.009432486,-0.057806171,-0.057806171,0.023732587,-0.023732607,0.088606432,0.088606411,0.009432497,0.057806171,0.023732597,0.088606421,0.058570687,0.091729679,20.47615835,25.59441146,-140.3711,-140.7433,-140.305,0.3722,372.2,93.05,0
Comp_18,CdPbMnNiO6,Cd,Pb,Mn,Ni,2,4,8,8,4,2,6,6,1.1,0.94,0.53,0.69,0.735,0.61,0.752316485,3.97833503,5.266224,5.396858,7.530493,90,89.765198,90,214.022799,P21,4,P4/nmm,129,9.697,2.73,1.746,0.0535,0.327,0.268,9.643,1.4185,1.5125,0.501,0.364,0.574,4.86,0.3605,0.4695,8.2035,1.569666667,3.400666667,0.004242657,-0.004242677,-0.037561857,-0.037561857,0.016535162,-0.016535182,0.064527206,0.064527186,0.004242667,0.037561857,0.016535172,0.064527196,0.037800705,0.066612093,17.73716236,23.00613774,-115.1135,-115.2454,-115.2057,0.1319,131.9,32.975,0
Comp_19,CdTbMnNiO6,Cd,Tb,Mn,Ni,2,4,8,8,4,2,6,6,1.1,0.88,0.53,0.69,0.99,0.61,0.844326415,2.94527472,5.247865,5.365298,7.489165,90,90.055313,90,210.86752,P21,4,P4/nmm,129,7.901,2.557,1.6035,-0.039333333,0.318,0.258,9.639,0.28,6.687,1.3515,0.376,0.608,4.8655,0.3815,0.524,8.2185,1.563166667,3.425583333,-0.010539407,0.010539386,-0.045065384,-0.045065384,0.014320425,-0.014320445,0.061209783,0.061209763,0.010539397,0.045065384,0.014320435,0.061209773,0.046281397,0.062862637,14.76401227,19.48853172,-123.9103879,-124.0920787,-124.0923741,0.182,181.986,45.496555,0
Comp_20,DyCaMnNiO6,Dy,Ca,Mn,Ni,3,2,8,8,4,3,6,6,1.027,1.12,0.53,0.69,0.825,0.61,0.784790578,3.27231194,5.213497,5.421021,7.432758,90,90.012054,90,210.068128,P21,4,P4/nmm,129,7.889,2.511,1.568,-0.0275,0.315,6.7925,1.353,2.033,5.872,0.2955,0.381,0.619,4.8875,0.392,0.551,8.2365,1.559583333,3.446583333,-0.01639367,0.01639365,-0.067532608,-0.067532608,0.013440561,-0.013440581,0.05723854,0.05723852,0.01639366,0.067532608,0.013440571,0.05723853,0.069493922,0.058795393,13.71563051,23.31008424,-140.627494,-140.576474,-140.520335,-0.051,-51.02,-12.755,0
Comp_21,GdCaMnNiO6,Gd,Ca,Mn,Ni,3,2,8,8,4,3,6,6,1.053,1.12,0.53,0.69,1.0865,0.61,0.879145859,3.33157331,5.248313,5.405228,7.462284,90,90.087852,90,211.692281,P21,4,P4/nmm,129,-21.76,-2.5105,-1.5905,0.02625,2.141,5.981,0.93,2.032,5.87,0.2885,0.381,0.62,4.889,0.3895,0.546,8.2365,1.5605,3.4405,-0.014050104,0.014050084,-0.061125853,-0.061125853,0.012993378,-0.012993398,0.053805306,0.053805286,0.014050094,0.061125853,0.012993388,0.053805296,0.062719814,0.055351947,13.86349427,21.52734941,-136.32746,-136.46594,-136.41261,0.1385,138.48,34.62,0
Comp_22,GdCaMnNiO6,Gd,Ca,Mn,Ni,3,2,8,8,4,3,6,6,1.053,1.12,0.53,0.69,0.825,0.61,0.784790578,3.22234282,5.248313,5.405228,7.462284,90,90.087852,90,211.692281,P21,4,P4/nmm,129,-21.76,-2.5105,-1.5905,0.02625,2.141,5.981,0.93,2.032,5.87,0.2885,0.381,0.62,4.889,0.3895,0.546,8.2365,1.5605,3.4405,-0.014050104,0.014050084,-0.061125853,-0.061125853,0.012993378,-0.012993398,0.053805306,0.053805286,0.014050094,0.061125853,0.012993388,0.053805296,0.062719814,0.055351947,13.96584388,21.316824,-136.32746,-136.46594,-136.41261,0.1385,138.48,34.62,0
Comp_23,GdMgMnNiO6,Gd,Mg,Mn,Ni,3,2,8,8,4,3,6,6,1.053,0.89,0.53,0.69,0.9715,0.61,0.837651185,3.71634572,5.13006,5.32539,7.343189,90,89.970032,90,200.612736,P21,4,P4/nmm,129,-8.357,2.5255,0.0035,0.03125,2.101,5.9475,0.6485,0.083,0.059,0,0.377,0.6085,4.908,0.396,0.581,8.28,1.564416667,3.398333333,-0.019921225,0.019921205,-0.063351102,-0.063351102,0.003430981,-0.003431001,0.059602922,0.059602902,0.019921215,0.063351102,0.003430991,0.059602912,0.066409464,0.059701581,22.5466316,25.97501408,-129.80202,-129.97752,-129.97056,0.1755,175.5,43.875,0
Comp_24,GdMgMnNiO6,Gd,Mg,Mn,Ni,3,2,8,8,4,3,6,6,1.053,0.89,0.53,0.69,0.71,0.61,0.743295904,3.14601346,5.13006,5.32539,7.343189,90,89.970032,90,200.612736,P21,4,P4/nmm,129,-8.357,2.5255,0.0035,0.03125,2.101,5.9475,0.6485,0.083,0.059,0,0.377,0.6085,4.908,0.396,0.581,8.28,1.564416667,3.398333333,-0.019921225,0.019921205,-0.063351102,-0.063351102,0.003430981,-0.003431001,0.059602922,0.059602902,0.019921215,0.063351102,0.003430991,0.059602912,0.066409464,0.059701581,2.522704886,8.634919557,-129.80202,-129.97752,-129.97056,0.1755,175.5,43.875,0
Comp_25,GdSnMnNiO6,Gd,Sn,Mn,Ni,3,4,8,8,3,2,6,6,1.053,0.81,0.53,0.69,0.9315,0.61,0.823218255,5.98544998,5.217313,5.465586,7.494729,90,89.586777,90,213.71167,P21,4,P4/nmm,129,8.375,2.4645,1.734,0.021583333,0.2475,6.599,1.3175,1.3545,1.214,0.397,0.3555,0.568,4.93,0.364,0.482,8.229,1.564083333,3.441583333,-0.020078834,0.020078813,-0.06624759,-0.06624759,0.015474248,-0.015474268,0.061783911,0.06178389,0.020078823,0.06624759,0.015474258,0.061783901,0.069223568,0.063692253,19.76532875,23.39520451,-132.60738,-132.68467,-132.89987,0.2925,292.49,73.1225,0
Comp_26,GdSnMnNiO6,Gd,Sn,Mn,Ni,3,4,8,8,3,2,6,6,1.053,0.81,0.53,0.69,0.67,0.61,0.728862974,5.98470084,5.217313,5.465586,7.494729,90,89.586777,90,213.71167,P21,4,P4/nmm,129,8.375,2.4645,1.734,0.021583333,0.2475,6.599,1.3175,1.3545,1.214,0.397,0.3555,0.568,4.93,0.364,0.482,8.229,1.564083333,3.441583333,-0.020078834,0.020078813,-0.06624759,-0.06624759,0.015474248,-0.015474268,0.061783911,0.06178389,0.020078823,0.06624759,0.015474258,0.061783901,0.069223568,0.063692253,19.76616355,23.25002546,-132.60738,-132.68467,-132.89987,0.2925,292.49,73.1225,0
Comp_27,HgCeMnNiO6,Hg,Ce,Mn,Ni,2,4,8,8,4,2,6,6,1.14,0.97,0.53,0.69,1.055,0.61,0.867779927,4.86902646,5.361731,5.385354,7.61232,90,89.956787,90,219.804286,P21,4,P4/nmm,129,9.701,2.717,1.745,0.050833333,0.5195,0.305,9.5075,1.966,5.636,0.745,0.36,0.575,4.872,0.3545,0.465,8.2045,1.567666667,3.41375,-0.002067548,0.002067528,-0.027340861,-0.027340861,0.011596717,-0.011596737,0.047898859,0.047898839,0.002067538,0.027340861,0.011596727,0.047898849,0.027418924,0.049282693,14.74356618,18.84626201,-124.2135406,-124.6503639,-124.5143916,0.4368,436.823,109.20583,0
Comp_28,HgHfMnNiO6,Hg,Hf,Mn,Ni,2,4,8,8,4,2,6,6,1.14,0.83,0.53,0.69,0.68,0.61,0.732471206,4.48122687,5.126988,5.337204,7.612506,90,89.843864,90,208.306161,P21,4,P4/nmm,129,9.728,2.7455,1.7545,0.051,0.5355,0.3405,9.5105,0.477,0.7775,2.121,0.359,0.569,4.8675,0.3545,0.4595,8.205,1.561,3.44725,0.000850707,-0.000850727,-0.028747479,-0.028747479,0.025596696,-0.025596717,0.081985433,0.081985412,0.000850717,0.028747479,0.025596707,0.081985423,0.028760064,0.085888305,21.58608752,24.47433094,-125.62965,-126.03162,-125.52583,0.402,401.97,100.4925,0
Comp_29,HgSnMnNiO6,Hg,Sn,Mn,Ni,2,4,8,8,4,2,6,6,1.14,0.81,0.53,0.69,0.67,0.61,0.728862974,4.53640862,5.17713,5.320809,7.632325,90,89.847076,90,210.243234,P21,4,P4/nmm,129,9.714,2.747,1.755,0.049083333,0.5365,0.342,9.5105,1.1,1.5195,0.614,0.361,0.569,4.86,0.354,0.457,8.199,1.567666667,3.415333333,0.001944723,-0.001944743,-0.025651255,-0.025651255,0.019748857,-0.019748877,0.07191921,0.07191919,0.001944733,0.025651255,0.019748867,0.0719192,0.025724869,0.074581426,20.9608581,24.49112535,-104.83841,-104.94253,-104.81429,0.1041,104.12,26.03,0
Comp_30,KGdCoReO6,K,Gd,Co,Re,1,3,8,8,2,6,6,6,1.51,1.053,0.745,0.55,1.2815,0.6475,0.931680867,4.4247,5.554807,5.433218,7.94178,89.625473,90.010391,89.91758,239.681314,P21,4,P4/nmm,129,3.953,2.6945,0.745,0.016491583,1.962,5.587,0.0555,0.22,6.5135,1.1785,0.3045,0.395,7.14,0.63,0.968,4.5645,1.558916667,3.4575,-0.021233158,-0.022616919,0.003447961,0.003447961,0.060453079,0.060607231,-0.010296119,0.009124177,0.021925039,0.003447961,0.060530155,0.009710148,0.022194498,0.061304051,6.30668727,21.02932515,-141.276456,-140.720668,-140.498508,-0.5558,-555.788,-138.947,1
Comp_31,KGdFeWO6,K,Gd,Fe,W,1,3,8,8,2,6,6,6,1.51,1.053,0.78,0.6,1.2815,0.69,0.912270849,4.24074316,5.555073,5.476591,8.08523,89.406982,90.008522,91.144974,245.91357,P21,4,P4/nmm,129,5.983,3.701,0.048,0.001237,1.962,5.5865,0.054,2.1275,5.9715,0.8465,0.2865,0.3735,6.1015,0.7205,1.113,4.165,1.55925,3.468166667,-0.01867103,-0.019132378,0.000519215,0.000519215,0.060164839,0.061639581,-0.003547027,0.00868319,0.018901704,0.000519215,0.06090221,0.006115109,0.018908834,0.061208445,6.539958012,20.83635507,-154.56579,-153.685964,-153.786571,-0.7792,-779.219,-194.80475,1
Comp_32,KGdFeZrO6,K,Gd,Fe,Zr,1,3,8,8,4,4,6,6,1.51,1.019,0.78,0.6,1.2645,0.69,0.906377402,2.4501,5.626616,5.532843,7.889167,89.991943,89.99353,89.975021,245.599088,P21,4,P4/nmm,129,7.963,3.8355,0.075,0.030583333,1.964,5.584,0.056,0.217,6.5055,1.1495,0.423,0.671,5.857,0.548,0.839,2.523,1.5655,3.442833333,-0.015409898,-0.015352565,0.008450961,0.008450961,0.0557945,0.055805353,-0.006683069,0.006161644,0.015381231,0.008450961,0.055799927,0.006422357,0.017549958,0.056168305,6.272659313,19.52486475,-147.137128,-146.766877,-146.35744,-0.3703,-370.251,-92.56275,1
Comp_33,KGdMnWO6,K,Gd,Mn,W,1,3,8,8,2,6,6,6,1.51,1.053,0.83,0.6,1.2815,0.715,0.901226408,4.1128524,5.631323,5.482551,8.110482,89.416115,90.004997,89.98864,250.390144,P21,4,P4/nmm,129,9.609,4.532,0.093,0.018833333,1.962,5.585,0.054,0.22,6.518,1.178,0.205,0.246,4.947,0.719,1.108,4.1515,1.559166667,3.470666667,-0.02019271,-0.020233659,0.003339994,0.003339994,0.066050586,0.066093453,-0.008723845,0.008245598,0.020213185,0.003339994,0.06607202,0.008484722,0.020487274,0.06661458,6.568655021,24.08307612,-158.640406,-157.539129,-157.80893,-0.8315,-831.476,-207.869,1
Comp_34,KGdNiReO6,K,Gd,Ni,Re,1,3,8,8,2,6,6,6,1.51,1.053,0.69,0.55,1.2815,0.62,0.944686564,4.4587,5.533272,5.418515,7.861864,89.731133,90.002571,90.003044,235.712736,P21,4,P4/nmm,129,1.992,1.719,0.7415,0.007611167,1.962,5.589,0.057,0.221,6.518,1.1855,0.337,0.437,8.231,0.63,0.967,4.566,1.558166667,3.457666667,-0.022168312,-0.022288294,0.002631326,0.002631326,0.059189868,0.059145597,-0.010786222,0.010340036,0.022228303,0.002631326,0.059167733,0.010563129,0.022383506,0.060103247,6.118137309,20.80662405,-138.002134,-137.442854,-137.190811,-0.5593,-559.28,-139.82,1
Comp_35,KGdNiWO6,K,Gd,Ni,W,1,3,8,8,2,6,6,6,1.51,1.053,0.69,0.6,1.2815,0.645,0.932848387,3.3569,5.5158,5.418676,7.912756,89.599609,89.995949,90.001076,236.493341,P21,4,P4/nmm,129,4.013,1.764,0.0355,0.004118083,1.963,5.59,0.057,0.216,6.506,1.169,0.3385,0.443,8.209,0.724,1.121,4.1835,1.558333333,3.473166667,-0.018729726,-0.018777805,0.002882403,0.002882403,0.057011876,0.05690615,-0.008369026,0.007798243,0.018753765,0.002882403,0.056959013,0.008083635,0.018973981,0.057529769,6.333193881,18.47339414,-147.531001,-146.694079,-146.642737,-0.8369,-836.922,-209.2305,1
Comp_36,KGdVOsO6,K,Gd,V,Os,1,3,8,8,2,6,6,6,1.51,1.053,0.64,0.545,1.2815,0.5925,0.958060505,4.84626526,5.509868,5.423328,7.724282,89.928085,90.000664,89.994965,230.815429,P21,4,P4/nmm,129,1.947,1.2175,1.544,0.103333333,1.963,5.592,0.062,0.214,6.493,1.162,0.508,0.969,3.547,0.588,0.862,5.962,1.553333333,3.4645,-0.019478592,-0.019540071,0.002102302,0.002102302,0.051060336,0.051040392,-0.009032947,0.00850466,0.019509332,0.002102302,0.051050364,0.008768803,0.019622275,0.051797988,6.064546446,16.07239732,-146.855093,-146.532959,-145.751155,-0.3221,-322.134,-80.5335,1
Comp_37,KGdVWO6,K,Gd,V,W,1,3,8,8,2,6,6,6,1.51,1.053,0.64,0.6,1.2815,0.62,0.944686564,5.265,5.588921,5.457307,7.923698,89.478172,89.998383,90.008842,241.666385,P21,4,P4/nmm,129,5.587,2.4405,0.2915,0.00216825,1.962,5.588,0.058,0.214,6.497,1.1605,0.37,0.6345,3.474,0.702,1.076,4.185,1.556333333,3.48,-0.021445657,-0.021393174,0.003953116,0.003953116,0.059108863,0.059182944,-0.008476677,0.008006286,0.021419416,0.003953116,0.059145904,0.008241482,0.02178115,0.059717334,6.587135391,18.72549518,-160.33126,-159.648611,-159.50931,-0.6826,-682.649,-170.66225,1
Comp_38,KYCoOsO6,K,Y,Co,Os,1,3,8,8,2,6,6,6,1.51,1.019,0.745,0.545,1.2645,0.645,0.926822006,3.76292221,5.574279,5.40322,7.858488,89.836838,90.004875,89.999451,236.689281,P21,4,P4/nmm,129,2.152,2.684,1.287,0.053833333,1.963,5.589,0.059,2.116,6.149,0.772,0.3065,0.397,7.125,0.668,1.043,5.852,1.559,3.443166667,-0.027743134,-0.027719251,0.006024054,0.006024054,0.065791828,0.065741603,-0.013909168,0.013429238,0.027731193,0.006024054,0.065766716,0.013669203,0.028377954,0.067172226,6.709896518,22.79934427,-137.595491,-137.145081,-136.884969,-0.4504,-450.41,-112.6025,1
Comp_39,KYCoReO6,K,Y,Co,Re,1,3,8,8,2,6,6,6,1.51,1.019,0.745,0.55,1.2645,0.6475,0.925662028,4.41273415,5.56199,5.407522,7.949092,89.566063,89.996422,90.000381,239.074702,P21,4,P4/nmm,129,3.956,2.695,0.7435,0.0175,1.962,5.588,0.057,2.114,6.148,0.7695,0.304,0.392,7.138,0.63,0.965,4.565,1.55875,3.457083333,-0.024520449,-0.024947339,0.004783883,0.004783883,0.0651236,0.064943184,-0.011917818,0.011306919,0.024733894,0.004783883,0.065033392,0.011612369,0.025192281,0.06606201,6.511646665,22.27040177,-144.417376,-143.837092,-143.631378,-0.5803,-580.284,-145.071,1
Comp_40,KYCoWO6,K,Y,Co,W,1,3,8,8,2,6,6,6,1.51,1.019,0.745,0.6,1.2645,0.6725,0.914219976,3.53513528,5.563018,5.417517,7.962113,89.508354,90.003967,90.001587,239.951285,P21,4,P4/nmm,129,5.954,2.737,0.037,0.027333333,1.963,5.59,0.057,2.113,6.146,0.765,0.302,0.388,7.114,0.723,1.115,4.173,1.5585,3.472,-0.023198725,-0.023142467,0.002943995,0.002943995,0.065137655,0.065005952,-0.010157615,0.009720076,0.023170596,0.002943995,0.065071803,0.009938845,0.023356875,0.06582644,6.609421161,21.13224911,-153.871131,-152.951869,-153.087427,-0.7837,-783.704,-195.926,1
Comp_41,KYCrOsO6,K,Y,Cr,Os,1,3,8,8,2,6,6,6,1.51,1.019,0.8,0.545,1.2645,0.6725,0.914219976,4.56122423,5.508401,5.406478,7.757198,89.840271,89.992973,90.000114,231.016602,P21,4,P4/nmm,129,0.106,2.715,1.917,0.1215,1.964,5.593,0.063,2.113,6.144,0.768,0.4015,0.691,4.212,0.612,0.914,5.879,1.551833333,3.466833333,-0.021514902,-0.021488535,0.005922834,0.005922834,0.056552785,0.056543264,-0.006445529,0.006001609,0.021501718,0.005922834,0.056548025,0.006223569,0.022302553,0.056889471,6.383426274,19.86287612,-148.175205,-147.962573,-147.508895,-0.2126,-212.632,-53.158,1
Comp_42,KYCrWO6,K,Y,Cr,W,1,3,8,8,2,6,6,6,1.51,1.019,0.8,0.6,1.2645,0.7,0.901956049,4.92198397,5.682667,5.502953,7.867949,89.351105,90.220802,92.935974,245.702127,P21,4,P4/nmm,129,7.666,3.5835,0.193,0.01,1.963,5.588,0.0575,2.1135,6.1485,0.768,0.3085,0.4575,4.272,0.7105,1.0865,4.1715,1.559916667,3.473916667,-0.027350978,-0.02227081,-0.003889828,-0.003889828,0.067562141,0.069449625,-0.0049245,0.013075168,0.024810894,0.003889828,0.068505883,0.008999834,0.025113965,0.069094522,6.601351245,23.05152449,-162.073454,-161.165165,-161.22207,-0.8514,-851.384,-212.846,1
Comp_43,KYFeOsO6,K,Y,Fe,Os,1,3,8,8,2,6,6,6,1.51,1.019,0.78,0.545,1.2645,0.6625,0.918762684,4.46869703,5.517242,5.408933,7.821842,89.912163,90.001083,89.994133,233.422219,P21,4,P4/nmm,129,4.127,4.117,1.86,0.034083333,1.964,5.592,0.062,2.114,6.147,0.769,0.367,0.5375,5.868,0.626,0.941,5.8575,1.5555,3.458416667,-0.020712082,-0.020667292,0.004203104,0.004203104,0.060082264,0.060050989,-0.008219197,0.007697437,0.020689687,0.004203104,0.060066627,0.007958317,0.0211123,0.060591538,6.505278643,21.33547563,-142.491697,-142.022992,-141.776562,-0.4687,-468.705,-117.17625,1
Comp_44,KYFeWO6,K,Y,Fe,W,1,3,8,8,2,6,6,6,1.51,1.019,0.78,0.6,1.2645,0.69,0.906377402,4.21305463,5.54544,5.444884,8.086031,89.291237,90.001122,90.017586,244.133151,P21,4,P4/nmm,129,7.897,3.705,0.045,0.024166667,1.962,5.588,0.056,2.113,6.148,0.768,0.286,0.3705,6.097,0.721,1.109,4.1675,1.559333333,3.47125,-0.018903611,-0.018681626,0.000163087,0.000163087,0.065290018,0.065565913,-0.009183712,0.00873737,0.018792618,0.000163087,0.065427966,0.008960541,0.018793326,0.066038701,6.233872781,22.79470353,-157.737139,-156.771863,-156.9475,-0.7896,-789.639,-197.40975,1
Comp_45,KYMnOsO6,K,Y,Mn,Os,1,3,8,8,2,6,6,6,1.51,1.019,0.83,0.545,1.2645,0.6875,0.907489522,3.72571567,5.612394,5.43656,7.984418,89.456764,89.99057,89.998985,243.610517,P21,4,P4/nmm,129,5.856,4.416,1.1925,0.0515,1.963,5.5855,0.057,2.116,6.148,0.769,0.218,0.271,4.9375,0.664,1.03,5.856,1.5605,3.443,-0.026237917,-0.026321224,0.004608547,0.004608547,0.067833287,0.06777849,-0.012095447,0.011639625,0.026279571,0.004608547,0.067805888,0.011867536,0.026680602,0.068836596,6.507469825,24.22776372,-145.771819,-145.125541,-145.04235,-0.6463,-646.278,-161.5695,1
Comp_46,KYMnWO6,K,Y,Mn,W,1,3,8,8,2,6,6,6,1.51,1.019,0.83,0.6,1.2645,0.715,0.89540431,4.06537688,5.623921,5.458766,8.113106,89.443405,89.993317,90.007782,249.057877,P21,4,P4/nmm,129,9.607,4.533,0.093,0.018666667,1.962,5.585,0.055,2.114,6.15,0.77,0.205,0.245,4.947,0.72,1.1065,4.153,1.560666667,3.471,-0.021669579,-0.021581478,0.003601867,0.003601867,0.068766358,0.068807519,-0.009371825,0.008921626,0.021625529,0.003601867,0.068786938,0.009146725,0.021923434,0.069392402,6.597268366,24.93023858,-161.784554,-160.669761,-160.995291,-0.7893,-789.263,-197.31575,1
Comp_47,KYNiOsO6,K,Y,Ni,Os,1,3,8,8,2,6,6,6,1.51,1.019,0.69,0.545,1.2645,0.6175,0.939776316,3.76898461,5.525246786,5.394414,7.826764,89.690758,89.998085,90.009598,233.276982,P21,4,P4/nmm,129,0.198,1.709,1.2855,0.054083333,1.9635,5.59,0.059,2.116,6.151,0.776,0.339,0.44,8.224,0.67,1.0455,5.853,1.5585,3.44325,-0.024679244,-0.024805881,0.002825102,0.002825102,0.062701247,0.062594534,-0.012491825,0.011933763,0.024742563,0.002825102,0.062647891,0.012212794,0.024903325,0.063827193,6.352121592,21.98119657,-134.294095,-133.824261,-133.569035,-0.4698,-469.834,-117.4585,1
Comp_48,KYNiReO6,K,Y,Ni,Re,1,3,8,8,2,6,6,6,1.51,1.019,0.69,0.55,1.2645,0.62,0.938583706,4.4394361,5.533689,5.401135,7.862264,89.79467,89.993149,90.001236,234.987403,P21,4,P4/nmm,129,1.996,1.716,0.741,0.0155,1.963,5.59,0.059,2.115,6.151,0.774,0.336,0.4335,8.2305,0.63,0.965,4.566,1.558833333,3.457,-0.023115019,-0.023471311,0.001932235,0.001932235,0.062895696,0.062760457,-0.011625275,0.011158706,0.023293165,0.001932235,0.062828077,0.01139199,0.02337317,0.063852523,6.019301469,21.94145694,-141.138908,-140.552601,-140.310759,-0.5863,-586.307,-146.57675,1
Comp_49,KYNiWO6,K,Y,Ni,W,1,3,8,8,2,6,6,6,1.51,1.019,0.69,0.6,1.2645,0.645,0.926822006,3.28303481,5.517039,5.397778,7.922231,89.604393,90.008377,89.992035,235.916444,P21,4,P4/nmm,129,4.011,1.763,0.0355,0.030333333,1.963,5.591,0.058,2.112,6.144,0.765,0.337,0.438,8.2055,0.723,1.118,4.179,1.558166667,3.4725,-0.020706936,-0.020530126,0.003065795,0.003065795,0.061018359,0.061068273,-0.009151246,0.008651148,0.020618531,0.003065795,0.061043316,0.008901197,0.020845213,0.061688879,6.369995012,19.88225435,-150.656341,-149.760443,-149.79242,-0.8639,-863.921,-215.98025,1
Comp_50,KYVOsO6,K,Y,V,Os,1,3,8,8,2,6,6,6,1.51,1.019,0.64,0.545,1.2645,0.5925,0.951871249,4.828089,5.515476,5.398902,7.722846,89.947113,90.001694,89.991676,229.967052,P21,4,P4/nmm,129,1.933,1.224,1.5495,0.1035,1.964,5.594,0.064,2.111,6.138,0.765,0.507,0.9625,3.542,0.587,0.858,5.958,1.553166667,3.463916667,-0.022495877,-0.022302072,0.001344128,0.001344128,0.05611543,0.056116568,-0.011060249,0.010613794,0.022398974,0.001344128,0.056115999,0.010837022,0.022439268,0.057152833,6.115017687,17.81689793,-149.957425,-149.383296,-149.081462,-0.5741,-574.129,-143.53225,1
Comp_51,KYVReO6,K,Y,V,Re,1,3,8,8,2,6,6,6,1.51,1.019,0.64,0.55,1.2645,0.595,0.950647764,4.969,5.558746,5.421546,7.742746,89.685959,90.0084,89.966103,233.339569,P21,4,P4/nmm,129,0.126,1.4905,1.2965,0.01128925,1.964,5.5925,0.063,2.11,6.135,0.759,0.464,0.8625,3.495,0.564,0.8245,4.667,1.554833333,3.469583333,-0.025473881,-0.025309869,0.001358908,0.001358908,0.058426373,0.058581705,-0.011325622,0.010593974,0.025391875,0.001358908,0.058504039,0.010959798,0.025428212,0.059521758,6.12358603,17.98211935,-154.870277,-154.665305,-154.141136,-0.205,-204.972,-51.243,1
Comp_52,KYVWO6,K,Y,V,W,1,3,8,8,2,6,6,6,1.51,1.019,0.64,0.6,1.2645,0.62,0.938583706,5.25660844,5.590434,5.436364,7.921705,89.501198,90.007309,89.99649,240.744411,P21,4,P4/nmm,129,5.59,2.4475,0.2895,0.008833333,1.963,5.589,0.06,2.111,6.14,0.763,0.368,0.6285,3.47,0.703,1.074,4.183,1.556833333,3.479583333,-0.023400732,-0.023407919,0.00380797,0.00380797,0.062774095,0.062648261,-0.009403287,0.008945696,0.023404325,0.00380797,0.062711178,0.009174492,0.023712087,0.063378728,6.669140085,19.79879518,-163.450458,-162.732633,-162.635837,-0.7178,-717.825,-179.45625,1
Comp_53,LaDyMnNiO6,La,Dy,Mn,Ni,3,3,8,8,4,2,6,6,1.16,1.027,0.53,0.69,1.0935,0.61,0.881671622,5.90672975,5.312687,5.475003,7.596285,90,89.90303,90,220.952669,P21,4,P4/nmm,129,9.726,2.74,1.7255,0.059083333,2.031,5.69,0.65,0.301,6.7405,1.2765,0.365,0.592,4.888,0.371,0.502,8.2425,1.557166667,3.465666667,-0.009978106,0.009978085,-0.045544237,-0.045544237,0.015000403,-0.015000423,0.064763668,0.064763648,0.009978096,0.045544237,0.015000413,0.064763658,0.046624456,0.066478146,16.87145602,19.91559008,-148.95712,-148.98173,-148.97178,0.0246,24.61,6.1525,0
Comp_54,LaHoMnNiO6,La,Ho,Mn,Ni,3,3,8,8,4,2,6,6,1.16,1.015,0.53,0.69,1.0875,0.61,0.879506682,5.77579679,5.295591,5.479329,7.590484,90,89.859375,90,220.24697,P21,4,P4/nmm,129,9.73,2.739,1.726,0.059333333,2.0315,5.6905,0.653,0.334,6.84,1.266,0.365,0.592,4.888,0.371,0.501,8.242,1.557166667,3.466583333,-0.010244551,0.01024453,-0.04680086,-0.04680086,0.015938011,-0.015938031,0.067323864,0.067323844,0.01024454,0.04680086,0.015938021,0.067323854,0.047908988,0.069184694,17.42778063,20.61102944,-148.71233,-148.73697,-148.72502,0.0246,24.64,6.16,0
Comp_55,LaSnMnNiO6,La,Sn,Mn,Ni,3,2,8,8,4,3,6,6,1.16,0.81,0.53,0.69,0.985,0.61,0.842522299,7.26806404,5.319608,5.455153,7.624215,90,89.770271,90,221.247416,P21,4,P4/nmm,129,8.324,2.485,1.73,0.017083333,2.033,5.689,0.6705,1.368,1.1495,0.365,0.355,0.567,4.9265,0.362,0.478,8.224,1.566916667,3.428416667,-0.011870613,0.011870593,-0.044680458,-0.044680458,0.015991003,-0.015991023,0.060876469,0.060876449,0.011870603,0.044680458,0.015991013,0.060876459,0.04623045,0.062941685,19.71255473,19.87210394,-138.439344,-138.593517,-138.712355,0.273,273.011,68.25275,0
Comp_56,LuSnMnNiO6,Lu,Sn,Mn,Ni,3,2,8,8,4,3,6,6,0.977,0.81,0.53,0.69,0.67,0.61,0.728862974,6.01539941,5.144462,5.432067,7.434608,90,89.319283,90,207.745907,P21,4,P4/nmm,129,8.407,2.4255,1.736,0.027583333,0.3785,6.808,1.1985,1.3375,1.278,0.4325,0.354,0.566,4.939,0.366,0.485,8.233,1.562416667,3.45125,-0.024805646,0.024805626,-0.073511631,-0.073511631,0.017163426,-0.017163446,0.062839707,0.062839687,0.024805636,0.073511631,0.017163436,0.062839697,0.077584016,0.065141469,19.8699549,24.49238274,-139.074808,-139.656275,-139.144659,0.5815,581.467,145.36675,0
Comp_57,MgHfMnNiO6,Mg,Hf,Mn,Ni,2,4,8,8,4,2,6,6,0.89,0.83,0.53,0.69,0.86,0.61,0.797419392,5.07152952,5.071191,5.283676,7.25154,90,89.239235,90,194.284484,P21,4,P4/nmm,129,9.714,2.7285,1.7475,0.058,0.141,0.148,0,0.4875,0.8015,2.1735,0.369,0.588,4.886,0.375,0.5025,8.242,1.553333333,3.49325,0.023356384,-0.023356404,-0.03829746,-0.03829746,0.028130622,-0.028130642,0.081970906,0.081970886,0.023356394,0.03829746,0.028130632,0.081970896,0.044857737,0.086663488,22.53720109,26.23102169,-135.9452789,-136.3656428,-135.9633814,0.4204,420.364,105.09097,0
Comp_58,MgPbMnNiO6,Mg,Pb,Mn,Ni,2,4,8,8,4,2,6,6,0.89,0.94,0.53,0.69,0.915,0.61,0.817264671,4.81322573,5.181594,5.326352,7.384401,90,89.460655,90,203.793016,P21,4,P4/nmm,129,9.685,2.7115,1.745,0.058166667,0.1325,0.136,0,1.421,1.575,0.531,0.3685,0.58,4.875,0.369,0.486,8.219,1.565166667,3.42775,0.014004547,-0.014004567,-0.043127553,-0.043127553,0.020676223,-0.020676244,0.065280288,0.065280268,0.014004557,0.043127553,0.020676233,0.065280278,0.045344387,0.068476429,17.76951357,24.64003694,-114.9601228,-114.6497462,-112.9557474,-0.3104,-310.377,-77.59416,1
Comp_59,MgSnMnNiO6,Mg,Sn,Mn,Ni,2,4,8,8,4,2,6,6,0.89,0.81,0.53,0.69,0.85,0.61,0.79381116,5.5558842,5.074864,5.244988,7.377401,90,88.954155,90,196.336025,P21,4,P4/nmm,129,9.697,2.718,1.75,0.058083333,0.14,0.149,0,1.108,1.586,0.653,0.371,0.584,4.8845,0.372,0.4925,8.2305,1.559083333,3.4625,0.012902704,-0.012902725,-0.041973467,-0.041973467,0.026816804,-0.026816824,0.072506767,0.072506746,0.012902714,0.041973467,0.026816814,0.072506757,0.043911866,0.077306994,21.8404472,25.59045587,-114.9601228,-115.0192741,-115.0911651,0.131,131.042,32.7605625,0
Comp_60,MgZrMnNiO6,Mg,Zr,Mn,Ni,2,4,8,8,4,2,6,6,0.89,0.84,0.53,0.69,0.685,0.61,0.734275323,4.91974977,5.098169,5.310422,7.26122,90,89.195023,90,196.566736,P21,4,P4/nmm,129,9.722,2.7275,1.747,0.057583333,0.139,0.145,0,0.493,0.787,2.328,0.368,0.586,4.8845,0.374,0.498,8.237,1.555833333,3.480833333,0.022340425,-0.022340445,-0.039812528,-0.039812528,0.027971119,-0.027971139,0.080225144,0.080225123,0.022340435,0.039812528,0.027971129,0.080225134,0.045652299,0.084961498,21.46228491,25.79302808,-133.83208,-134.22937,-133.82239,0.3973,397.29,99.3225,0
Comp_61,NaLnCoOsO6,Na,Ln,Co,Os,1,3,8,8,2,6,6,6,1.18,1.019,0.745,0.545,1.0995,0.645,0.868330657,3.9394,5.482842,5.231877,7.594056,90.186409,90.126915,89.914322,217.837784,P21,4,P4/nmm,129,2.09,2.655,1.3075,0.011523583,0.0575,0.052,0,0.3655,6.782,1.164,0.323,0.4285,7.1485,0.673,1.0495,5.8665,1.558583333,3.4565,-0.046401002,-0.044367572,0.006080364,0.006080364,0.076793731,0.075551351,-0.021342389,0.018531581,0.045384287,0.006080364,0.076172541,0.019936985,0.045789784,0.078738423,14.49670627,29.8722019,-135.993006,-135.724007,-135.564258,-0.269,-268.999,-67.24975,1
Comp_62,NaLuCoWO6,Na,Lu,Co,W,1,3,8,8,2,6,6,6,1.18,0.977,0.745,0.6,1.0785,0.6725,0.849180804,3.6926,5.478875,5.242167,7.702079,89.835205,90.080963,90.13385,221.211044,P21,4,P4/nmm,129,5.947,2.7285,0.0445,0.012445833,0.055,0.05,0,0.3575,6.7735,1.152,0.3125,0.4095,7.1305,0.728,1.1225,4.1835,1.557583333,3.486416667,-0.039729074,-0.035998378,-0.000469173,-0.000469173,0.074486035,0.074097339,-0.018275,0.018527749,0.037863726,0.000469173,0.074291687,0.018401374,0.037866633,0.076536693,13.26261009,29.52230313,-152.113228,-151.452087,-151.51921,-0.594,-594.018,-148.5045,1
Comp_63,NaLuCrWO6,Na,Lu,Cr,W,1,3,8,8,2,6,6,6,1.18,0.977,0.8,0.6,1.0785,0.7,0.837789354,5.0693,5.446246,5.1871,8.089021,90.58947,90.0056,90.007759,228.504543,P21,4,P4/nmm,129,7.69,3.606,0.17,0.0159445,0.0555,0.051,0,0.364,6.779,1.166,0.3125,0.464,4.29,0.719,1.0995,4.1755,1.557666667,3.486,-0.041052183,-0.041186061,0.015660044,0.015660044,0.070955627,0.071073557,-0.025931833,0.025464714,0.041119122,0.015660044,0.071014592,0.025698273,0.044000218,0.075521345,16.22062359,27.56510833,-160.121415,-159.741868,-159.644306,-0.3795,-379.547,-94.88675,1
Comp_64,NaLuVWO6,Na,Lu,V,W,1,3,8,8,2,6,6,6,1.18,0.977,0.64,0.6,1.0785,0.62,0.871811257,5.5071342,5.512171,5.24837,7.72148,89.848915,89.99369,90.002243,223.380975,P21,4,P4/nmm,129,5.658,2.442,0.3215,0.008083333,0.053,0.048,0,0.355,6.762,1.147,0.38,0.6545,3.498,0.708,1.0795,4.19,1.5535,3.494,-0.039611245,-0.039806635,0.006117872,0.006117872,0.073650989,0.073625869,-0.016317855,0.015853808,0.03970894,0.006117872,0.073638429,0.016085831,0.04017746,0.075374878,13.21704189,27.76800746,-161.601814,-161.041454,-161.036016,-0.5604,-560.36,-140.09,1
Comp_65,NaYCoOsO6,Na,Y,Co,Os,1,3,8,8,2,6,6,6,1.18,1.019,0.745,0.545,1.0995,0.645,0.868330657,4.04941124,5.534597,5.292258,7.636555,90.345459,90.004761,89.995926,223.674557,P21,4,P4/nmm,129,2.127,2.67,1.3035,0.049666667,0.053,0.048,0,2.123,6.18,0.828,0.3195,0.423,7.14,0.672,1.047,5.859,1.557333333,3.450166667,-0.047013276,-0.047011438,0.010808964,0.010808964,0.06996731,0.070000858,-0.019716112,0.019141255,0.047012357,0.010808964,0.069984084,0.019428683,0.048238941,0.072630887,14.97752934,27.20441437,-139.072648,-138.813947,-138.680006,-0.2587,-258.701,-64.67525,1
Comp_66,NaYCoReO6,K,Y,Co,Re,1,3,8,8,2,6,6,6,1.18,1.019,0.745,0.55,1.0995,0.6475,0.867243885,4.67916681,5.518027,5.312512,7.698971,89.959007,89.878677,89.855766,225.690857,P21,4,P4/nmm,129,3.947,2.691,0.7555,0.016333333,0.0515,0.0465,0,2.1215,6.1765,0.8215,0.3135,0.4125,7.1465,0.6325,0.967,4.571,1.55725,3.463583333,-0.039949444,-0.041077325,0.006928095,0.006928095,0.067551564,0.067265534,-0.018566871,0.015866222,0.040513384,0.006928095,0.067408549,0.017216547,0.041101494,0.069572422,14.00942003,26.81365663,-145.77039,-145.473722,-145.256076,-0.2967,-296.668,-74.167,1
Comp_67,NaYCoWO6,Na,Y,Co,W,1,3,8,8,2,6,6,6,1.18,1.019,0.745,0.6,1.0995,0.6725,0.856523936,3.76935074,5.513083,5.318647,7.74134,89.973427,89.993622,90.00412,226.992627,P21,4,P4/nmm,129,5.954,2.734,0.043,0.026666667,0.051,0.046,0,2.12,6.176,0.818,0.311,0.407,7.126,0.727,1.119,4.18,1.558,3.479,-0.038930159,-0.03899444,0.003213103,0.003213103,0.067764552,0.067636007,-0.016577002,0.016126023,0.0389623,0.003213103,0.067700279,0.016351513,0.039094563,0.069646965,13.8034137,26.05576435,-155.244718,-154.666114,-154.655505,-0.5786,-578.604,-144.651,1
Comp_68,NaYCrReO6,Na,Y,Cr,Re,1,3,8,8,2,6,6,6,1.18,1.019,0.8,0.55,1.0995,0.675,0.855466499,5.1071,5.475451,5.295046,7.621663,89.928818,90.003891,90.000122,220.972929,P21,4,P4/nmm,129,1.816,2.702,1.556,0.038166667,0.052,0.047,0,2.121,6.176,0.824,0.407,0.703,4.249,0.574,0.838,4.66,1.5515,3.478333333,-0.03695199,-0.03683515,0.006813259,0.006813259,0.062312925,0.062387303,-0.014908591,0.014461515,0.03689357,0.006813259,0.062350114,0.014685053,0.03751741,0.064056128,12.72926989,24.83826791,-155.154132,-150.045767,-154.885633,-0.2685,-268.499,-67.12475,1
Comp_69,NaYCrWO6,Na,Y,Cr,W,1,3,8,8,2,6,6,6,1.18,1.019,0.8,0.6,1.0995,0.7,0.845033981,5.30226558,5.477715,5.271069,8.065459,90.377045,89.995949,89.990364,232.872278,P21,4,P4/nmm,129,7.689,3.583,0.197,0.009,0.052,0.048,0,2.122,6.174,0.823,0.312,0.47,4.28,0.715,1.093,4.171,1.558,3.478916667,-0.040084757,-0.040113936,0.014686372,0.014686372,0.064083261,0.064003374,-0.020497502,0.019985214,0.040099347,0.014686372,0.064043317,0.020241358,0.042704182,0.067165907,16.45022671,24.60051812,-163.19699,-162.885364,-162.788413,-0.3116,-311.626,-77.9065,1
Comp_70,NaYFeOsO6,Na,Y,Fe,Os,1,3,8,8,2,6,6,6,1.18,1.019,0.78,0.545,1.0995,0.6625,0.860779956,4.41713564,5.4882,5.323028,7.674098,89.976128,89.996536,89.99572,224.189874,P21,4,P4/nmm,129,14.94,4.233,1.949,0.191583333,0.053,0.047,0,2.122,6.175,0.817,0.378,0.557,5.838,0.62,0.9245,5.858,1.5535,3.461916667,-0.03854176,-0.038653633,0.005700003,0.005700003,0.063813844,0.063783008,-0.014791466,0.014320603,0.038597697,0.005700003,0.063798426,0.014556034,0.039016307,0.065437889,14.00142726,25.82345821,-143.08045,-143.110622,-142.942335,0.0302,30.172,7.543,0
Comp_71,NaYFeReO6,Na,Y,Fe,Re,1,3,8,8,2,6,6,6,1.18,1.019,0.78,0.55,1.0995,0.665,0.85971199,4.89785344,5.540253,5.290708,7.596417,90.17775,89.997887,89.994514,222.664053,P21,4,P4/nmm,129,5.903,3.747,0.859,0.008118667,0.052,0.0465,0,2.121,6.174,0.817,0.312,0.4255,6.0795,0.624,0.951,4.584,1.557666667,3.465833333,-0.036876256,-0.037470125,0.005178049,0.005178049,0.065244633,0.065129309,-0.018015453,0.017718848,0.03717319,0.005178049,0.065186971,0.01786715,0.037532096,0.067591244,14.4395016,26.93660171,-149.377594,-149.379287,-149.208981,0.0017,1.693,0.42325,0
Comp_72,NaYMnReO6,Na,Y,Mn,Re,1,3,8,8,2,6,6,6,1.18,1.019,0.83,0.55,1.0995,0.69,0.849176304,4.5779,5.555984,5.346961,7.774711,89.754997,90.01635,89.986839,230.96612,P21,4,P4/nmm,129,7.676,4.46,0.659,0.02289575,0.052,0.045,0,2.121,6.172,0.813,0.216,6.2165,4.951,0.6285,0.9575,4.5475,1.558833333,3.461166667,-0.03895475,-0.038973116,0.005273225,0.005273225,0.069153449,0.069030457,-0.017805236,0.017265856,0.038963933,0.005273225,0.069091953,0.017535546,0.039319142,0.07128249,15.03158949,28.85452105,-153.764318,-153.377732,-153.37734,-0.3866,-386.586,-96.6465,1
Comp_73,NaYNiOsO6,Na,Y,Ni,Os,1,3,8,8,2,6,6,6,1.18,1.019,0.69,0.545,1.0995,0.6175,0.880467426,4.04376751,5.491235,5.284251,7.592211,90.219383,90.002281,89.987083,220.302059,P21,4,P4/nmm,129,0.168,1.689,1.301,0.048,0.054,0.049,0,2.124,6.182,0.833,0.35,0.465,8.248,0.674,1.051,5.86,1.557,3.44975,-0.046440245,-0.046191181,0.008605597,0.008605597,0.068005014,0.068071717,-0.018646021,0.018106065,0.046315713,0.008605597,0.068038366,0.018376043,0.047108402,0.070476224,15.00234805,26.50012177,-135.842404,-135.593119,-135.455958,-0.2493,-249.285,-62.32125,1
Comp_74,NaYNiReO6,Na,Y,Ni,Re,1,3,8,8,2,6,6,6,1.51,1.019,0.69,0.55,1.2645,0.62,0.938583706,4.569,5.50458,5.304558,7.580082,90.126968,90.067429,88.652039,221.271625,P21,4,P4/nmm,129,1.964,0.002,0.003,0.014000167,0.053,0.049,0,2.122,6.175,0.837,0.3475,0.463,8.241,0.629,0.9865,4.543,1.558,3.464,0.056208602,-0.055470068,-0.018170753,-0.018170753,-0.062325086,0.063038427,-0.008424857,0.007845133,0.055839335,0.018170753,0.062681757,0.008134995,0.058721441,0.063207442,16.22362383,23.78043799,-142.22624,-142.226046,-142.073853,-0.0002,-0.194,-0.0485,0
Comp_75,NaYVOsO6,Na,Y,V,Os,1,3,8,8,2,6,6,6,1.18,1.019,0.64,0.545,1.0995,0.5925,0.891799053,5.11561365,5.467705,5.281967,7.62509,89.923912,89.999939,89.997589,220.214235,P21,4,P4/nmm,129,1.955,1.2275,1.562,0.104,0.05,0.0455,0,2.121,6.176,0.829,0.516,0.9765,3.56,0.592,0.866,5.968,1.552,3.4705,-0.03892332,-0.038873782,0.007644554,0.007644554,0.062974156,0.062981002,-0.015622342,0.015062584,0.038898551,0.007644554,0.062977579,0.015342463,0.039642609,0.064819492,12.18482178,23.16959838,-151.429592,-151.012019,-150.51519,-0.4176,-417.573,-104.39325,1
Comp_76,NaYVReO6,Na,Y,V,Re,1,3,8,8,2,6,6,6,1.18,1.019,0.64,0.55,1.0995,0.595,0.890652782,5.1987,5.552994,5.333865,7.717319,89.578789,89.993279,90.007973,228.572508,P21,4,P4/nmm,129,0.17,0.011,0.011,0.04,0.05,0.045,0,2.12,6.1705,0.82,0.472,0.878,3.511,0.567,0.828,4.685,1.554166667,3.475333333,-0.036309407,-0.036086978,0.005403953,0.005403953,0.061882302,0.061864009,-0.016401503,0.015938752,0.036198193,0.005403953,0.061873155,0.016170127,0.036599342,0.063951234,12.01894972,23.7412993,-156.223412,-156.165557,-155.935528,-0.0579,-57.855,-14.46375,0
Comp_77,NaYVWO6,Na,Y,V,W,1,3,8,8,2,6,6,6,1.18,1.019,0.64,0.6,1.0995,0.62,0.879350081,5.5812,5.542888,5.327373,7.767865,89.791664,90.000778,90.003578,229.375996,P21,4,P4/nmm,129,5.636,0.029,0.006,0.00354525,0.049,0.044,0,2.119,6.171,0.819,0.379,0.6525,3.4915,0.706,1.0755,4.1895,1.556166667,3.485583333,-0.037595194,-0.037740978,0.007293404,0.007293404,0.065457533,0.06551628,-0.015445206,0.015033955,0.037668086,0.007293404,0.065486907,0.015239581,0.038367675,0.067236744,13.66676059,24.23501149,-164.721777,-164.292366,-164.205545,-0.4294,-429.411,-107.35275,1
Comp_78,NdSnMnNiO6,Nd,Sn,Mn,Ni,3,2,8,8,4,3,6,6,1.109,0.81,0.53,0.69,0.67,0.61,0.728862974,5.91228044,5.283393,5.461783,7.570332,90,89.681328,90,218.451764,P21,4,P4/nmm,129,8.353,2.4865,1.731,0.01825,2.089,5.905,0.8475,1.3635,1.1715,0.376,0.356,0.5675,4.926,0.3635,0.481,8.2275,1.565666667,3.434583333,-0.015478583,0.015478563,-0.054852743,-0.054852743,0.016978746,-0.016978767,0.061466574,0.061466554,0.015478573,0.054852743,0.016978756,0.061466564,0.056994821,0.063768462,19.94102255,21.09869395,-137.900128,-138.562593,-138.130183,0.6625,662.465,165.61625,0
Comp_79,PbDyMnNiO6,Pb,Dy,Mn,Ni,2,4,8,8,4,2,6,6,1.29,1.027,0.53,0.69,1.1585,0.61,0.905125134,4.62507145,5.281211,5.46915,7.560022,90,89.826607,90,218.360649,P21,4,P4/nmm,129,8.202,2.6335,1.722,-0.023166667,0.312,6.78,1.332,1.675,1.148,0.2965,0.366,0.593,4.8855,0.362,0.479,8.218,1.565333333,3.430166667,-0.017787378,0.017787358,-0.066215605,-0.066215605,0.010271954,-0.010271974,0.049703668,0.049703648,0.017787368,0.066215605,0.010271964,0.049703658,0.068563086,0.050753984,13.70197866,22.75764512,-132.02231,-132.0422,-132.13557,0.1133,113.26,28.315,0
Comp_80,PbSmMnNiO6,Pb,Sm,Mn,Ni,2,4,8,8,4,2,6,6,1.29,1.079,0.53,0.69,1.1845,0.61,0.914506538,4.56267026,5.347389,5.465285,7.600389,90,89.938324,90,222.121245,P21,4,P4/nmm,129,8.179,2.6345,1.72,-0.024333333,2.122,5.9945,0.9,1.6785,1.1105,0.283,0.366,0.595,4.885,0.362,0.48,8.2175,1.566333333,3.4255,-0.013961419,0.013961399,-0.054764078,-0.054764078,0.010582971,-0.010582991,0.046489824,0.046489804,0.013961409,0.054764078,0.010582981,0.046489814,0.056515707,0.04767916,14.05651036,19.63662303,-132.7705,-132.79897,-132.92617,0.1557,155.67,38.9175,0
Comp_81,PbTmMnNiO6,Pb,Tm,Mn,Ni,2,4,8,8,4,2,6,6,1.29,0.994,0.53,0.69,1.142,0.61,0.89917155,4.59111929,5.245421,5.461361,7.541502,90,89.75486,90,216.040463,P21,4,P4/nmm,129,8.218,2.6325,1.723,-0.02225,0.412,7.0855,1.3305,1.674,1.1665,0.303,0.366,0.593,4.8865,0.363,0.479,8.219,1.564916667,3.433166667,-0.019850496,0.019850475,-0.070594096,-0.070594096,0.010787781,-0.010787801,0.050059113,0.050059093,0.019850485,0.070594096,0.010787791,0.050059103,0.073331904,0.051208303,13.55164832,23.59916161,-131.14816,-131.16285,-131.23338,0.0852,85.22,21.305,0
Comp_82,RbTmCrReO6,Rb,Tm,Cr,Re,1,3,8,8,2,6,6,6,1.61,0.994,0.8,0.55,1.302,0.675,0.926187857,4.78750224,5.555265,5.416551,7.805361,89.571419,89.995331,90.002167,234.859667,P21,4,P4/nmm,129,1.815,0.025,0.019,0.040666667,1.948,5.367,0.072,0.366,6.929,1.179,0.39,0.661,4.209,0.5655,0.8245,4.637,1.555,3.470416667,-0.019519594,-0.019601245,-0.000543728,-0.000543728,0.064939418,0.064852263,-0.008137923,0.007715566,0.01956042,0.000543728,0.06489584,0.007926745,0.019567975,0.065378157,3.987096749,19.55929971,-148.710097,-148.358949,-147.662418,-0.3511,-351.148,-87.787,1
Comp_83,RbTmVReO6,Rb,Tm,V,Re,1,3,8,8,2,6,6,6,1.61,0.994,0.64,0.55,1.302,0.595,0.964282987,4.83630304,5.580964,5.43045,7.800272,89.413803,90.005226,90.00602,236.391603,P21,4,P4/nmm,129,0.111,0.015,0.013,0.038333333,1.948,5.367,0.072,0.362,6.912,1.1655,0.446,0.8145,3.453,0.562,0.8195,4.652,1.556666667,3.46875,-0.021717632,-0.021646847,-0.003750536,-0.003750536,0.066930061,0.0670441,-0.011076857,0.010663244,0.02168224,0.003750536,0.066987081,0.01087005,0.022004227,0.067863296,4.141509999,18.73270437,-149.877288,-149.570408,-148.861621,-0.3069,-306.88,-76.72,1
Comp_84,RbYCoOsO6,Rb,Y,Co,Os,1,3,8,8,2,6,6,6,1.61,1.019,0.745,0.545,1.3145,0.645,0.944546657,3.7956251,5.573987,5.438777,8.065843,89.48114,89.997162,90.004234,244.511435,P21,4,P4/nmm,129,2.151,0.009,0.003,0.052333333,1.946,5.359,0.061,2.113,6.138,0.7555,0.301,0.379,7.119,0.666,1.037,5.85,1.560666667,3.438333333,-0.018676198,-0.018731083,0.003059342,0.003059342,0.06276611,0.062704315,-0.01177491,0.01124403,0.018703641,0.003059342,0.062735213,0.01150947,0.018952196,0.063782245,4.555538361,20.95866438,-136.326282,-135.673423,-135.323785,-0.6529,-652.859,-163.21475,1
Comp_85,RbYCrOsO6,Rb,Y,Cr,Os,1,3,8,8,2,6,6,6,1.61,1.019,0.8,0.545,1.3145,0.6725,0.931703624,4.63906102,5.541645,5.469989,7.79583,89.799263,90.002335,89.998795,236.311477,P21,4,P4/nmm,129,0.104,0.027,0.02,0.113916667,1.947,5.366,0.067,2.108,6.1245,0.739,0.394,0.675,4.195,0.608,0.907,5.872,1.554833333,3.461416667,-0.013100061,-0.013050465,0.002344241,0.002344241,0.052065763,0.052132522,-0.002095623,0.00165556,0.013075263,0.002344241,0.052099142,0.001875592,0.013283748,0.052132893,4.121295194,15.97292481,-146.728662,-146.420026,-145.676002,-0.3086,-308.636,-77.159,1
Comp_86,RbYCrReO6,Rb,Y,Cr,Re,1,3,8,8,2,6,6,6,1.61,1.019,0.8,0.55,1.3145,0.675,0.930553373,4.82182462,5.585967,5.476517,7.903921,89.673279,90.004204,89.995567,241.789994,P21,4,P4/nmm,129,9.814,3.12,1.524,0.028583333,1.947,5.364,0.066,2.1125,6.14,0.758,0.36,0.584,4.181,0.573,0.834,4.606,1.5575,3.462416667,-0.0173564,-0.01723867,0.00092116,0.00092116,0.05930611,0.059420871,-0.007241093,0.006722748,0.017297535,0.00092116,0.059363491,0.00698192,0.017322046,0.059772663,4.197405023,20.22610434,-151.998971,-151.956592,-151.203142,-0.0424,-42.379,-10.59475,0
Comp_87,RbYCrWO6,Rb,Y,Cr,W,1,3,8,8,2,6,6,6,1.61,1.019,0.8,0.6,1.3145,0.7,0.919205161,4.769753,5.750408,5.577484,7.942705,88.978348,89.639748,85.890236,254.046185,P21,4,P4/nmm,129,7.642,3.6135,0.1525,0.012416667,1.945,5.3605,0.06,2.1105,6.136,0.75,0.3015,0.4345,4.2685,0.7095,1.0885,4.1565,1.558916667,3.469,-0.012734421,-0.025818175,-0.003786491,-0.003786491,0.072998724,0.065335211,-0.010446506,0.000503165,0.019276298,0.003786491,0.069166968,0.005474836,0.019644673,0.069383307,4.527034289,23.64128642,-160.870829,-159.785194,-159.91859,-0.9522,-952.239,-238.05975,1
Comp_88,RbYNiOsO6,Rb,Y,Ni,Os,1,3,8,8,2,6,6,6,1.61,1.019,0.69,0.545,1.3145,0.6175,0.957748706,3.80501909,5.541399,5.432238,8.002809,89.400063,90.001518,89.998825,240.888886,P21,4,P4/nmm,129,0.197,1.712,1.2805,0.057166667,1.946,5.36,0.062,2.114,6.141,0.76,0.332,0.4185,8.212,0.667,1.0385,5.8525,1.561666667,3.437916667,-0.017077846,-0.017118597,-0.0001467,-0.0001467,0.060088218,0.060032855,-0.011001141,0.010503492,0.017098222,0.0001467,0.060060537,0.010752316,0.017098851,0.061015411,4.150239692,20.25002835,-132.975012,-132.322494,-131.931912,-0.6525,-652.518,-163.1295,1
Comp_89,RbYVOsO6,Rb,Y,V,Os,1,3,8,8,2,6,6,6,1.61,1.019,0.64,0.545,1.3145,0.5925,0.970074945,4.9442954,5.547401,5.467421,7.732916,89.862808,90.051514,89.928001,234.538185,P21,4,P4/nmm,129,1.677,0.013,0.0055,0.061333333,1.947,5.368,0.07,2.106,6.1175,0.736,0.506,0.964,3.5335,0.58,0.842,5.969,1.5565,3.456916667,-0.013764077,-0.013312434,-0.003518753,-0.003518753,0.052887963,0.050761631,-0.009850152,0.007808387,0.013538256,0.003518753,0.051824797,0.00882927,0.013988066,0.052571528,4.12364645,13.20706903,-148.186642,-147.93029,-147.256791,-0.2564,-256.352,-64.088,1
Comp_90,RbYVReO6,Rb,Y,V,Re,1,3,8,8,2,6,6,6,1.61,1.019,0.64,0.55,1.3145,0.595,0.968828062,4.99289343,5.59147,5.495756,7.784238,89.55761,89.997604,89.993721,239.197472,P21,4,P4/nmm,129,0.1,0.015,0.013,0.03725,1.947,5.366,0.068,2.106,6.115,0.7275,0.451,0.832,3.463,0.562,0.8215,4.6505,1.555333333,3.4645,-0.01646484,-0.016357156,-0.003503475,-0.003503475,0.054854876,0.055008989,-0.009060819,0.00872014,0.016410998,0.003503475,0.054931933,0.00889048,0.016780799,0.055646724,4.101206462,14.63133562,-153.46324,-153.205256,-152.423246,-0.258,-257.984,-64.496,1
Comp_91,RbYVWO6,Rb,Y,V,W,1,3,8,8,2,6,6,6,1.61,1.019,0.64,0.6,1.3145,0.62,0.956533289,5.2468954,5.616926,5.493454,8.005061,89.32872,90.004242,89.991096,246.989817,P21,4,P4/nmm,129,5.576,2.4785,0.255,0.00775,1.946,5.363,0.065,2.107,6.126,0.741,0.355,0.5975,3.4525,0.702,1.075,4.175,1.560083333,3.475333333,-0.017075003,-0.017063643,0.000332231,0.000332231,0.060998031,0.060866002,-0.007471321,0.006815538,0.017069323,0.000332231,0.060932017,0.007143429,0.017072556,0.061349322,4.74191969,17.5334363,-162.1285,-161.214946,-161.075617,-0.9136,-913.554,-228.3885,1
Comp_92,RbYVZrO6,Rb,Y,V,Zr,1,3,8,8,4,4,6,6,1.51,1.019,0.64,0.6,1.2645,0.62,0.938583706,4.2053,5.668517,5.549196,7.947283,90.340477,90.001205,89.999603,249.98304,P21,4,P4/nmm,129,1.934,0.011,0.002,0.011,1.947,5.359,0.065,2.108,6.126,0.73,0.529,1.019,3.433,2.189,6.369,1.522,1.562666667,3.467333333,-0.015347342,-0.015327861,0.003613165,0.003613165,0.059362457,0.059356153,-0.002498437,0.001985326,0.015337602,0.003613165,0.059359305,0.002241882,0.015757442,0.059401626,4.202914666,18.13834131,-159.095048,-158.388929,-158.187448,-0.7061,-706.119,-176.52975,1
Comp_93,SmBaMnNiO6,Sm,Ba,Mn,Ni,3,2,8,8,4,3,6,6,1.079,1.42,0.53,0.69,0.975,0.61,0.838914066,3.34375309,5.472917,5.426571,7.669458,90,90.079865,90,227.776333,P21,4,P4/nmm,129,7.917,2.599,1.5755,-0.040833333,2.1015,5.968,0.778,2.006,5.627,0.369,0.376,0.607,4.895,0.387,0.542,8.2385,1.564,3.428666667,0.010383154,-0.010383174,-0.013372513,-0.013372513,0.00594257,-0.00594259,0.001837508,0.001837488,0.010383164,0.013372513,0.00594258,0.001837498,0.016930275,0.006220182,3.592172526,2.35371764,-138.675454,-138.313298,-138.038556,-0.3622,-362.156,-90.539,1
Comp_94,SmCaMnNiO6,Sm,Ca,Mn,Ni,3,2,8,8,4,3,6,6,1.079,1.12,0.53,0.69,0.825,0.61,0.784790578,3.32055341,5.289784,5.393883,7.49172,90,90.132957,90,213.75674,P21,4,P4/nmm,129,7.866,2.5095,1.573,-0.028916667,2.121,5.9955,0.901,2.031,5.868,0.2825,0.382,0.62,4.8915,0.3925,0.554,8.241,1.560666667,3.442,-0.011143595,0.011143574,-0.05240863,-0.05240863,0.012456761,-0.012456782,0.049556758,0.049556738,0.011143584,0.05240863,0.012456772,0.049556748,0.053580258,0.051098361,14.0288083,19.33451729,-140.184829,-140.125593,-140.089565,-0.0592,-59.236,-14.809,0
Comp_95,SmSnMnNiO6,Sm,Sn,Mn,Ni,3,2,8,8,4,3,6,6,1.079,0.81,0.53,0.69,0.67,0.61,0.728862974,5.89300507,5.248804,5.467543,7.538058,90,89.62249,90,216.32296,P21,4,P4/nmm,129,8.363,2.4715,1.734,0.020333333,2.128,6.002,0.9405,1.357,1.1945,0.388,0.355,0.566,4.9275,0.3625,0.478,8.225,1.56475,3.437333333,-0.017907785,0.017907765,-0.060888987,-0.060888987,0.01713889,-0.017138911,0.062394787,0.062394767,0.017907775,0.060888987,0.017138901,0.062394777,0.063467765,0.064705874,20.04883174,22.07621224,-138.270836,-138.932353,-138.457869,0.6615,661.517,165.37925,0
Comp_96,SrCeMnNiO6,Sr,Ce,Mn,Ni,2,4,8,8,4,2,6,6,1.26,0.97,0.53,0.69,0.75,0.61,0.757728834,4.98498381,5.355428,5.422488,7.677805,90,89.914017,90,222.961238,P21,4,P4/nmm,129,9.691,2.698,1.727,0.058833333,2.005,5.776,0.25,1.962,5.632,0.7025,0.367,0.596,4.902,0.368,0.502,8.237,1.56175,3.44525,-0.006356178,0.006356158,-0.029222694,-0.029222694,0.002251705,-0.002251725,0.046756409,0.046756388,0.006356168,0.029222694,0.002251715,0.046756399,0.029905965,0.046810587,11.93524641,20.18777239,-140.62841,-140.96583,-140.78066,0.3374,337.42,84.355,0
Comp_97,SrDyMnNiO6,Sr,Dy,Mn,Ni,2,3,8,8,4,3,6,6,1.26,1.027,0.53,0.69,0.7785,0.61,0.768012297,3.17801675,5.290988,5.399713,7.606609,90,90.094727,90,217.319119,P21,4,P4/nmm,129,7.893,2.531,1.5755,-0.032416667,2.007,5.781,0.265,0.3,6.74,1.284,0.379,0.613,4.89,0.389,0.545,8.236,1.560833333,3.441666667,-0.008838088,0.008838068,-0.034135158,-0.034135158,0.00994643,-0.00994645,0.059579208,0.059579188,0.008838078,0.034135158,0.00994644,0.059579198,0.035260752,0.060403746,14.11411041,17.33791473,-139.362379,-139.132734,-139.119119,-0.2296,-229.645,-57.41125,1
Comp_98,SrGdMnNiO6,Sr,Gd,Mn,Ni,2,3,8,8,4,3,6,6,1.26,1.053,0.53,0.69,0.7915,0.61,0.772702999,3.24881985,5.325048,5.382671,7.624166,90,90.123894,90,218.530826,P21,4,P4/nmm,129,7.884,2.5325,1.5725,-0.032666667,2.006,5.7785,0.259,0.226,6.532,1.209,0.38,0.615,4.8925,0.3905,0.55,8.2395,1.561166667,3.4405,-0.00776916,0.007769139,-0.02938304,-0.02938304,0.00744445,-0.00744447,0.052030973,0.052030953,0.007769149,0.02938304,0.00744446,0.052030963,0.030392807,0.052560833,12.70024013,15.61520298,-139.355712,-139.166269,-139.116406,-0.1894,-189.443,-47.36075,1
Comp_99,SrHfMnNiO6,Sr,Hf,Mn,Ni,2,4,8,8,4,2,6,6,1.26,0.83,0.53,0.69,0.68,0.61,0.732471206,4.57160144,5.105904,5.438514,7.640201,90,89.893372,90,212.156769,P21,4,P4/nmm,129,9.714,2.7155,1.735,0.06175,2.012,5.789,0.2875,0.4655,0.7465,2.0525,0.364,0.582,4.899,0.368,0.487,8.231,1.55625,3.475833333,-0.009222155,0.009222135,-0.04369393,-0.04369393,0.019806443,-0.019806463,0.090746394,0.090746373,0.009222145,0.04369393,0.019806453,0.090746383,0.04465655,0.092882731,20.38344112,25.38031002,-142.27581,-142.63538,-142.07693,0.3596,359.57,89.8925,0
Comp_100,SrHoMnNiO6,Sr,Ho,Mn,Ni,2,3,8,8,4,3,6,6,1.26,1.015,0.53,0.69,0.7725,0.61,0.765847357,3.13239656,5.272982,5.401815,7.607075,90,90.050705,90,216.677362,P21,4,P4/nmm,129,7.899,2.531,1.5755,-0.032083333,2.007,5.7815,0.2665,0.333,6.8405,1.2745,0.379,0.6135,4.89,0.389,0.5435,8.2345,1.560666667,3.4425,-0.008997053,0.008997033,-0.035801683,-0.035801683,0.011017535,-0.011017556,0.062815274,0.062815254,0.008997043,0.035801683,0.011017546,0.062815264,0.036914865,0.063774162,14.49091546,18.16050997,-139.352528,-139.104507,-139.104088,-0.248,-248.021,-62.00525,1
Comp_101,SrSmMnNiO6,Sr,Sm,Mn,Ni,2,3,8,8,4,3,6,6,1.26,1.079,0.53,0.69,0.8045,0.61,0.777393701,3.28352523,5.378012,5.363608,7.620911,90,90.176399,90,219.828326,P21,4,P4/nmm,129,7.86,2.5405,1.564,-0.033416667,2.004,5.775,0.25,2.112,5.983,0.847,0.381,0.617,4.898,0.394,0.561,8.2485,1.561666667,3.439,-0.006890949,0.006890929,-0.020753026,-0.020753026,0.003126889,-0.003126909,0.03795691,0.03795689,0.006890939,0.020753026,0.003126899,0.0379569,0.02186717,0.03808548,11.20879387,11.83548952,-139.126709,-138.968997,-138.894813,-0.1577,-157.712,-39.428,1
Comp_102,SrSnMnNiO6,Sr,Sn,Mn,Ni,2,4,8,8,4,2,6,6,1.26,0.81,0.53,0.69,0.67,0.61,0.728862974,4.90045524,5.175667,5.408703,7.669438,90,89.959877,90,214.695492,P21,4,P4/nmm,129,9.7,2.7155,1.736,0.06025,2.0115,5.789,0.289,1.1045,1.4605,0.573,0.365,0.58,4.888,0.366,0.4805,8.221,1.563333333,3.440916667,-0.009190591,0.009190571,-0.04161308,-0.04161308,0.011012884,-0.011012904,0.077018496,0.077018476,0.009190581,0.04161308,0.011012894,0.077018486,0.042615903,0.07780187,19.59286059,25.53009426,-121.27,-121.28573,-121.33538,0.0654,65.38,16.345,0
Comp_103,SrTmMnNiO6,Sr,Tm,Mn,Ni,2,3,8,8,4,3,6,6,1.26,0.81,0.53,0.69,0.67,0.61,0.728862974,3.09438809,5.238081,5.413612,7.589203,90,89.93026,90,215.206425,P21,4,P4/nmm,129,7.905,2.5295,1.5765,-0.03175,2.008,5.783,0.271,0.401,7.051,1.2945,0.379,0.6125,4.889,0.388,0.541,8.233,1.5605,3.44425,-0.009532538,0.009532518,-0.039686926,-0.039686926,0.013581628,-0.013581648,0.069108442,0.069108422,0.009532528,0.039686926,0.013581638,0.069108432,0.040815698,0.070430365,15.80216055,19.5542113,-139.268535,-138.976342,-138.994933,-0.2736,-273.602,-68.4005,1
Comp_104,SrZrMnNiO6,Sr,Zr,Mn,Ni,2,4,8,8,4,2,6,6,1.26,0.84,0.53,0.69,1.05,0.61,0.86597581,4.397399,5.140871,5.459091,7.638452,90,89.822144,90,214.368149,P21,4,P4/nmm,129,9.72,2.7155,1.7345,0.060916667,2.011,5.787,0.2815,0.463,0.7425,2.1945,0.364,0.5825,4.897,0.367,0.486,8.229,1.558583333,3.464916667,-0.008882025,0.008882005,-0.04413077,-0.04413077,0.020083843,-0.020083863,0.08854689,0.08854687,0.008882015,0.04413077,0.020083853,0.08854688,0.04501572,0.090795986,19.34991071,24.44389135,-140.1315122,-140.4793379,-139.9548439,0.3478,347.826,86.956425,0
Comp_105,TmSnMnNiO6,Tm,Sn,Mn,Ni,3,2,8,8,4,3,6,6,0.81,0.81,0.53,0.69,0.67,0.61,0.728862974,5.99582848,5.164474,5.442984,7.444662,90,89.433578,90,209.260322,P21,4,P4/nmm,129,8.417,2.436,1.736,0.026583333,0.4285,7.1355,1.3935,1.341,1.2625,0.424,0.354,0.5655,4.936,0.365,0.484,8.232,1.562833333,3.448666667,-0.02370941,0.02370939,-0.072645219,-0.072645219,0.017175755,-0.017175776,0.063557253,0.063557233,0.0237094,0.072645219,0.017175766,0.063557243,0.076416383,0.065837148,19.99477327,24.4918935,-138.935591,-139.538744,-139.01689,0.6032,603.153,150.78825,0
Comp_106,ZnCeMnNiO6,Zn,Ce,Mn,Ni,2,4,8,8,4,2,6,6,0.9,0.97,0.53,0.69,0.75,0.61,0.757728834,4.58941393,5.227612,5.457816,7.504312,90,89.769859,90,214.106352,P21,4,P4/nmm,129,9.714,2.717,1.746,0.0525,0.456,0.455,9.8885,1.969,5.6395,0.771,0.359,0.571,4.868,0.358,0.469,8.2065,1.56175,3.440833333,0.0346232,-0.03462322,0.102411883,0.102411883,0.018474552,-0.018474572,0.044619957,0.044619936,0.03462321,0.102411883,0.018474562,0.044619946,0.108106246,0.048293365,15.34569117,21.15923982,-127.79361,-128.27014,-128.23773,0.4765,476.53,119.1325,0
Comp_107,ZnSnMnNiO6,Zn,Sn,Mn,Ni,2,4,8,8,4,2,6,6,0.9,0.81,0.53,0.69,0.855,0.61,0.795615276,4.96867715,5.112339,5.204982,7.396555,90,89.281883,90,196.80418,P21,4,P4/nmm,129,9.72,2.7405,1.755,0.05175,0.4335,0.44,9.8885,1.104,1.596,0.662,0.365,0.5725,4.8655,0.366,0.4795,8.2195,1.560583333,3.445583333,0.025401875,-0.025401895,-0.022313138,-0.022313138,0.026532319,-0.026532339,0.069208368,0.069208348,0.025401885,0.022313138,0.026532329,0.069208358,0.033810233,0.074119912,21.99697824,25.0010779,-108.3336826,-108.4392528,-108.4063195,0.1056,105.57,26.3925575,0