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,Energy,Fermi_energy,_cell_length_a,_cell_length_b,_cell_length_c,_cell_angle_alpha,_cell_angle_beta,_cell_angle_gamma,_cell_volume,space_group_LS,Space_group_No_LS,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,Q_R-,Q_R+,Q_T,Q_AFE_(A),Q_AFE_(O),CD_(2D),CD_(3D),target_label
Comp_0,BaCeMnNiO6_C,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,-143.2352,4.97262319,5.518559,5.518564,7.536327,90.198578,90.107948,88.998055,229.478362,P-1,2,P42/mmc,131,9.687,2.7435,1.713,0.051,2.009,5.635,0.389,1.954,5.617,0.676,0.3625,0.5825,4.882,0.371,0.503,8.2385,1.563666667,3.435166667,-0.004050736,0.004050736,-0.007882209,-0.007882209,-0.008241001,0.00824096,-0.017914157,0.017914117,0.004050736,0.007882209,0.008240981,0.017914137,0.008862149,0.019718774,13.66974434,4.602607902,0.00487,0.25501,0,1.18514,0,0.25479,0,0
Comp_1,BaCeMnNiO6_L,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,-144.012555,4.95206467,5.378012,5.363608,7.620911,90,90.176399,90,219.828326,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,-0.005673237,0.005673217,0.036093102,0.036093082,0.00552115,0.013704444,0.005673227,0.036093092,0.014774806,0.03653624,10.26580409,15.88710772,0,0.82939,0.7138,0.726945,0.80275,0.00593,0,1
Comp_2,BaCeMnNiO6_R,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,-143.235174,4.78267661,5.452086,5.561969,7.702207,90.004288,90.265579,90.00489,233.561781,Pc,7,F-4 3m,216,9.689,2.7185,1.732,0.0515,2.011,5.647,0.413,1.959,5.614,0.726,0.3505,0.557,4.865,0.352,0.456,8.192,1.565166667,3.430666667,0.000183253,0.000222353,-0.017955135,-0.017955135,0.018171586,0.018228116,-0.051865952,0.051850114,0.000202803,0.017955135,0.018199851,0.051858033,0.017956281,0.054958986,9.40366622,7.278860534,0,0.6697,1.3384,0.36965,0,0,0.1274,2
Comp_3,BaHfMnNiO6_L,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,-141.3711003,4.41581411,5.481362,5.490954,7.589968,90,89.800896,90,228.440791,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-06,0.093872498,0.089676372,0.019173266,0.129822562,6.65626512,32.34218866,0,1.49716,0.87948,0.414095,1.16537,0.07588,0,1
Comp_4,BaHfMnNiO6_L,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,-141.3711003,4.41747957,5.481362,5.490954,7.589968,90,89.800896,90,228.440791,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-06,0.093872498,0.089676372,0.019173266,0.129822562,6.660802058,32.33221515,0,1.49716,0.87948,0.414095,1.16537,0.07588,0,1
Comp_5,BaHfMnNiO6_R,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,-140.8621559,4.37974503,5.338003,5.457809,7.74534,89.999405,89.463219,90.001595,225.641305,Pc,7,F-4 3m,216,9.704,2.737,1.746,0.0545,2.012,5.647,0.425,0.496,0.717,2.138,0.341,0.532,4.853,0.345,0.432,8.1725,1.560333333,3.4555,-0.003434401,-0.003383693,-0.013332555,-0.013332555,-0.032236301,-0.032238186,-0.056936956,0.056950544,0.003409047,0.013332555,0.032237243,0.05694375,0.013761491,0.065435697,12.00480139,24.12219138,0,1.7417,1.0197,5.22025,0,0,0.16965,2
Comp_6,BaHfMnNiO6_R,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,-140.8621559,4.3796295,5.338003,5.457809,7.74534,89.999405,89.463219,90.001595,225.641305,Pc,7,F-4 3m,216,9.704,2.737,1.746,0.0545,2.012,5.647,0.425,0.496,0.717,2.138,0.341,0.532,4.853,0.345,0.432,8.1725,1.560333333,3.4555,-0.003434401,-0.003383693,-0.013332555,-0.013332555,-0.032236301,-0.032238186,-0.056936956,0.056950544,0.003409047,0.013332555,0.032237243,0.05694375,0.013761491,0.065435697,12.00182369,24.12709884,0,1.7417,1.0197,5.22025,0,0,0.16965,2
Comp_7,BaPbMnNiO6_R,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,-120.0465584,3.88960891,5.432747,5.485907,7.833626,89.999069,89.733009,90.000908,233.467301,Pc,7,F-4 3m,216,9.679,2.706,1.7395,0.059,2.011,5.645,0.397,1.465,1.412,0.412,0.35,0.547,4.852,0.349,0.44,8.168,1.5715,3.3935,-0.000411586,-0.00041275,-0.005674763,-0.005674763,-0.020544019,-0.02060659,-0.04275169,0.042756334,0.000412168,0.005674763,0.020575304,0.042754012,0.005689711,0.047447325,8.219798535,20.39482673,0,1.3724,0.8211,5.30005,0,0,0.14735,2
Comp_8,BaSmMnNiO6_L,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,-135.469,3.34403418,5.472462,5.426559,7.669853,90,90.079407,90,227.768627,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,-0.010377344,0.010377324,0.013385944,0.013385924,0.005949282,0.001842874,0.010377334,0.013385934,0.006228173,0.016937305,9.145335145,2.178423487,0,0.11138,0.62849,0.192155,0.65551,0.0053,0,1
Comp_9,BaSnMnNiO6_L,Ba,Sn,Mn,Ni,2,4,8,8,4,2,6,6,1.42,0.81,0.53,0.69,0.67,0.61,0.728862974,-135.468,4.62848666,5.181285,5.379873,8.38648,90,91.280838,90,233.711846,P21,4,P4/nmm,129,9.637,2.681,1.7185,0.063083333,2.011,5.618,0.3995,1.107,1.4695,0.575,0.363,0.566,4.8925,0.381,0.484,8.239,1.569666667,3.432833333,-0.011355652,0.011355632,-0.02081439,-0.02081439,0.020344929,-0.020344949,0.074467006,0.074466986,0.011355642,0.02081439,0.020344939,0.074466996,0.023710534,0.077196179,22.29828621,24.0158606,0,1.38982,1.53996,0.53078,1.41731,0.06669,0,1
Comp_10,BaSnMnNiO6_R,Ba,Sn,Mn,Ni,2,4,8,8,4,2,6,6,1.42,0.81,0.53,0.69,0.67,0.61,0.728862974,-135.376,4.57659288,5.377314,5.433235,7.795218,89.998451,89.561584,89.998375,227.740054,Pc,7,F-4 3m,216,9.691,2.74,1.748,0.053916667,2.012,5.646,0.416,1.146,1.541,0.568,0.342,0.528,4.848,0.346,0.428,8.162,1.566166667,3.422,0.000316274,0.000303885,-0.003547466,-0.003547466,-0.031374436,-0.031356375,-0.042849332,0.042832441,0.00031008,0.003547466,0.031365405,0.042840886,0.003560992,0.053095482,69.95110304,24.3981929,0,1.7362,0.9358,5.2985,0,0,0.16465,2
Comp_11,BaTbMnNiO6_R,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,-134.8607192,3.13843396,5.425473,5.527123,7.630313,90.001213,90.257225,90.003967,228.809887,Pc,7,F-4 3m,216,7.927,2.5275,1.66,-0.042333333,2.012,5.633,0.423,0.256,6.5655,1.2145,0.368,0.593,4.866,0.366,0.484,8.194,1.5645,3.425166667,0.00114184,0.001191735,-0.011303317,-0.011303317,0.015283408,0.015438001,-0.053614888,0.053595257,0.001166788,0.011303317,0.015360705,0.053605073,0.011363378,0.055762488,7.730231075,5.337322779,0,0.5788,1.2246,0.3366,0,0,0.1248,2
Comp_12,BaZrMnNiO6_R,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,-138.7651969,4.17026663,5.362268,5.563664,7.627203,90.037552,90.857399,89.985069,227.523336,Pc,7,F-4 3m,216,9.717,2.754,1.7425,0.0505,2.012,5.649,0.4255,0.48,0.696,2.3125,0.343,0.5335,4.854,0.348,0.4375,8.1735,1.56325,3.4445,-0.001114235,-0.001641448,-0.02284152,-0.02284152,0.034403674,0.033770182,-0.055918647,0.056092167,0.001377842,0.02284152,0.034086928,0.056005407,0.022883039,0.065563132,12.81600424,2.683500772,0,0.5787,1.9035,0.5125,0,0,0.13865,2
Comp_13,BiCaMnNiO6_C,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,-127.434828,4.82137409,5.269406,5.479347,7.527122,89.923256,89.828056,90.27887,217.326103,P-1,2,P42/mmc,131,8.257,2.6155,1.709,-0.024333333,1.761,1.407,0.347,2.033,5.872,0.286,0.3685,0.5975,4.879,0.3655,0.485,8.216,1.566833333,3.4205,-0.020124562,0.020124562,-0.067080659,-0.067080659,0.014928438,-0.014928479,-0.057740831,0.05774079,0.020124562,0.067080659,0.014928458,0.05774081,0.070034369,0.059639417,15.51010026,18.23295444,0.04659,1.01354,0,2.07243,0,0.15859,0,0
Comp_14,BiCaMnNiO6_L,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,-127.127937,4.66289701,5.278728,5.48777,7.507977,90,89.813339,90,217.493231,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,-0.009137289,0.055266726,0.055266706,0.010236884,0.064968009,0.009137279,0.055266716,0.065769567,0.05601696,14.5318315,24.20039825,0,1.18067,1.40131,0.907785,0.35108,0.04243,0,1
Comp_15,BiMgMnNiO6_C,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,-124.042465,5.32695167,5.152399,5.352338,7.51077,90.346558,89.921654,91.292145,207.070742,P-1,2,P42/mmc,131,8.307,2.617,1.7195,-0.020333333,1.758,1.45,0.377,0.129,0.131,0,0.3705,0.6015,4.8805,0.3675,0.486,8.221,1.565833333,3.428166667,-0.016840961,0.016840961,-0.068860563,-0.068860563,0.008546889,-0.00854693,-0.046522815,0.046522775,0.016840961,0.068860563,0.00854691,0.046522795,0.070890021,0.047301376,19.73905133,23.08984092,0.05782,1.3048,0,2.05444,0,0.1589,0,0
Comp_16,BiSnMnNiO6_C,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,-124.864875,6.92898329,5.336612,5.447929,7.610425,92.153053,89.457626,92.471413,220.892885,P-1,2,P42/mmc,131,7.806,1.9175,1.7195,0.0405,1.869,1.315,0.274,1.167,1.581,0.609,0.3115,0.4635,4.963,0.3565,0.4545,8.2205,1.567,3.425333333,-0.010742467,0.010742467,-0.057772981,-0.057772981,0.007911017,-0.007911057,-0.055019754,0.055019714,0.010742467,0.057772981,0.007911037,0.055019734,0.058763236,0.05558557,21.00974369,22.79571049,0.32991,1.34947,0,2.10649,0,0.351335,0,0
Comp_17,BiSnMnNiO6_L,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,-124.575506,6.99416507,5.252862,5.490968,7.583699,90,89.670219,90,218.735295,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,-0.015588308,0.06589745,0.06589743,0.013277363,0.053098339,0.015588298,0.06589744,0.054733189,0.067716081,19.9638625,22.96442264,0,1.23893,1.66479,0.806725,0.43029,0.07583,0,1
Comp_18,BiZnMnNiO6_C,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,-118.350144,4.63888943,5.190331,5.292397,7.57185,90.243454,90.058487,92.717575,207.757405,P-1,2,P42/mmc,131,8.358,2.6125,1.7215,-0.0185,1.759,1.422,0.364,0.428,0.418,9.876,0.369,0.596,4.874,0.366,0.479,8.212,1.5675,3.411666667,-0.015777047,0.015777047,-0.063643923,-0.063643923,-0.008052348,0.008052308,-0.0274715,0.027471459,0.015777047,0.063643923,0.008052328,0.027471479,0.065570299,0.028627298,18.18936438,24.2386746,0.04395,1.44995,0,1.94512,0,0.170565,0,0
Comp_19,BiZnMnNiO6_L,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,-117.92224,4.67881327,5.2636,5.309097,7.434524,90,89.853683,90,207.756828,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,-0.024409255,0.024409234,0.022875308,0.022875287,0.017619259,0.057354357,0.024409245,0.022875298,0.059999671,0.033452809,22.52500063,32.05148532,0,1.45737,1.70766,0.89642,0.37407,0.03648,0,1
Comp_20,CaCeMnNiO6_R,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,-145.874466,5.12122428,5.260381,5.469502,7.500923,90.002045,89.822502,90.00415,215.813034,Pc,4,P4/nmm,129,9.701,2.706,1.7265,0.056833333,2.032,5.873,0.294,1.966,5.628,0.753,0.365,0.595,4.888,0.369,0.4985,8.233,1.560833333,3.449416667,-0.013949245,-0.014009435,-0.0588433,-0.0588433,0.017188757,0.017230439,-0.062845331,0.062865749,0.01397934,0.0588433,0.017209598,0.06285554,0.060481038,0.065168928,15.00043758,20.17819524,0,1.1255,1.5566,5.3339,0,0,0.13095,2
Comp_21,CaHfMnNiO6_C,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,-142.894,4.80082012,5.10002,5.463908,7.316264,90.651047,89.78923,89.482407,203.852365,P-1,2,P42/mmc,131,9.74,2.7425,1.7305,0.0585,2.037,5.882,0.319,0.483,0.755,2.141,0.3645,0.59,4.879,0.3735,0.502,8.244,1.554666667,3.481,-0.016570407,0.016570407,-0.073995789,-0.073995789,0.033299582,-0.033299623,-0.081391946,0.081391905,0.016570407,0.073995789,0.033299603,0.081391925,0.075828459,0.087940372,22.44167463,26.20869872,0.09848,1.24873,0,2.27508,0,0.235705,0,0
Comp_22,CaHfMnNiO6_L,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,-142.505,4.85639639,5.0511,5.426116,7.448697,90,89.465973,90,204.143934,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,-0.023265111,0.09052369,0.09052367,0.009439995,0.056221766,0.023265101,0.09052368,0.057008776,0.09346551,21.46631795,26.13796445,0,1.56366,1.67844,0.87861,0.71871,0.08925,0,1
Comp_23,CaSnMnNiO6_L,Ca,Sn,Mn,Ni,2,4,8,8,4,2,6,6,1.12,0.81,0.53,0.69,0.67,0.61,0.728862974,-121.4833,5.1441985,5.1159,5.393314,7.482066,90,89.613426,90,206.437887,P21,4,P4/nmm,129,9.7,2.7065,1.7395,0.061166667,2.037,5.876,0.3155,1.1045,1.4915,0.593,0.37,0.5895,4.8975,0.372,0.498,8.2355,1.561583333,3.448333333,-0.010037064,0.010037044,-0.055386396,-0.055386396,0.016286764,-0.016286784,0.078313905,0.078313885,0.010037054,0.055386396,0.016286774,0.078313895,0.056288501,0.079989532,20.72062709,25.99924784,0,1.4982,1.66044,0.04123,0.61115,0.07166,0,1
Comp_24,CaTbMnNiO6_R,Ca,Tb,Mn,Ni,2,4,8,8,4,2,6,6,1.12,0.88,0.53,0.69,1,0.61,0.847934648,-126.272914,3.27780812,5.234625,5.439126,7.395919,90.002007,90.009918,89.995911,210.574984,Pc,7,F-4 3m,216,7.889,2.554,1.55,-0.031583333,2.033,5.874,0.297,0.275,6.661,1.317,0.378,0.614,4.882,0.394,0.557,8.238,1.559666667,3.445166667,-0.012812688,-0.012863814,-0.0560163,-0.0560163,0.017612685,0.017563498,-0.068219618,0.068232119,0.012838251,0.0560163,0.017588091,0.068225869,0.057468657,0.070456441,14.11184695,19.62344812,0,1.0728,1.4453,5.31475,0,0,0.118,2
Comp_25,CaZrMnNiO6_C,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,-140.7433,4.62535147,5.123806,5.47614,7.33859,90.541061,89.658035,89.629677,205.893902,P-1,2,P42/mmc,131,9.741,2.741,1.7295,0.0575,2.037,5.88,0.314,0.477,0.739,2.281,0.3645,0.591,4.88,0.3735,0.5025,8.2445,1.557166667,3.47,-0.017265021,0.017265021,-0.071925799,-0.071925799,0.030739074,-0.030739114,-0.080536396,0.080536355,0.017265021,0.071925799,0.030739094,0.080536375,0.073968922,0.086203246,21.50826535,25.58711366,0.09068,1.22722,0,2.18603,0,0.21545,0,0
Comp_26,CaZrMnNiO6_L,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,-140.3711,4.6571859,5.079934,5.456175,7.442442,90,89.465073,90,206.27325,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,-0.023732607,0.088606432,0.088606411,0.009432497,0.057806171,0.023732597,0.088606421,0.058570687,0.091729679,20.47615835,25.59441146,0,1.50649,1.64266,0.888215,0.64512,0.09031,0,1
Comp_27,CdCeMnNiO6_R,Cd,Ce,Mn,Ni,2,4,8,8,4,2,6,6,1.1,0.97,0.53,0.69,1.035,0.61,0.860563462,-129.1248519,4.82595172,5.267861,5.428395,7.539093,89.999634,89.825912,89.996986,215.587144,Pc,7,F-4 3m,216,9.704,2.716,1.733,0.0535,0.308,0.255,9.656,1.966,5.628,0.75,0.363,0.589,4.876,0.363,0.4835,8.219,1.564,3.430833333,-0.011088101,-0.01106246,-0.049735864,-0.049735864,0.016581005,0.01650776,-0.058560661,0.058557173,0.01107528,0.049735864,0.016544383,0.058558917,0.050954077,0.060851158,16.26871237,21.17100484,0,1.1585,1.6085,5.32325,0,0,0.133,2
Comp_28,CdHfMnNiO6_C,Cd,Hf,Mn,Ni,2,4,8,8,4,2,6,6,1.1,0.83,0.53,0.69,0.68,0.61,0.732471206,-130.7081,4.52961882,5.13305,5.418642,7.324296,90.454735,89.658447,89.631035,203.704827,P-1,2,P42/mmc,131,9.744,2.769,1.737,0.052666667,0.319,0.272,9.661,0.482,0.753,2.129,0.3615,0.582,4.866,0.3675,0.491,8.237,1.5575,3.462833333,-0.015746443,0.015746443,-0.066222663,-0.066222663,0.026371681,-0.026371721,-0.077977825,0.077977784,0.015746443,0.066222663,0.026371701,0.077977804,0.068069021,0.08231649,22.13906545,26.36985291,0.07731,1.25934,0,2.2616,0,0.24832,0,0
Comp_29,CdHfMnNiO6_R,Cd,Hf,Mn,Ni,2,4,8,8,4,2,6,6,1.1,0.83,0.53,0.69,0.68,0.61,0.732471206,-130.2368,4.37311565,5.098162,5.407496,7.415311,89.994858,89.622871,90.001289,204.423016,Pc,7,F-4 3m,216,9.735,2.76,1.744,0.051916667,0.31,0.27,9.668,0.495,0.761,2.174,0.36,0.578,4.863,0.362,0.481,8.222,1.5575,3.46175,-0.013903512,-0.013837715,-0.060919868,-0.060919868,0.03354054,0.033541249,-0.077000383,0.077017525,0.013870614,0.060919868,0.033540894,0.077008954,0.062478991,0.083996254,18.68540335,17.9995587,0,1.2598,2.0846,5.32435,0,0,0.13145,2
Comp_30,CdPbMnNiO6_C,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,-115.2454,3.95855221,5.227337,5.421197,7.550588,90.282745,89.889099,89.960739,213.968725,P-1,2,P42/mmc,131,9.711,2.7655,1.737,0.049666667,0.318,0.267,9.651,1.434,1.518,0.491,0.361,0.576,4.8415,0.3605,0.4695,8.206,1.569333333,3.399333333,-0.017517056,0.017517056,-0.051025261,-0.051025261,0.022875449,-0.02287549,-0.064295724,0.064295684,0.017517056,0.051025261,0.022875469,0.064295704,0.05394835,0.068243862,19.20966912,21.16223904,0.05115,1.05626,0,2.02348,0,0.171665,0,0
Comp_31,CdTbMnNiO6_R,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,-124.0923741,2.9743601,5.234249,5.419645,7.431875,89.998085,90.004326,90.009666,210.825732,Pc,7,F-4 3m,216,7.919,2.567,1.619,-0.04175,0.314,0.264,9.643,0.276,6.665,1.3085,0.376,0.6115,4.867,0.382,0.526,8.224,1.563,3.425166667,-0.011203179,-0.011221225,-0.048898036,-0.048898036,0.015962115,0.016098271,-0.068598673,0.068582964,0.011212202,0.048898036,0.016030193,0.068590818,0.050167035,0.070439105,15.68514393,21.49036582,0,1.1485,1.5403,5.6036,0,0,0.1238,2
Comp_32,GdMgMnNiO6_C,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,-129.97752,3.66102946,5.151761,5.248938,7.46111,89.739822,90.184578,92.746101,201.523233,P-1,2,P42/mmc,131,-7.993,1.368,1.6125,-0.012166667,2.099,5.946,0.639,0.085,0.06,0,0.384,0.6305,4.8915,0.394,0.5765,8.2715,1.565,3.400166667,-0.015645815,0.015645815,-0.059314635,-0.059314635,-0.008259997,0.008259957,-0.039012354,0.039012314,0.015645815,0.059314635,0.008259977,0.039012334,0.061343438,0.039877179,16.65021298,25.22424501,0.00023,0.41814,0,0.30153,0,0.081665,0,0
Comp_33,GdMgMnNiO6_C,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,-129.97752,3.18740656,5.151761,5.248938,7.46111,89.739822,90.184578,92.746101,201.523233,P-1,2,P42/mmc,131,-7.993,1.368,1.6125,-0.012166667,2.099,5.946,0.639,0.085,0.06,0,0.384,0.6305,4.8915,0.394,0.5765,8.2715,1.565,3.400166667,-0.015645815,0.015645815,-0.059314635,-0.059314635,-0.008259997,0.008259957,-0.039012354,0.039012314,0.015645815,0.059314635,0.008259977,0.039012334,0.061343438,0.039877179,2.425774527,8.490779149,0.00023,0.41814,0,0.30153,0,0.081665,0,0
Comp_34,GdSnMnNiO6_C,Gd,Sn,Mn,Ni,3,4,8,8,4,3,6,6,1.053,0.81,0.53,0.69,0.9315,0.61,0.823218255,-132.68467,6.0016581,5.23456,5.50556,7.553271,88.20636,88.844749,92.815346,217.258501,P-1,2,P42/mmc,131,9.706,2.756,1.752,0.052,0.247,6.591,1.284,1.158,1.612,0.638,0.319,0.4745,4.9475,0.364,0.474,8.221,1.559833333,3.4585,-0.02047708,0.02047708,-0.074445501,-0.074445501,0.013244098,-0.013244138,-0.066273687,0.066273647,0.02047708,0.074445501,0.013244118,0.066273667,0.077210384,0.067584063,22.9151576,27.67791294,0.24911,1.46628,0,2.30205,0,0.284435,0,0
Comp_35,GdSnMnNiO6_C,Gd,Sn,Mn,Ni,3,4,8,8,4,3,6,6,1.053,0.81,0.53,0.69,0.67,0.61,0.728862974,-132.68467,6.00157563,5.23456,5.50556,7.553271,88.20636,88.844749,92.815346,217.258501,P-1,2,P42/mmc,131,9.706,2.756,1.752,0.052,0.247,6.591,1.284,1.158,1.612,0.638,0.319,0.4745,4.9475,0.364,0.474,8.221,1.559833333,3.4585,-0.02047708,0.02047708,-0.074445501,-0.074445501,0.013244098,-0.013244138,-0.066273687,0.066273647,0.02047708,0.074445501,0.013244118,0.066273667,0.077210384,0.067584063,22.91986172,27.67556465,0.24911,1.46628,0,2.30205,0,0.284435,0,0
Comp_36,GdSnMnNiO6_L,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,-132.60738,5.98544998,5.217313,5.465586,7.494729,90,89.586777,90,213.71167,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,-0.015474268,0.061783911,0.06178389,0.020078823,0.06624759,0.015474258,0.061783901,0.069223568,0.063692253,19.76532875,23.39520451,0,1.21135,1.78493,0.95133,0.26845,0.05997,0,1
Comp_37,GdSnMnNiO6_L,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,-132.60738,5.98470084,5.217313,5.465586,7.494729,90,89.586777,90,213.71167,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,-0.015474268,0.061783911,0.06178389,0.020078823,0.06624759,0.015474258,0.061783901,0.069223568,0.063692253,19.76616355,23.25002546,0,1.21135,1.78493,0.95133,0.26845,0.05997,0,1
Comp_38,GdSrMnNiO6_C,Gd,Sr,Mn,Ni,3,2,8,8,4,3,6,6,1.053,1.26,0.53,0.69,0.895,0.61,0.810048206,-157.161675,2.98419415,5.383687,5.424018,7.520857,89.569016,90.182472,89.755424,219.60882,P-1,2,P42/mmc,131,11.513,-2.315,1.5735,-0.066333333,2.132,5.972,0.882,2.007,5.785,0.269,0.3755,0.6075,4.8975,0.386,0.5395,8.2335,1.5615,3.434833333,-0.009679932,0.009679932,-0.047287532,-0.047287532,0.005774787,-0.005774827,-0.035640246,0.035640206,0.009679932,0.047287532,0.005774807,0.035640226,0.048268123,0.036105043,10.48623248,14.02870551,0.03392,0.76461,0,1.29212,0,0.15623,0,0
Comp_39,HgCeMnNiO6_C,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,-124.6503639,4.98396727,5.353895,5.366434,7.613361,90.324936,90.166092,90.003326,218.737475,P-1,2,P42/mmc,131,9.71,2.7345,1.7325,0.050166667,0.531,0.323,9.507,1.963,5.632,0.712,0.3605,0.58,4.8705,0.3615,0.482,8.22,1.566833333,3.415666667,8.11E-05,-8.11E-05,-0.031966823,-0.031966823,0.009239737,-0.009239777,-0.047407978,0.047407937,8.11E-05,0.031966823,0.009239757,0.047407957,0.031966926,0.048299974,15.57746991,24.82420215,0.01572,1.13613,0,1.54128,0,0.211725,0,0
Comp_40,HgCeMnNiO6_C,Hg,Ce,Mn,Ni,2,4,8,8,4,2,6,6,1.14,0.97,0.53,0.69,0.75,0.61,0.757728834,-124.6503639,4.98422489,5.353895,5.366434,7.613361,90.324936,90.166092,90.003326,218.737475,P-1,2,P42/mmc,131,9.71,2.7345,1.7325,0.050166667,0.531,0.323,9.507,1.963,5.632,0.712,0.3605,0.58,4.8705,0.3615,0.482,8.22,1.566833333,3.415666667,8.11E-05,-8.11E-05,-0.031966823,-0.031966823,0.009239737,-0.009239777,-0.047407978,0.047407937,8.11E-05,0.031966823,0.009239757,0.047407957,0.031966926,0.048299974,15.57512,24.82979664,0.01572,1.13613,0,1.54128,0,0.211725,0,0
Comp_41,HgCeMnNiO6_R,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,-124.5143916,4.92014284,5.319862,5.428161,7.592105,90.000786,89.921471,89.998039,219.237515,Pc,7,F-4 3m,216,9.706,2.717,1.737,0.051333333,0.502,0.309,9.53,1.965,5.625,0.738,0.36,0.581,4.869,0.358,0.473,8.208,1.567333333,3.414916667,-0.004976405,-0.00497719,-0.034537189,-0.034537189,0.015258819,0.015259757,-0.05584108,0.055852804,0.004976797,0.034537189,0.015259288,0.055846942,0.034893924,0.0578941,14.51742602,19.57360927,0,1.117,1.5187,5.60125,0,0,0.13095,2
Comp_42,HgHfMnNiO6_C,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,-126.03162,4.59697162,5.210396,5.436561,7.329834,90.625793,89.78495,89.711121,207.612986,P-1,2,P42/mmc,131,9.747,2.7835,1.739,0.048833333,0.518,0.332,9.533,0.477,0.74,2.106,0.356,0.568,4.8555,0.362,0.477,8.2245,1.561333333,3.445666667,-0.012783114,0.012783114,-0.059814479,-0.059814479,0.023003762,-0.023003802,-0.073827079,0.073827038,0.012783114,0.059814479,0.023003782,0.073827058,0.061165186,0.077327929,22.01557994,26.68016995,0.08516,1.21693,0,2.17446,0,0.289555,0,0
Comp_43,HgHfMnNiO6_L,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,-125.62965,4.48122687,5.126988,5.337204,7.612506,90,89.843864,90,208.306161,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,-0.025596717,0.081985433,0.081985412,0.000850717,0.028747479,0.025596707,0.081985423,0.028760064,0.085888305,21.58608752,24.47433094,0,1.56389,1.62855,0.62474,0.87254,0.0727,0,1
Comp_44,HgHfMnNiO6_R,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,-125.52583,4.58892428,5.153926,5.428085,7.468561,89.991501,89.992592,89.986549,208.940087,Pc,7,F-4 3m,216,9.737,2.767,1.749,0.048583333,0.499,0.324,9.548,0.495,0.7525,2.1715,0.354,0.564,4.852,0.354,0.462,8.203,1.561333333,3.444166667,-0.009285975,-0.009239786,-0.051231606,-0.051231606,0.033814825,0.033728326,-0.073346292,0.073209977,0.00926288,0.051231606,0.033771575,0.073278135,0.052062255,0.080685837,17.45452014,15.63488507,0,1.1709,2.0602,5.30975,0,0,0.13905,2
Comp_45,HgSnMnNiO6_C,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,-104.94253,4.59059343,5.204405,5.394288,7.519999,90.703911,90.346886,89.952278,211.097039,P-1,2,P42/mmc,131,9.732,2.795,1.743,0.0445,0.514,0.332,9.532,1.126,1.553,0.604,0.3545,0.5615,4.8345,0.3565,0.4605,8.204,1.567166667,3.412916667,-0.010603681,0.010603681,-0.050634485,-0.050634485,0.031287295,-0.031287335,-0.06486199,0.064861949,0.010603681,0.050634485,0.031287315,0.06486197,0.051732863,0.072013688,22.35504293,23.02538976,0.10934,1.03378,0,2.22151,0,0.263035,0,0
Comp_46,HgSnMnNiO6_L,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,-104.83841,4.53640862,5.17713,5.320809,7.632325,90,89.847076,90,210.243234,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,-0.019748877,0.07191921,0.07191919,0.001944733,0.025651255,0.019748867,0.0719192,0.025724869,0.074581426,20.9608581,24.49112535,0,1.51979,1.59292,0.56831,0.79508,0.06241,0,1
Comp_47,HgTbMnNiO6_C,Hg,Tb,Mn,Ni,2,4,8,8,4,2,6,6,1.14,0.88,0.53,0.69,0.705,0.61,0.741491788,-124.664124,3.13869089,5.303149,5.347471,7.557888,90.393814,90.132668,89.518013,214.316673,P-1,2,P42/mmc,131,7.947,2.6445,1.631,-0.049,0.542,0.349,9.472,0.267,6.641,1.27,0.369,0.595,4.8595,0.3745,0.508,8.212,1.565833333,3.411333333,-0.003383254,0.003383254,-0.038987903,-0.038987903,0.01092576,-0.010925801,-0.052637463,0.052637422,0.003383254,0.038987903,0.010925781,0.052637443,0.039134422,0.0537594,15.33152675,25.14868381,0.0229,1.15678,0,1.57464,0,0.181845,0,0
Comp_48,HgTbMnNiO6_L,Hg,Tb,Mn,Ni,2,4,8,8,4,2,6,6,1.14,0.88,0.53,0.69,0.705,0.61,0.741491788,-119.22386,3.04001074,5.297922,5.370264,7.54594,90,90.16188,90,214.69051,P21,4,P4/nmm,129,7.932,2.5725,1.655,-0.043166667,0.525,0.3215,9.4795,0.2775,6.6795,1.3385,0.373,0.603,4.8585,0.37,0.498,8.2075,1.566333333,3.410083333,-0.006561797,0.006561777,-0.034382628,-0.034382628,0.013889624,-0.013889644,0.059273971,0.05927395,0.006561787,0.034382628,0.013889634,0.059273961,0.035003173,0.060879589,15.17318605,19.24085371,0,1.12131,1.44216,0.564475,0.39593,0.01246,0,1
Comp_49,HgTbMnNiO6_R,Hg,Tb,Mn,Ni,2,4,8,8,4,2,6,6,1.14,0.88,0.53,0.69,0.705,0.61,0.741491788,-119.52341,3.15833796,5.302903,5.421111,7.476892,89.986565,90.257103,89.98436,214.940721,Pc,7,F-4 3m,216,7.966,2.598,1.6835,-0.04725,0.524,0.3345,9.472,0.272,6.647,1.2805,0.3735,0.606,4.863,0.3705,0.499,8.215,1.5665,3.409916667,-0.003350327,-0.003585831,-0.031769819,-0.031769819,0.012276572,0.012300759,-0.066856307,0.066918623,0.003468079,0.031769819,0.012288666,0.066887465,0.031958551,0.068006943,14.18751475,20.8025071,0,1.1759,1.4575,5.5817,0,0,0.1343,2
Comp_50,KGdFeWO6_L,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,-154.56579,4.24074316,5.555073,5.476591,8.08523,89.406982,90.008522,91.144974,245.91357,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,-0.003547027,0.00868319,0.018901704,0.000519215,0.06090221,0.006115109,0.018908834,0.061208445,6.539958012,20.83635507,0,1.01479,1.14291,0.39628,0.72768,0.03637,0,1
Comp_51,KYCoOsO6_C,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,-137.145081,3.68107982,5.643326,5.503179,7.597544,89.858704,90.535828,88.321106,235.838575,P-1,2,P42/mmc,131,2.14,2.6955,1.3015,0.04925,1.965,5.594,0.063,2.115,6.139,0.781,0.313,0.4115,7.131,0.6655,1.047,5.822,1.559,3.444833333,0.042686227,-0.041776047,-0.011647009,-0.011647009,-0.056565705,0.057250416,-0.010220408,0.009878604,0.042231137,0.011647009,0.05690806,0.010049506,0.043807782,0.057788579,13.61713463,18.25654791,0.0615,0.9,0,1.4985,0,0.24495,0,0
Comp_52,KYCoOsO6_R,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,-136.884969,3.72094823,5.64095,5.424294,7.691488,90.266014,89.998489,89.988007,235.342928,Pc,7,F-4 3m,216,2.146,2.689,1.3085,0.04625,1.965,5.596,0.066,2.117,6.144,0.792,0.308,0.4,7.123,0.662,1.037,5.831,1.558666667,3.441833333,0.026499703,-0.025564881,-0.004797666,-0.004797666,0.070933246,-1.025564881,0.019916818,0.019963408,0.026032292,0.004797666,0.548249063,0.019940113,0.026470697,0.54861156,14.1327154,13.66991138,0,0.8739,1.4432,0.4425,0,0,0.1437,2
Comp_53,KYCoWO6_C,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,-152.951869,3.63332955,5.620796,5.512979,7.683253,90.006844,90.552742,88.806717,238.020807,P-1,2,P42/mmc,131,5.963,2.74,0.0275,0.029083333,1.965,5.597,0.0635,2.109,6.1265,0.757,0.31,0.405,7.1235,0.714,1.129,4.106,1.559,3.471166667,0.035679195,-0.035013587,-0.006851957,-0.006851957,-0.053922496,0.054835509,-0.012774771,0.012208183,0.035346391,0.006851957,0.054379002,0.012491477,0.036004398,0.055795277,13.22418149,15.19944822,0.0746,0.8146,0,1.4905,0,0.2341,0,0
Comp_54,KYCrOsO6_R,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,-147.508895,4.47263071,5.534163,5.408089,7.682301,90.046532,90.00605,90.000542,230.072985,Pc,7,F-4 3m,216,0.093,2.734,1.938,0.120583333,1.966,5.603,0.072,2.116,6.1385,0.787,0.399,0.685,4.203,0.61,0.912,5.857,1.5515,3.465916667,0.023924644,-0.023410307,-0.003795761,-0.003795761,0.058613534,-1.023410307,0.01830921,0.018453242,0.023667475,0.003795761,0.54101192,0.018381226,0.023969923,0.541324087,13.18453481,11.31112192,0,0.7571,1.368,0.3655,0,0,0.01865,2
Comp_55,KYCrWO6_C,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,-161.165165,5.61685804,5.549772,5.491229,7.669466,89.947754,90.121346,89.404137,233.714248,P-1,2,P42/mmc,131,4.885,2.8625,0.3775,0.009583333,1.965,5.596,0.065,2.108,6.122,0.761,0.388,0.659,4.2425,0.6605,0.999,4.1515,1.555333333,3.479,0.027263676,-0.026432037,-0.00637153,-0.00637153,-0.045545713,0.046392501,-0.007183579,0.006725549,0.026847856,0.00637153,0.045969107,0.006954564,0.027593546,0.046492201,11.76987906,13.75001716,0.0158,0.7843,0,1.2982,0,0.21865,0,0
Comp_56,KYCrWO6_R,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,-161.22207,4.9397195,5.748816,5.532329,7.65846,89.929016,89.983002,89.911285,243.571781,Pc,7,F-4 3m,216,7.668,3.5835,0.1885,0.009416667,1.963,5.594,0.0625,2.117,6.149,0.791,0.301,0.449,4.2565,0.701,1.085,4.118,1.5575,3.472083333,0.019388697,-0.018677819,-0.001068229,-0.001068229,0.069150811,-1.018677819,0.018268746,0.018955012,0.019033258,0.001068229,0.543914315,0.018611879,0.019063211,0.544232656,14.95530457,13.92831694,0,0.8796,1.5425,0.47305,0,0,0.23215,2
Comp_57,KYFeOsO6_C,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,-142.022992,4.36292391,5.576321,5.491906,7.625298,89.950714,90.105377,88.939896,233.48147,P-1,2,P42/mmc,131,4.139,4.1605,1.899,0.031166667,1.965,5.596,0.065,2.113,6.138,0.78,0.371,0.5455,5.8545,0.6235,0.937,5.835,1.555333333,3.459416667,0.03258578,-0.031737858,-0.007977663,-0.007977663,-0.051866323,0.05257068,-0.009800048,0.009331921,0.032161819,0.007977663,0.052218502,0.009565984,0.033136471,0.053087475,12.85692642,15.59520683,0.0295,0.7562,0,1.4262,0,0.22245,0,0
Comp_58,KYFeOsO6_R,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,-141.776562,4.39038397,333333,5.416034,7.682167,90.074341,90.000938,89.997253,232.701866,Pc,7,F-4 3m,216,4.125,4.141,1.867,0.03475,1.966,5.6,0.069,2.117,6.144,0.791,0.366,0.535,5.853,0.62,0.931,5.842,1.555,3.457166667,0.020758145,-0.01980211,-0.003357377,-0.003357377,0.066998877,-1.01980211,0.018460572,0.01838544,0.020280127,0.003357377,0.543400494,0.018423006,0.020556156,0.543712703,13.53815782,11.64519807,0,0.7993,1.3947,0.4047,0,0,0.05375,2
Comp_59,KYMnOsO6_R,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,-145.04235,3.7085412,5.699587,5.475317,7.7657,89.985916,89.994377,89.99984,242.344577,Pc,7,F-4 3m,216,5.848,4.414,1.205,0.04775,1.964,5.592,0.063,2.118,6.145,0.795,0.219,0.274,4.935,0.657,1.021,5.836,1.560416667,3.441166667,0.025455418,-0.024710643,-0.003953325,-0.003953325,0.071054771,-1.024710643,0.020605989,0.020595606,0.02508303,0.003953325,0.547882707,0.020600798,0.02539266,0.548269873,14.96026976,13.48181235,0,0.8721,1.5334,0.4602,0,0,0.1812,2
Comp_60,KYNiOsO6_C,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,-133.824261,3.769,5.588427,5.48346,7.579343,89.659645,90.491562,88.74295,232.191954,P-1,2,P42/mmc,131,0.187,1.73,1.3015,0.049,1.965,5.595,0.063,2.115,6.14,0.783,0.3445,0.455,8.223,0.667,1.0495,5.825,1.558333333,3.444666667,0.038169522,-0.037210014,-0.008234253,-0.008234253,-0.052731945,0.053381832,-0.009039184,0.008665036,0.037689768,0.008234253,0.053056889,0.00885211,0.03857877,0.053790271,13.0428225,16.5458344,0.0752,0.8419,0,1.4366,0,0.23385,0,0
Comp_61,KYNiOsO6_R,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,-133.569035,3.73983435,5.600786,5.408738,7.649717,90.188576,90.008789,89.994125,231.733036,Pc,7,F-4 3m,216,0.191,1.717,1.307,0.045166667,1.966,5.5975,0.068,2.117,6.145,0.793,0.34,0.444,8.2185,0.664,1.042,5.8335,1.558,3.442166667,0.023499186,-0.022693722,-0.003461729,-0.003461729,0.06957223,-1.022693722,0.017831309,0.017917137,0.023096454,0.003461729,0.546132976,0.017874223,0.023354438,0.546425398,13.67798088,12.9203207,0,0.8399,1.4016,0.42005,0,0,0.12045,2
Comp_62,KYVOsO6_C,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,-149.383296,4.86027952,5.513678,5.492706,7.620612,90.331238,89.767616,87.842682,230.620754,P-1,2,P42/mmc,131,2.044,1.243,1.37,0.062083333,1.964,5.595,0.063,2.113,6.135,0.776,0.4965,0.9545,3.5065,0.593,0.8655,5.946,1.554,3.464083333,0.029100445,-0.028538304,-0.007238314,-0.007238314,-0.047660474,0.04851816,-0.006455139,0.006003561,0.028819374,0.007238314,0.048089317,0.00622935,0.029714467,0.048491105,11.7857023,16.84186233,0.008,0.7975,0,1.2764,0,0.23585,0,0
Comp_63,KYVOsO6_R,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,-149.081462,4.80008819,5.552018,5.414505,7.625125,89.883148,90.001022,90.011559,229.221679,Pc,7,F-4 3m,216,1.933,1.3415,1.6245,0.109916667,1.966,5.602,0.072,2.113,6.131,0.776,0.492,0.936,3.489,0.589,0.865,5.932,1.552833333,3.463666667,0.023909625,-0.023240854,-0.003377755,-0.003377755,0.056094067,-1.023240854,0.018664508,0.018674588,0.023575239,0.003377755,0.53966746,0.018669548,0.023815985,0.539990296,12.53094263,10.96973757,0,0.7569,1.3228,0.34685,0,0,0.04105,2
Comp_64,KYVReO6_C,K,Y,V,Re,1,3,8,8,2,6,6,6,1.51,1.019,0.79,0.55,1.2645,0.67,0.915351436,-154.665305,4.8442,5.570345,5.498591,7.640725,90.043129,89.848312,88.081902,233.896114,P-1,2,P42/mmc,131,0.605,1.681,1.1485,0.010348583,1.964,5.594,0.063,2.11,6.127,0.764,0.4555,0.8445,3.488,0.571,0.8415,4.6395,1.555,3.47,0.033071779,-0.03219594,-0.007574088,-0.007574088,-0.050784139,0.051567496,-0.006458844,0.005955069,0.032633859,0.007574088,0.051175817,0.006206956,0.033501278,0.051550854,11.54092779,17.72252659,0.0309,0.8231,0,1.2842,0,0.22345,0,0
Comp_65,KYVReO6_R,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,-154.141136,4.9176,5.57384478,5.435825,7.679059,90.109245,89.998688,90.002243,232.663108,Pc,7,F-4 3m,216,0.128,1.572,1.3725,0.021305083,1.966,5.6,0.07,2.112,6.128,0.771,0.4555,0.847,3.466,0.561,0.825,4.6405,1.5545,3.468166667,0.025492715,-0.02461168,-0.003824884,-0.003824884,0.058166345,-1.02461168,0.018583964,0.018496145,0.025052198,0.003824884,0.541389013,0.018540054,0.025342501,0.541706375,12.44721112,12.05887467,0,0.8075,1.3176,0.35895,0,0,0.04015,2
Comp_66,LaGdMnNiO6_C,La,Gd,Mn,Ni,3,3,8,8,4,2,6,6,1.16,1.053,0.53,0.69,1.1065,0.61,0.886362324,-149.43983,5.9043477,5.352275,5.46894,7.601436,90.273972,90.105782,90.268639,222.498344,P-1,2,P42/mmc,131,9.719,2.744,1.7245,0.058166667,2.031,5.693,0.643,0.227,6.522,1.203,0.365,0.593,4.8865,0.371,0.503,8.2435,1.557666667,3.4635,-0.008367559,0.008367559,-0.045717752,-0.045717752,0.013757706,-0.013757747,-0.054781884,0.054781843,0.008367559,0.045717752,0.013757726,0.054781863,0.046477187,0.056482985,14.76252736,19.55461096,0.04966,0.94145,0,1.4951,0,0.13226,0,0
Comp_67,LaGdMnNiO6_C,La,Gd,Mn,Ni,3,3,8,8,4,2,6,6,1.16,1.053,0.53,0.69,0.7915,0.61,0.772702999,-149.43983,5.9043477,5.352275,5.46894,7.601436,90.273972,90.105782,90.268639,222.498344,P-1,2,P42/mmc,131,9.719,2.744,1.7245,0.058166667,2.031,5.693,0.643,0.227,6.522,1.203,0.365,0.593,4.8865,0.371,0.503,8.2435,1.557666667,3.4635,-0.008367559,0.008367559,-0.045717752,-0.045717752,0.013757706,-0.013757747,-0.054781884,0.054781843,0.008367559,0.045717752,0.013757726,0.054781863,0.046477187,0.056482985,14.76252736,19.55461096,0.04966,0.94145,0,1.4951,0,0.13226,0,0
Comp_68,LaGdMnNiO6_R,La,Gd,Mn,Ni,3,3,8,8,4,2,6,6,1.16,1.053,0.53,0.69,0.7915,0.61,0.772702999,-149.43351,5.94807288,5.346868,5.473829,7.595763,90.001343,90.011047,90.002098,222.31156,Pc,7,F-4 3m,216,9.722,2.743,1.725,0.0585,2.03,5.694,0.633,0.23,6.532,1.2225,0.364,0.591,4.886,0.372,0.505,8.244,1.557833333,3.4635,-0.007883223,-0.007906045,-0.041362584,-0.041362584,0.014279539,0.014291896,-0.059241874,0.059251948,0.007894634,0.041362584,0.014285717,0.059246911,0.042109246,0.060944878,11.83111403,16.57642584,0,0.9504,1.36,5.2584,0,0,0.11575,2
Comp_69,LaMgMnNiO6_L,La,Mg,Mn,Ni,3,2,8,8,4,3,6,6,1.16,0.89,0.53,0.69,0.71,0.61,0.743295904,-136.580324,5.21756781,5.228413,5.333746,7.491611,90,90.095482,90,208.91847,P21,4,P4/nmm,129,7.862,2.518,1.5955,-0.033333333,2.035,5.6905,0.6965,0.119,0.12,0,0.38,0.6125,4.8865,0.387,0.533,8.2295,1.562583333,3.434166667,-0.011753455,0.011753434,-0.042669876,-0.042669876,0.009462016,-0.009462036,0.058809239,0.058809218,0.011753444,0.042669876,0.009462026,0.058809228,0.044259031,0.059565555,23.16839995,22.69654869,0,1.11239,1.61925,0.84795,0.52548,0.00548,0,1
Comp_70,LaSrMnNiO6_C,La,Sr,Mn,Ni,3,2,8,8,4,3,6,6,1.16,1.26,0.53,0.69,0.895,0.61,0.810048206,-139.731616,4.75098925,5.456969,5.389027,7.603726,89.921867,90.083321,90.385101,223.603033,P-1,2,P42/mmc,131,7.883,2.58,1.5655,-0.038333333,2.023,5.683,0.59,2.002,5.77,0.233,0.3795,0.617,4.8995,0.3955,0.571,8.2565,1.562666667,3.432583333,0.002745189,-0.002745189,-0.009527364,-0.009527364,0.004496154,-0.004496195,-0.008369449,0.008369409,0.002745189,0.009527364,0.004496174,0.008369429,0.009914975,0.00950068,7.340443478,5.492937147,0.00736,0.26742,0,0.77348,0,0.12627,0,0
Comp_71,LaSrMnNiO6_L,La,Sr,Mn,Ni,3,2,8,8,4,3,6,6,1.16,1.26,0.53,0.69,0.895,0.61,0.810048206,-139.83917,4.82344999,5.444428,5.380045,7.630128,90,90.192154,90,223.494872,P21,4,P4/nmm,129,7.856,2.536,1.568,-0.033666667,2.022,5.687,0.584,2.001,5.766,0.228,0.383,0.622,4.907,0.396,0.57,8.258,1.5625,3.433166667,0.002980547,-0.002980567,-0.003400886,-0.003400886,0.005259141,-0.005259161,0.002861849,0.002861829,0.002980557,0.003400886,0.005259151,0.002861839,0.004522139,0.005987386,7.21050979,2.35038285,0,0.1068,0.72512,0.05023,0.30896,0.00387,0,1
Comp_72,LaZrMnNiO6_C,La,Zr,Mn,Ni,3,2,8,8,4,3,6,6,1.16,0.84,0.53,0.69,0.685,0.61,0.734275323,-158.910146,7.31320489,5.185025,5.638926,7.439415,90.356239,90.727158,88.961311,217.456245,P-1,2,P42/mmc,131,7.815,1.891,1.6935,0.048166667,2.036,5.698,0.668,0.469,0.715,2.256,0.318,0.4835,5.0035,0.37,0.4905,8.259,1.558666667,3.466166667,-0.015811725,0.015811725,-0.079404652,-0.079404652,0.037995211,-0.037995251,-0.080543384,0.080543343,0.015811725,0.079404652,0.037995231,0.080543363,0.08096363,0.089055438,22.55240448,26.82487824,0.09694,1.27699,0,2.20868,0,0.23885,0,0
Comp_73,LuSnMnNiO6_C,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,-139.656275,6.01023604,5.164491,5.449392,7.509528,88.492851,88.31897,92.734245,210.930473,P-1,2,P42/mmc,131,9.714,2.755,1.753,0.0525,0.373,6.787,1.161,1.156,1.63,0.657,0.319,0.4775,4.949,0.368,0.483,8.2315,1.557833333,3.4675,-0.024205375,0.024205375,-0.077605446,-0.077605446,0.014266601,-0.014266642,-0.068990903,0.068990863,0.024205375,0.077605446,0.014266621,0.068990883,0.081292715,0.070450539,24.00482505,27.5509714,0.2311,1.48171,0,2.47104,0,0.278475,0,0
Comp_74,LuSnMnNiO6_L,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,-139.074808,6.01539941,5.144462,5.432067,7.434608,90,89.319283,90,207.745907,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,-0.017163446,0.062839707,0.062839687,0.024805636,0.073511631,0.017163436,0.062839697,0.077584016,0.065141469,19.8699549,24.49238274,0,1.30285,1.97304,1.065855,0.26701,0.07555,0,1
Comp_75,LuSrMnNiO6_C,Lu,Sr,Mn,Ni,3,2,8,8,4,3,6,6,0.977,1.26,0.53,0.69,0.895,0.61,0.810048206,-134.2124,2.9993063,5.40606,5.40606,7.639304,90,90,90,223.262385,P-1,2,P42/mmc,131,9.232,2.637,1.656,0.06425,2.159,6.221,0.5815,1.999,5.769,0.231,0.38,0.6195,4.9965,0.401,0.586,8.258,1.563,3.419333333,-0.007613236,0.007613236,-0.000303064,-0.000303064,-0.006868132,0.006868092,-0.000243228,0.000243187,0.007613236,0.000303064,0.006868112,0.000243208,0.007619265,0.006872417,2.456354345,8.680808318,0.0002,0.43165,0,0.313,0,0.08199,0,0
Comp_76,LuZrMnNiO6_L,Lu,Zr,Mn,Ni,3,2,8,8,4,3,6,6,0.977,0.84,0.53,0.69,0.685,0.61,0.734275323,-159.575593,6.08443984,4.998603,5.580987,7.19677,90,90.229698,90,200.767678,P21,4,P4/nmm,129,7.827,1.9045,1.6905,0.049833333,0.3785,6.8075,1.206,0.4665,0.7395,2.2485,0.332,0.516,5.0375,0.3875,0.5375,8.308,1.553333333,3.489833333,-0.027777709,0.027777689,-0.083925173,-0.083925173,0.033832868,-0.033832888,0.093659959,0.093659939,0.027777699,0.083925173,0.033832878,0.093659949,0.088402688,0.099583381,23.33764952,28.50225817,0,1.59819,2.0728,1.218265,0.28545,0.11766,0,1
Comp_77,MgHfMnNiO6_R,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,-135.9633814,5.11852169,4.964167,5.300032,7.303878,89.998535,89.392967,90.000732,192.155996,Pc,7,F-4 3m,216,9.734,2.728,1.736,0.0605,0.126,0.135,0,0.5,0.7895,2.208,0.372,0.61,4.889,0.38,0.522,8.262,1.552833333,3.492333333,-0.015150145,-0.014873055,-0.067035715,-0.067035715,0.030858557,0.030966819,-0.083176771,0.08306745,0.0150116,0.067035715,0.030912688,0.08312211,0.068695962,0.088684156,22.07609516,23.82545287,0,1.4567,2.2205,5.33935,0,0,0.1267,2
Comp_78,MgPbMnNiO6_R,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,-112.9557474,4.74044645,5.08913,5.319976,7.488135,90.000168,89.881363,89.999962,202.73374,Pc,7,F-4 3m,216,9.704,2.744,1.735,0.0555,0.125,0.131,0,1.436,1.5825,0.526,0.369,0.596,4.861,0.37,0.493,8.231,1.564666667,3.428333333,-0.024805898,-0.024814069,-0.060630236,-0.060630236,0.021443033,0.021441301,-0.06950511,0.06950632,0.024809984,0.060630236,0.021442167,0.069505715,0.065510005,0.072737961,21.18015983,22.77807471,0,1.2236,2.062,5.35225,0,0,0.1431,2
Comp_79,MgTbMnNiO6_C,Mg,Tb,Mn,Ni,2,4,8,8,4,2,6,6,0.89,0.88,0.53,0.69,0.705,0.61,0.741491788,-129.7533387,3.67709449,5.149844,5.262841,7.408306,90.224754,90.284897,86.925568,200.493116,P-1,2,P42/mmc,131,7.856,2.6085,1.4245,-0.0215,0.138,0.143,0,0.284,6.719,1.374,0.374,0.6085,4.8765,0.409,0.5865,8.2415,1.557833333,3.457583333,0.008640112,-0.008640112,-0.040139214,-0.040139214,0.015909584,-0.015909625,-0.062085409,0.062085369,0.008640112,0.040139214,0.015909605,0.062085389,0.041058592,0.064091427,16.72479952,30.36077076,0.02897,1.47123,0,1.78631,0,0.114295,0,0
Comp_80,MgTbMnNiO6_L,Mg,Tb,Mn,Ni,2,4,8,8,4,2,6,6,0.89,0.88,0.53,0.69,0.705,0.61,0.741491788,-129.5813007,3.70009021,5.120898,5.329683,7.313987,90,90.008263,90,199.618921,P21,4,P4/nmm,129,7.875,2.5375,1.5535,-0.029666667,0.126,0.131,0,0.2915,6.728,1.4185,0.382,0.6195,4.8845,0.3955,0.5535,8.239,1.559166667,3.45225,-0.001751978,0.001751958,-0.059492227,-0.059492227,0.021145508,-0.021145529,0.065877878,0.065877857,0.001751968,0.059492227,0.021145519,0.065877867,0.059518018,0.06918834,14.21943108,23.52469135,0,1.33024,1.75722,0.88947,0.3256,0.04441,0,1
Comp_81,MgZrMnNiO6_C,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,-134.22937,4.99821332,5.016906,5.3313,7.285155,90.08416,89.381226,88.511772,194.775964,P-1,2,P42/mmc,131,9.743,2.734,1.734,0.059416667,0.131,0.139,0,0.488,0.768,2.315,0.3715,0.608,4.888,0.3785,0.5175,8.26,1.555833333,3.481166667,-0.008452403,0.008452403,-0.059615209,-0.059615209,0.026023711,-0.026023752,-0.083511457,0.083511417,0.008452403,0.059615209,0.026023732,0.083511437,0.06021143,0.087472251,21.95780656,29.41474267,0.08796,1.48982,0,2.3472,0,0.18981,0,0
Comp_82,MgZrMnNiO6_L,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,-133.83208,4.91974977,5.098169,5.310422,7.26122,90,89.195023,90,196.566736,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,-0.027971139,0.080225144,0.080225123,0.022340435,0.039812528,0.027971129,0.080225134,0.045652299,0.084961498,21.46228491,25.79302808,0,1.65384,1.9321,0.76918,0.4571,0.07531,0,1
Comp_83,MgZrMnNiO6_R,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,-133.82239,4.95166046,4.98659,5.329308,7.305415,89.99968,89.486313,89.997108,194.134131,Pc,7,F-4 3m,216,9.736,2.726,1.734,0.06,0.126,0.134,0,0.495,0.769,2.345,0.371,0.608,4.889,0.379,0.5205,8.26,1.5555,3.480166667,-0.015900646,-0.015999705,-0.066860571,-0.066860571,0.028152895,0.028143865,-0.083380851,0.083377707,0.015950175,0.066860571,0.02814838,0.083379279,0.068736774,0.088002474,21.65308271,24.70953917,0,1.454,2.1495,5.33825,0,0,0.13065,2
Comp_84,NaLuCoWO6_C,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,-151.452087,3.7502,5.530814,5.263521,7.53843,90.752205,90.181099,89.339958,219.420965,P-1,2,P42/mmc,131,5.952,2.731,0.0365,0.007052417,0.056,0.053,0,0.355,6.7595,1.16,0.316,0.4175,7.135,0.721,1.1465,4.12,1.557666667,3.486083333,0.059482795,-0.058626373,-0.018575623,-0.018575623,-0.070774364,0.071389093,-0.021701102,0.021390219,0.059054584,0.018575623,0.071081728,0.02154566,0.06190717,0.07427535,18.2724807,23.58529292,0.0557,1.1322,0,2.0254,0,0.1739,0,0
Comp_85,NaLuCoWO6_L,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,-152.113228,3.6926,5.478875,5.242167,7.702079,89.835205,90.080963,90.13385,221.211044,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,-0.018275,0.018527749,0.037863726,0.000469173,0.074291687,0.018401374,0.037866633,0.076536693,13.26261009,29.52230313,0,1.38636,1.62462,0.653245,0.5653,0.0956,0,1
Comp_86,NaLuCoWO6_R,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,-151.51921,3.7325,5.550747,5.247142,7.552482,90.844673,90.094154,89.972313,219.946026,Pc,7,F-4 3m,216,5.947,2.7305,0.0375,0.010498583,0.054,0.051,0,0.3645,6.7785,1.175,0.3125,0.4105,7.129,0.721,1.1395,4.1265,1.557416667,3.48625,0.048096986,-0.044042645,-0.013588953,-0.013588953,0.080078021,-1.044042645,0.025288696,0.024091311,0.046069815,0.013588953,0.562060333,0.024690004,0.048032151,0.562602359,18.27842207,21.54766968,0,1.2129,1.8498,0.57815,0,0,0.15385,2
Comp_87,NaLuCrWO6_C,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,-159.741868,5.6414,5.524168,5.252971,7.545146,90.173538,90.0942,89.564499,218.939619,P-1,2,P42/mmc,131,7.382,3.196,0.4415,0.010412917,0.057,0.054,0,0.361,6.772,1.183,0.3685,0.607,4.2465,0.674,1.0295,4.137,1.5555,3.489666667,0.054824607,-0.054127985,-0.017274438,-0.017274438,-0.067748955,0.06864472,-0.020569064,0.020054966,0.054476296,0.017274438,0.068196838,0.020312015,0.057149568,0.071157478,17.8676499,23.02111711,0.0557,1.1322,0,2.0254,0,0.1739,0,0
Comp_88,NaLuCrWO6_L,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,-160.121415,5.0693,5.446246,5.1871,8.089021,90.58947,90.0056,90.007759,228.504543,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,-0.025931833,0.025464714,0.041119122,0.015660044,0.071014592,0.025698273,0.044000218,0.075521345,16.22062359,27.56510833,0,1.2531,1.88888,0.74377,0.63074,0.12084,0,1
Comp_89,NaLuCrWO6_R,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,-159.644306,5.6247,5.544993,5.238335,7.549792,90.319733,90.007881,89.990875,219.291858,Pc,7,F-4 3m,216,7.588,3.267,0.472,0.010027583,0.057,0.054,0,0.366,6.78,1.187,0.359,0.583,4.244,0.679,1.038,4.137,1.555666667,3.489416667,0.047428586,-0.04671319,-0.011578396,-0.011578396,0.075987646,-1.04671319,0.024199029,0.02436801,0.047070888,0.011578396,0.561350418,0.02428352,0.048473991,0.561875414,18.3153547,20.88193376,0,1.192,1.8444,0.55155,0,0,0.0973,2
Comp_90,NaLuVWO6_C,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,-161.041454,5.4416,5.54117,5.274904,7.57335,90.570946,90.354553,89.473335,221.338025,P-1,2,P42/mmc,131,5.541,2.345,0.3515,0.004739917,0.055,0.051,0,0.354,6.75,1.157,0.3955,0.691,3.497,0.6945,1.081,4.1375,1.553833333,3.493666667,0.055341954,-0.054429308,-0.017136744,-0.017136744,-0.068138185,0.068997215,-0.021329387,0.021039146,0.054885631,0.017136744,0.0685677,0.021184266,0.0574987,0.071765609,17.89222015,22.98494905,0.071,1.1275,0,2.0082,0,0.19905,0,0
Comp_91,NaLuVWO6_L,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,-161.601814,5.5071342,5.512171,5.24837,7.72148,89.848915,89.99369,90.002243,223.380975,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,-0.016317855,0.015853808,0.03970894,0.006117872,0.073638429,0.016085831,0.04017746,0.075374878,13.21704189,27.76800746,0,1.34331,1.63072,0.660395,0.54532,0.07723,0,1
Comp_92,NaYCoOsO6_C,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,-138.813947,3.99321131,5.553216,5.309014,7.570878,90.241997,90.208626,88.909943,223.161593,P-1,2,P42/mmc,131,2.113,2.685,1.3185,0.047416667,0.054,0.049,0,2.122,6.175,0.834,0.318,0.422,7.1375,0.6695,1.06,5.836,1.557,3.450583333,0.058908191,-0.057821807,-0.021468845,-0.021468845,-0.066191555,0.066995942,-0.014505913,0.014039196,0.058364999,0.021468845,0.066593749,0.014272554,0.062188298,0.068106044,16.84425334,24.50515105,0.0487,1.1364,0,7.5484,0,0.16865,0,0
Comp_93,NaYCoOsO6_L,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,-139.072648,4.04941124,5.534597,5.292258,7.636555,90.345459,90.004761,89.995926,223.674557,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,-0.019716112,0.019141255,0.047012357,0.010808964,0.069984084,0.019428683,0.048238941,0.072630887,14.97752934,27.20441437,0,1.2705,1.5292,0.4113,0.4424,0.0839,0,1
Comp_94,NaYCoOsO6_R,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,-138.680006,4.0009087,5.577559,5.269673,7.566616,90.681129,90.006531,90.011368,222.381575,Pc,7,F-4 3m,216,2.117,2.679,1.3355,0.043083333,0.055,0.05,0,2.123,6.175,0.833,0.32,0.425,7.14,0.67,1.059,5.839,1.556833333,3.45025,0.051696323,-0.050848849,-0.014613111,-0.014613111,0.078726269,-1.050848849,0.021622948,0.021538561,0.051272586,0.014613111,0.564787559,0.021580755,0.053314361,0.565199713,16.81570695,22.5004675,0,1.1382,1.5937,0.4861,0,0,0.12725,2
Comp_95,NaYCoReO6_C,Na,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,-145.473722,4.5478,5.547225,5.339725,7.599163,90.008736,90.126015,89.209625,225.07018,P-1,2,P42/mmc,131,4.094,2.669,0.6705,0.018583333,0.035,0.03,0,2.112,6.129,0.772,0.323,0.4415,7.1495,0.622,0.97,4.554,1.558333333,3.453,0.035561379,-0.034922896,-0.008238187,-0.008238187,-0.050817677,0.051747237,0.000204832,-0.000613989,0.035242137,0.008238187,0.051282457,0.000409411,0.036192209,0.051284091,11.7477697,19.62760142,0.0479,1.0708,0,7.5762,0,0.1754,0,0
Comp_96,NaYCoReO6_L,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,-145.77039,4.67916681,5.518027,5.312512,7.698971,89.959007,89.878677,89.855766,225.690857,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,-0.018566871,0.015866222,0.040513384,0.006928095,0.067408549,0.017216547,0.041101494,0.069572422,14.00942003,26.81365663,0,1.2335,1.5596,0.4166,0.4562,0.0622,0,1
Comp_97,NaYCoReO6_R,Na,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,-145.256076,4.63551229,5.584927,5.291748,7.59104,90.355331,90.03598,89.962753,224.341346,Pc,7,F-4 3m,216,3.974,2.6895,0.7725,0.013166667,0.0525,0.0485,0,2.1215,6.172,0.8305,0.3125,0.413,7.151,0.63,0.983,4.526,1.558083333,3.462416667,0.049359177,-0.045865103,-0.013601375,-0.013601375,0.074505416,-1.045865103,0.019726166,0.019654692,0.04761214,0.013601375,0.560185259,0.019690429,0.049516798,0.56053121,16.7316515,21.70151678,0,1.1694,1.6678,0.5127,0,0,0.15055,2
Comp_98,NaYCoWO6_C,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,-154.666114,3.92791678,5.549794,5.335874,7.629241,90.41198,90.05809,89.108421,225.891427,P-1,2,P42/mmc,131,5.958,2.736,0.0325,0.0285,0.052,0.048,0,2.117,6.167,0.816,0.314,0.4135,7.13,0.72,1.144,4.1195,1.556916667,3.478583333,0.051630961,-0.050816046,-0.016996742,-0.016996742,-0.065554208,0.066268717,-0.014976356,0.014865009,0.051223503,0.016996742,0.065911462,0.014920683,0.053969774,0.067579195,16.57118102,22.69841163,0.0567,1.098,0,7.5692,0,0.2058,0,0
Comp_99,NaYCoWO6_L,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,-155.244718,3.76935074,5.513083,5.318647,7.74134,89.973427,89.993622,90.00412,226.992627,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,-0.016577002,0.016126023,0.0389623,0.003213103,0.067700279,0.016351513,0.039094563,0.069646965,13.8034137,26.05576435,0,1.2335,1.5596,0.4166,0.4562,0.0622,0,1
Comp_100,NaYCrWO6_L,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,-163.19699,5.30226558,5.477715,5.271069,8.065459,90.377045,89.995949,89.990364,232.872278,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,-0.020497502,0.019985214,0.040099347,0.014686372,0.064043317,0.020241358,0.042704182,0.067165907,16.45022671,24.60051812,0,1.15893,1.71131,0.66916,0.53848,0.07068,0,1
Comp_101,NaYFeOsO6_C,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,-143.110622,4.37774849,5.503802,5.338103,7.605667,89.948517,90.069794,89.467857,223.443579,P-1,2,P42/mmc,131,14.929,4.231,1.945,0.1915,0.054,0.048,0,2.122,6.17,0.823,0.3785,0.563,5.846,0.62,0.93,5.852,1.5535,3.462083333,0.047260121,-0.0466241,-0.015116716,-0.015116716,-0.061597816,0.062362164,-0.012778065,0.012250471,0.046942111,0.015116716,0.06197999,0.012514268,0.049316091,0.063230737,15.65659498,22.40673345,0.1688,1.4779,0,7.4164,0,0.06055,0,0
Comp_102,NaYFeOsO6_L,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,-143.08045,4.41713564,5.4882,5.323028,7.674098,89.976128,89.996536,89.99572,224.189874,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,-0.014791466,0.014320603,0.038597697,0.005700003,0.063798426,0.014556034,0.039016307,0.065437889,14.00142726,25.82345821,0,2.3413,5.7337,2.45875,0.4206,2.0955,0,1
Comp_103,NaYFeOsO6_L,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,-143.08045,4.41713564,5.4882,5.323028,7.674098,89.976128,89.996536,89.99572,224.189874,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,-0.014791466,0.014320603,0.038597697,0.005700003,0.063798426,0.014556034,0.039016307,0.065437889,14.00142726,25.82345821,0,1.20016,1.45108,0.614735,0.38843,0.04154,0,1
Comp_104,NaYFeOsO6_R,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,-142.942335,4.39381867,5.519215,5.30256,7.602312,90.056648,89.990715,89.979263,222.488866,Pc,7,F-4 3m,216,14.98,4.233,1.953,0.1935,0.054,0.05,0,2.123,6.169,0.823,0.38,0.5645,5.8445,0.62,0.931,5.853,1.553,3.462166667,0.047694203,-0.047217795,-0.011341809,-0.011341809,0.069265883,-1.047217795,0.01801804,0.018086195,0.047455999,0.011341809,0.558241839,0.018052118,0.048792504,0.558533642,15.84616566,20.44158341,0,1.2021,1.7098,0.53505,0,0,0.159,2
Comp_105,NaYFeReO6_C,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,-149.379287,4.86636985,5.522163,5.329179,7.592264,89.876923,89.936119,88.82766,223.382264,P-1,2,P42/mmc,131,5.887,4.1105,1.407,0.04025,0.053,0.048,0,2.121,6.171,0.829,0.3665,0.541,5.903,0.587,0.8805,4.607,1.555833333,3.470666667,0.049952028,-0.048831406,-0.017412064,-0.017412064,-0.061029712,0.061884425,-0.011043434,0.010543703,0.049391717,0.017412064,0.061457068,0.010793568,0.052371001,0.062397695,15.87537671,22.686251,0.0597,1.2822,0,7.3873,0,0.21215,0,0
Comp_106,NaYFeReO6_L,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,-149.377594,4.89785344,5.540253,5.290708,7.596417,90.17775,89.997887,89.994514,222.664053,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,-0.018015453,0.017718848,0.03717319,0.005178049,0.065186971,0.01786715,0.037532096,0.067591244,14.4395016,26.93660171,0,1.2705,1.5292,0.4113,0.4424,0.0839,0,1
Comp_107,NaYFeReO6_R,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,-149.208981,4.89785344,5.540253,5.290708,7.596417,90.17775,89.997887,89.994514,222.664053,Pc,7,F-4 3m,216,5.903,4.1005,1.396,0.04125,0.054,0.049,0,2.121,6.17,0.827,0.366,0.541,5.908,0.588,0.882,4.602,1.555833333,3.470666667,0.04555427,-0.044264344,-0.010649926,-0.010649926,0.071345202,-1.044264344,0.018528822,0.018497655,0.044909307,0.010649926,0.557804773,0.018513239,0.046154813,0.55811191,15.81765275,20.1811553,0,1.2021,1.7098,0.53505,0,0,0.159,2
Comp_108,NaYMnReO6_C,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,-153.377732,4.4105,5.602695,5.362853,7.657366,89.945045,90.518463,89.000954,230.032002,P-1,2,P42/mmc,131,7.615,4.4715,0.6835,0.00714575,0.053,0.048,0,2.121,6.166,0.8215,0.218,6.2175,4.949,0.6235,0.9725,4.5285,1.558833333,3.461083333,0.057858381,-0.056917578,-0.016765245,-0.016765245,-0.064053754,0.064922353,-0.008613789,0.008304852,0.05738798,0.016765245,0.064488054,0.008459321,0.059786735,0.065040519,17.6491125,25.75269774,0.1688,1.4779,0,2.2062,0,0.06055,0,0
Comp_109,NaYMnReO6_L,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,-153.764318,4.5779,5.555984,5.346961,7.774711,89.754997,90.01635,89.986839,230.96612,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,-0.017805236,0.017265856,0.038963933,0.005273225,0.069091953,0.017535546,0.039319142,0.07128249,15.03158949,28.85452105,0,1.4779,1.9479,0.5674,0.174,0.189,0,1
Comp_110,NaYMnReO6_R,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,-153.37734,4.4098,5.633466,5.3323,7.650145,90.423965,89.999062,90.007233,229.798943,Pc,7,F-4 3m,216,7.615,4.472,0.6835,0.024087083,0.053,0.048,0,2.121,6.166,0.821,0.218,6.218,4.949,0.6235,0.972,4.528,1.558833333,3.461083333,0.057576599,-0.056644317,-0.016492773,-0.016492773,-0.064069943,0.06498939,-0.008343976,0.008005423,0.057110458,0.016492773,0.064529667,0.0081747,0.059444226,0.065045397,17.67292315,25.74896434,0,1.2021,1.7098,0.53505,0,0,0.159,2
Comp_111,NaYNiOsO6_C,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,-135.593119,3.98421372,5.512878,5.295854,7.529223,90.103432,90.091896,89.032089,219.786679,P-1,2,P42/mmc,131,0.154,1.7065,1.318,0.044916667,0.055,0.05,0,2.123,6.178,0.839,0.3495,0.466,8.243,0.6715,1.065,5.8375,1.556666667,3.45075,0.057062381,-0.055934232,-0.019459961,-0.019459961,-0.06439709,0.065213139,-0.012885512,0.012370178,0.056498306,0.019459961,0.064805114,0.012627845,0.059755742,0.066023975,16.52002386,23.71625968,0.0582,1.1462,0,7.5377,0,0.1698,0,0
Comp_112,NaYNiOsO6_L,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,-135.842404,4.04376751,5.491235,5.284251,7.592211,90.219383,90.002281,89.987083,220.302059,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,-0.018646021,0.018106065,0.046315713,0.008605597,0.068038366,0.018376043,0.047108402,0.070476224,15.00234805,26.50012177,0,1.2453,1.4795,0.4046,0.4655,0.1133,0,1
Comp_113,NaYNiOsO6_R,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,-135.455958,4.00589954,5.537592,5.261403,7.516756,90.521255,90.000061,89.994057,218.995406,Pc,7,F-4 3m,216,0.157,1.7,1.331,0.041666667,0.056,0.052,0,2.123,6.177,0.835,0.352,0.469,8.246,0.672,1.065,5.841,1.556583333,3.4505,0.051487972,-0.050457979,-0.014236085,-0.014236085,0.077553827,-1.050457979,0.01948019,0.019653489,0.050972975,0.014236085,0.564005903,0.01956684,0.052923627,0.564345214,16.54356906,21.98243504,0,1.1995,1.6555,0.52165,0,0,0.1183,2
Comp_114,NaYNiReO6_C,Na,Y,Ni,Re,1,3,8,8,2,6,6,6,1.18,1.019,0.69,0.55,1.0995,0.62,0.879350081,-142.226046,4.5696,5.503943,5.304659,7.581087,90.118996,90.054832,88.659279,221.280367,P-1,2,P42/mmc,131,1.964,0.002,0.003,0.01198,0.053,0.049,0,2.122,6.175,0.836,0.3475,0.4625,8.241,0.629,0.9865,4.543,1.558,3.464,0.056307682,-0.055504777,-0.018137149,-0.018137149,-0.06225614,0.062953272,-0.008416021,0.007870456,0.055906229,0.018137149,0.062604706,0.008143239,0.058774677,0.063132096,16.22830782,23.75608741,0.0479,1.0708,0,7.5762,0,0.1754,0,0
Comp_115,NaYNiReO6_L,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,-142.22624,4.569,5.50458,5.304558,7.580082,90.126968,90.067429,88.652039,221.271625,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,-0.008424857,0.007845133,0.055839335,0.018170753,0.062681757,0.008134995,0.058721441,0.063207442,16.22362383,23.78043799,0,1.2335,1.5596,0.4166,0.4562,0.0622,0,1
Comp_116,NaYNiReO6_R,Na,Y,Ni,Re,1,3,8,8,2,6,6,6,1.18,1.019,0.69,0.55,1.0995,0.62,0.879350081,-142.073853,4.6563,5.548247006,5.265106,7.550575,90.471497,89.996925,89.99926,220.560738,Pc,7,F-4 3m,216,2.005,0.001,0.002,0.021437167,0.054,0.05,0,2.121,6.175,0.8345,0.346,0.4605,8.252,0.631,0.986,4.53,1.557916667,3.46325,0.048086808,-0.047367198,-0.013516178,-0.013516178,0.074794738,-1.047367198,0.019117448,0.019154735,0.047727003,0.013516178,0.561080968,0.019136092,0.04960397,0.561407198,16.35320673,20.96548115,0,1.1396,1.6364,0.50505,0,0,0.1229,2
Comp_117,NaYNiWO6_C,Na,Y,Ni,W,1,3,8,8,2,6,6,6,1.18,1.019,0.69,0.6,1.0995,0.645,0.868330657,-149.2526147,3.96692084,5.557874,5.327495,7.612483,89.836456,89.879791,88.675186,225.340508,P-1,2,P42/mmc,131,4.001,1.7065,0.0415,0.037333333,0.053,0.049,0,2.118,6.169,0.819,0.347,0.463,8.2195,0.722,1.148,4.074,1.5575,3.478416667,0.050391022,-0.049986284,-0.015405683,-0.015405683,-0.063550054,0.064781346,-0.014792784,0.014043652,0.050188653,0.015405683,0.0641657,0.014418218,0.052499866,0.06576566,15.89053765,22.25571532,0.0479,1.0708,0,7.5762,0,0.1754,0,0
Comp_118,NaYNiWO6_R,Na,Ln,Ni,W,1,3,8,8,2,6,6,6,1.18,1.019,0.69,0.6,1.0995,0.645,0.868330657,-149.751974,3.7064,5.540279,5.290389,7.59636,90.175247,89.998703,89.994141,222.650035,Pc,7,F-4 3m,216,3.998,1.706,0.045,0.003521417,0.052,0.049,0,2.12,6.174,0.822,0.346,0.459,8.214,0.723,1.144,4.0795,1.557416667,3.479166667,0.044093605,-0.043260832,-0.011317293,-0.011317293,0.075727279,-1.043260832,0.018093784,0.017625571,0.043677218,0.011317293,0.559494056,0.017859678,0.045119625,0.559779033,16.00581669,20.81062632,0,1.1382,1.5937,0.4861,0,0,0.12725,2
Comp_119,NaYVOsO6_L,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,-151.429592,5.11561365,5.467705,5.281967,7.62509,89.923912,89.999939,89.997589,220.214235,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,-0.015622342,0.015062584,0.038898551,0.007644554,0.062977579,0.015342463,0.039642609,0.064819492,12.18482178,23.16959838,0,1.12209,1.41549,0.598485,0.36065,0.04472,0,1
Comp_120,NdSnMnNiO6_C,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,-138.562593,5.87874691,5.292567,5.520325,7.643674,88.131393,89.206444,93.112976,222.847411,P-1,2,P42/mmc,131,9.7,2.754,1.75,0.0525,2.09,5.907,0.823,1.16,1.604,0.625,0.317,0.4685,4.9445,0.3615,0.47,8.2165,1.561666667,3.451833333,-0.016411745,0.016411745,-0.067121193,-0.067121193,0.01135189,-0.011351931,-0.062388789,0.062388748,0.016411745,0.067121193,0.011351911,0.062388769,0.06909848,0.063413124,21.84432991,27.29217057,0.26505,1.45635,0,2.14897,0,0.305015,0,0
Comp_121,NdSnMnNiO6_L,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,-137.900128,5.91228044,5.283393,5.461783,7.570332,90,89.681328,90,218.451764,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,-0.016978767,0.061466574,0.061466554,0.015478573,0.054852743,0.016978756,0.061466564,0.056994821,0.063768462,19.94102255,21.09869395,0,1.0692,1.68112,0.81687,0.33129,0.04331,0,1
Comp_122,RbTmCrReO6_R,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,-147.662418,4.6666274,5.583385,5.450974,7.706159,90.06147,90.056229,89.996964,234.535855,Pc,7,F-4 3m,216,1.815,0.024,0.02,0.036583333,1.951,5.3765,0.08,0.382,6.93,1.24,0.3835,0.6465,4.1805,0.5575,0.8105,4.594,1.55375,3.466583333,0.014565036,-0.013748008,-0.000461297,-0.000461297,0.055510224,-1.013748008,0.025451115,0.025064299,0.014156522,0.000461297,0.534629116,0.025257707,0.014164036,0.535225414,13.93945576,5.012586787,0,0.556,1.5032,0.39585,0,0,0.0286,2
Comp_123,RbTmCrWO6_R,Rb,Tm,Cr,W,1,3,8,8,2,6,6,6,1.61,0.994,0.8,0.6,1.302,0.7,0.914892883,-156.391848,4.40401623,5.613424,5.446533,8.246156,90.070175,90.006477,89.983879,252.115263,Pc,7,F-4 3m,216,7.649,0.033,0,0.01125,1.947,5.368,0.068,0.403,6.996,1.304,0.293,0.418,4.25,0.697,1.073,4.105,1.559166667,3.471666667,0.019081352,-0.018244752,-0.004249282,-0.004249282,0.055816839,-1.018244752,0.039891011,0.039777574,0.018663052,0.004249282,0.537030796,0.039834292,0.019140687,0.538506125,17.07361997,5.52409409,0,0.5239,1.7978,0.53925,0,0,0.3776,2
Comp_124,RbTmVReO6_R,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,-148.861621,4.74178425,5.612933,5.462659,7.701333,90.070267,89.994499,90.007271,236.134545,Pc,7,F-4 3m,216,0.12,0.014,0.015,0.037583333,1.95,5.375,0.079,0.379,6.9255,1.229,0.435,0.789,3.41,0.554,0.8055,4.612,1.55525,3.464833333,0.019175023,-0.01840335,-0.001469058,-0.001469058,0.057817516,-1.01840335,0.026268399,0.026251973,0.018789186,0.001469058,0.538110433,0.026260186,0.018846529,0.53875081,13.85090239,7.109183902,0,0.6552,1.505,0.4053,0,0,0.0441,2
Comp_125,RbTmVWO6_R,Rb,Tm,V,W,1,3,8,8,2,6,6,6,1.61,0.994,0.64,0.6,1.302,0.62,0.952045893,-157.565059,5.02519116,5.679349,5.508111,7.779477,89.829056,90.002724,89.996086,243.360267,Pc,7,F-4 3m,216,5.638,0.03,0.0045,0.003833333,1.948,5.372,0.075,0.385,6.9465,1.2495,0.346,0.5745,3.417,0.688,1.0555,4.1115,1.5565,3.47625,0.016135665,-0.015260666,-0.001704378,-0.001704378,0.061472436,-1.015260666,0.028688833,0.02878737,0.015698166,0.001704378,0.538366551,0.028738101,0.015790418,0.539133028,15.42314895,6.993505914,0,0.6075,1.6425,0.4399,0,0,0.1612,2
Comp_126,RbYCoReO6_L,Rb,Y,Co,Re,1,3,8,8,2,6,6,6,1.61,1.019,0.745,0.55,1.3145,0.6475,0.943364496,-143.738194,3.96709454,5.469385,5.276755,9.35962,86.878258,90.002312,90.00235,269.723452,P21,4,P4/nmm,129,3.885,2.637,0.7375,0.019,1.938,5.354,0.037,2.122,6.173,0.822,0.333,0.4245,7.176,0.632,0.9535,4.586,1.5595,3.4555,0.00577166,0.00596892,0.017894807,0.017894807,0.058340668,0.058263657,-0.021526293,0.021013798,0.00587029,0.017894807,0.058302163,0.021270045,0.018833067,0.062060914,7.687206018,23.83826117,0,0.93693,0.93529,0.359565,0.80254,0.00914,0,1
Comp_127,RbYCrOsO6_R,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,-145.676002,4.49628933,5.580706,5.464483,7.740271,89.963707,89.994141,90.002014,236.04471,Pc,7,F-4 3m,216,0.099,0.026,0.02,0.114333333,1.95,5.376,0.079,2.114,6.124,0.7705,0.388,0.658,4.175,0.602,0.892,5.844,1.555,3.458166667,0.013376365,-0.01266735,-0.000936419,-0.000936419,0.05368755,-1.01266735,0.019969435,0.019946092,0.013021857,0.000936419,0.53317745,0.019957764,0.013055483,0.533550846,12.56073745,6.365437415,0,0.561,1.3355,0.35185,0,0,0.02295,2
Comp_128,RbYCrWO6_C,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,-159.785194,4.47394011,5.812552,5.768918,7.662055,91.189812,91.132484,83.226074,255.037709,P-1,2,P42/mmc,131,7.622,3.5775,0.149,0.018166667,1.946,5.366,0.062,2.112,6.1205,0.756,0.33,0.482,4.3005,0.7015,1.1035,4.093,1.56325,3.473416667,0.020583892,-0.021864117,-0.01684287,-0.01684287,-0.037688474,0.042501771,0.028394446,-0.02513563,0.021224005,0.01684287,0.040095123,0.026765038,0.02709503,0.048207739,11.03218854,21.38817498,0.0187,1.1213,0,1.2865,0,0.30245,0,0
Comp_129,RbYFeReO6_L,Rb,Y,Fe,Re,1,3,8,8,2,6,6,6,1.61,1.019,0.78,0.55,1.3145,0.665,0.935171504,-147.3345,4.00824972,5.520309,5.339923,9.241443,87.2229,89.941193,88.745445,272.034313,P21,4,P4/nmm,129,9.828,3.652,0.8605,0.050166667,1.9385,5.353,0.038,2.121,6.167,0.8065,0.3185,0.4065,6.1225,0.6285,0.9445,4.5825,1.560416667,3.454833333,-0.002302803,-0.00059116,0.02191345,0.02191345,0.061533029,0.061449016,-0.020156359,0.013589362,0.001446981,0.02191345,0.061491022,0.016872861,0.021961171,0.063763934,7.788377649,24.95527698,0,1.12392,1.43949,0.397725,1.66447,0.05658,0,1
Comp_130,RbYFeWO6_C,Rb,Y,Fe,W,1,3,8,8,2,6,6,6,1.61,1.019,0.78,0.6,1.3145,0.69,0.923711069,-155.258375,4.2345,5.712844,5.609367,7.743811,89.562256,90.589432,88.651314,248.064235,P-1,2,P42/mmc,131,7.91,3.7175,0.0245,0.001433667,1.948,5.368,0.068,2.105,6.11,0.7315,0.2905,0.3785,6.094,0.707,1.1105,4.0795,1.55925,3.465416667,0.024727279,-0.024312096,0.000214014,0.000214014,-0.050333614,0.051436272,-0.016538065,0.015762371,0.024519687,0.000214014,0.050884943,0.016150218,0.024520621,0.053386393,12.4361836,12.15586902,0.097,0.6967,0,1.4536,0,0.2814,0,0
Comp_131,RbYFeWO6_R,Rb,Y,Fe,W,1,3,8,8,2,6,6,6,1.61,1.019,0.78,0.6,1.3145,0.69,0.923711069,-155.462047,4.19511198,5.708687,5.514185,7.901986,89.816498,89.994209,90.015434,248.743426,Pc,7,F-4 3m,216,7.892,3.71,0.04,0.023833333,1.947,5.37,0.068,2.117,6.137,0.78,0.277,0.351,6.076,0.705,1.0915,4.109,1.561,3.46525,0.014119913,-0.013259078,-0.000230502,-0.000230502,0.061838082,-1.013259078,0.023333102,0.023203771,0.013689495,0.000230502,0.53754858,0.023268437,0.013691436,0.538051945,14.0685299,9.029973913,0,0.6969,1.5153,0.44,0,0,0.207,2
Comp_132,RbYMnReO6_C,Rb,Y,Mn,Re,1,3,8,8,2,6,6,6,1.61,1.019,0.83,0.55,1.3145,0.69,0.923711069,-150.366057,4.09155843,5.746124,5.634502,7.81961,89.535828,91.16716,88.07653,252.967024,P-1,2,P42/mmc,131,7.629,4.5,0.704,0.016333333,1.947,5.365,0.065,2.11,6.115,0.75,0.2095,6.203,4.943,0.6175,0.953,4.5025,1.560666667,3.448833333,0.03596104,-0.035256179,-0.003658795,-0.003658795,-0.05289078,0.053699834,-0.006367792,0.00589237,0.03560861,0.003658795,0.053295307,0.006130081,0.035796087,0.053646693,12.89031635,17.8613452,0.0729,0.904,0,1.4828,0,0.30195,0,0
Comp_133,RbYMnReO6_L,Rb,Y,Mn,Re,1,3,8,8,2,6,6,6,1.61,1.019,0.83,0.55,1.3145,0.69,0.923711069,-151.524938,4.12466687,5.592387,5.412084,8.850473,88.344063,90.006271,89.985573,267.760683,P21,4,P4/nmm,129,7.525,4.446,0.688,0.033416667,1.941,5.354,0.045,2.118,6.159,0.7855,0.226,6.218,4.951,0.628,0.946,4.58,1.563666667,3.455583333,-0.008472786,-0.008483461,0.016856188,0.016856188,0.064452106,0.064481652,-0.012933713,0.012425948,0.008478123,0.016856188,0.064466879,0.01267983,0.018868218,0.065702029,6.402242181,25.22896547,0,1.16799,1.31336,0.392415,1.44552,0.05166,0,1
Comp_134,RbYMnReO6_R,Rb,Y,Mn,Re,1,3,8,8,2,6,6,6,1.61,1.019,0.83,0.55,1.3145,0.69,0.923711069,-150.482535,4.28722112,5.754154,5.558311,7.881858,89.883858,89.999657,89.985291,252.087918,Pc,7,F-4 3m,216,7.669,4.497,0.685,0.0155,1.947,5.365,0.066,2.117,6.135,0.787,0.204,6.194,4.933,0.615,0.935,4.513,1.560833333,3.4475,0.016123141,-0.015391835,0.000572312,0.000572312,0.068049186,-1.015391835,0.020469156,0.02060733,0.015757488,0.000572312,0.541720511,0.020538243,0.015767878,0.542109704,14.39909381,10.66742413,0,0.7981,1.5281,0.46085,0,0,0.23145,2
Comp_135,RbYMnWO6_C,Rb,Y,Mn,W,1,3,8,8,2,6,6,6,1.61,1.019,0.83,0.6,1.3145,0.715,0.912528126,-159.399286,4.09240192,5.740463,5.642285,7.860745,88.809532,91.429695,89.383949,254.453914,P-1,2,P42/mmc,131,9.61,4.5395,0.08,0.019916667,1.948,5.366,0.067,2.107,6.113,0.741,0.205,6.195,4.9385,0.705,1.1085,4.065,1.5605,3.462916667,0.029380007,-0.029083588,0.001434449,0.001434449,-0.050390028,0.05196159,-0.019220158,0.018150379,0.029231798,0.001434449,0.051175809,0.018685269,0.029266972,0.054480297,13.37787057,10.66212393,0.1663,0.7104,0,1.5945,0,0.32455,0,0
Comp_136,RbYNiOsO6_C,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,-132.322494,3.77100612,5.636164,5.569323,7.592604,89.44735,90.5196,88.402687,238.214853,P-1,2,P42/mmc,131,0.2,1.7375,1.297,0.05,1.948,5.366,0.068,2.11,6.1215,0.752,0.34,0.443,8.2095,0.6625,1.035,5.816,1.56,3.439166667,0.026971746,-0.026205596,-0.00423846,-0.00423846,-0.047216282,0.048071693,-0.004013684,0.003489999,0.026588671,0.00423846,0.047643987,0.003751842,0.026924375,0.047791483,11.64468464,13.71959468,0.0845,0.7146,0,1.2878,0,0.27805,0,0
Comp_137,RbYNiOsO6_R,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,-131.931912,3.79369235,5.641764,5.478571,7.706214,89.907341,89.999367,89.996147,238.189554,Pc,7,F-4 3m,216,0.199,1.7205,1.2935,0.0465,1.949,5.369,0.074,2.1155,6.132,0.781,0.33,0.419,8.197,0.657,1.022,5.827,1.56125,3.4345,0.013176878,-0.012559011,0.000278095,0.000278095,0.063165487,-1.012559011,0.019162191,0.019287835,0.012867944,0.000278095,0.537862249,0.019225013,0.012870949,0.538205723,13.33666747,8.08794682,0,0.6543,1.3926,0.4043,0,0,0.1297,2
Comp_138,RbYNiWO6_C,Rb,Y,Ni,W,1,3,8,8,2,6,6,6,1.61,1.019,0.69,0.6,1.3145,0.645,0.944546657,-148.175851,3.52525487,5.612983,5.554517,7.687695,89.668854,90.435173,88.837204,239.621927,P-1,2,P42/mmc,131,4.023,1.7705,0.0245,0.031333333,1.948,5.371,0.069,2.103,6.103,0.7215,0.341,0.4465,8.2045,0.71,1.1195,4.1005,1.558,3.46625,0.02084162,-0.020200249,-0.002812852,-0.002812852,-0.044169866,0.045298195,-0.004475925,0.003795252,0.020520935,0.002812852,0.04473403,0.004135588,0.020712819,0.044924788,10.68588219,11.62274161,0.0722,0.6434,0,1.2341,0,0.2446,0,0
Comp_139,RbYNiWO6_R,Rb,Y,Ni,W,1,3,8,8,2,6,6,6,1.61,1.019,0.69,0.6,1.3145,0.645,0.944546657,-148.148518,3.30956101,5.66393,5.492167,7.743951,89.958984,90.000153,89.998001,240.892946,Pc,7,F-4 3m,216,4.008,1.773,0.0345,0.028166667,1.948,5.373,0.073,2.113,6.129,0.762,0.325,0.409,8.17,0.706,1.098,4.115,1.558666667,3.4645,0.011738588,-0.010923874,-0.000689572,-0.000689572,0.065780557,-1.010923874,0.018775092,0.01885805,0.011331231,0.000689572,0.538352216,0.018816571,0.011352194,0.538680955,12.98656636,8.651748346,0,0.6852,1.3818,0.3994,0,0,0.14755,2
Comp_140,RbYVOsO6_C,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,-147.93029,4.79540588,5.598976,5.505255,7.659075,90.216919,89.814392,87.852997,235.912961,P-1,2,P42/mmc,131,3.782,0.0155,0.0095,0.089,1.948,5.369,0.07,2.108,6.116,0.748,0.488,0.9315,3.4835,0.589,0.8525,5.9275,1.555333333,3.458083333,0.020767756,-0.020149706,-0.004706103,-0.004706103,-0.044118599,0.044908927,-0.001167498,0.000605109,0.020458731,0.004706103,0.044513763,0.000886304,0.020993024,0.044522586,9.817630314,14.19487107,0.0475,0.6948,0,1.1202,0,0.2711,0,0
Comp_141,RbYVOsO6_R,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,-147.256791,4.7723757,5.593622,5.47294,7.680184,89.896294,89.994667,90.000343,235.117393,Pc,7,F-4 3m,216,1.922,0.016,0.013,0.11475,1.95,5.376,0.08,2.111,6.117,0.7595,0.475,0.894,3.452,0.582,0.849,5.9105,1.556333333,3.455166667,0.013984057,-0.013286468,-0.000774528,-0.000774528,0.049897296,-1.013286468,0.020623821,0.020766635,0.013635262,0.000774528,0.531591882,0.020695228,0.013657242,0.531994569,11.95850834,6.10707654,0,0.5647,1.3072,0.3266,0,0,0.0338,2
Comp_142,RbYVWO6_C,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,-161.214946,5.27770826,5.640933,5.563927,7.776839,89.71051,90.508621,89.097786,244.038672,P-1,2,P42/mmc,131,5.393,2.3275,0.3145,0.007583333,1.948,5.3685,0.069,2.103,6.101,0.729,0.386,0.67,3.4595,0.683,1.0535,4.117,1.558333333,3.474083333,0.021358507,-0.020240348,-0.003612571,-0.003612571,-0.043062811,0.043494386,-0.004521832,0.00405153,0.020799428,0.003612571,0.043278599,0.004286681,0.021110823,0.043490375,10.54556391,12.18535229,0.0651,0.6664,0,1.2415,0,0.25405,0,0
Comp_143,RbYVWO6_R,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,-161.075617,5.16769558,5.684725,5.531951,7.82177,89.902336,89.999527,90.013123,245.975705,Pc,7,F-4 3m,216,5.605,2.466,0.267,0.004232667,1.948,5.371,0.073,2.113,6.125,0.769,0.351,0.588,3.423,0.689,1.061,4.115,1.556666667,3.472166667,0.014179123,-0.013335932,-0.001463293,-0.001463293,0.058539742,-1.013335932,0.02282286,0.022572781,0.013757528,0.001463293,0.535937837,0.02269782,0.013835129,0.536418266,13.81612297,7.655714712,0,0.611,1.4605,0.3874,0,0,0.14745,2
Comp_144,SmSnMnNiO6_C,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,-138.932353,5.89879947,5.263643,5.521228,7.584844,88.141235,89.037888,92.92292,219.988849,P-1,2,P42/mmc,131,9.703,2.757,1.7515,0.052166667,2.128,6.002,0.912,1.159,1.604,0.629,0.3185,0.472,4.9455,0.363,0.4725,8.219,1.560666667,3.454833333,-0.01839139,0.01839139,-0.071711387,-0.071711387,0.013016574,-0.013016614,-0.064653917,0.064653876,0.01839139,0.071711387,0.013016594,0.064653896,0.074032198,0.065951179,22.54023347,27.62595394,0.25589,1.45985,0,2.2283,0,0.29223,0,0
Comp_145,SmSnMnNiO6_L,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,-138.270836,5.89300507,5.248804,5.467543,7.538058,90,89.62249,90,216.32296,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,-0.017138911,0.062394787,0.062394767,0.017907775,0.060888987,0.017138901,0.062394777,0.063467765,0.064705874,20.04883174,22.07621224,0,1.13914,1.75121,0.89533,0.29658,0.05494,0,1
Comp_146,SrCeMnNiO6_C,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,-140.96583,4.91807558,5.394142,5.467425,7.561691,90.468651,90.179535,89.774887,222.999652,P-1,2,P42/mmc,131,9.694,2.7185,1.7225,0.055333333,2.007,5.785,0.266,1.961,5.625,0.729,0.364,0.591,4.8875,0.369,0.4995,8.235,1.561833333,3.445166667,-0.006619604,0.006619604,-0.039118208,-0.039118208,0.012317677,-0.012317717,-0.051053714,0.051053674,0.006619604,0.039118208,0.012317697,0.051053694,0.039674342,0.052518619,15.33336083,16.57223454,0.0341,0.78593,0,1.48477,0,0.18469,0,0
Comp_147,SrCeMnNiO6_L,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,-140.62841,4.98498381,5.355428,5.422488,7.677805,90,89.914017,90,222.961238,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,-0.002251725,0.046756409,0.046756388,0.006356168,0.029222694,0.002251715,0.046756399,0.029905965,0.046810587,11.93524641,20.18777239,0,1.09268,0.98601,0.443025,0.58094,0.01007,0,1
Comp_148,SrCeMnNiO6_R,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,-140.78066,4.90688303,5.351549,5.488047,7.601822,90,90.025459,89.999786,223.26209,Pc,7,F-4 3m,216,9.693,2.716,1.726,0.054166667,2.008,5.791,0.274,1.963,5.622,0.737,0.361,0.584,4.883,0.365,0.49,8.224,1.562,3.444,-0.006126807,-0.00614221,-0.038323769,-0.038323769,0.016090341,0.016092276,-0.058030926,0.058027407,0.006134508,0.038323769,0.016091308,0.058029167,0.038811641,0.060218887,11.19436448,14.61040589,0,0.9283,1.3796,5.617,0,0,0.12,2
Comp_149,SrDyMnNiO6_C,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,-139.132734,3.12767621,5.357698,5.423235,7.475175,90.414063,90.253983,90.498978,217.183021,P-1,2,P42/mmc,131,7.914,2.5885,1.5615,-0.039,2.008,5.788,0.275,0.296,6.711,1.273,0.3755,0.608,4.8825,0.3915,0.5515,8.237,1.561,3.440416667,-0.006526573,0.006526573,-0.039322919,-0.039322919,0.011609063,-0.011609103,-0.052451447,0.052451406,0.006526573,0.039322919,0.011609083,0.052451427,0.039860859,0.053720787,14.54229887,17.51128521,0.04275,0.80972,0,1.37889,0,0.16841,0,0
Comp_150,SrDyMnNiO6_L,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,-139.362379,3.17801675,5.290988,5.399713,7.606609,90,90.094727,90,217.319119,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,-0.00994645,0.059579208,0.059579188,0.008838078,0.034135158,0.00994644,0.059579198,0.035260752,0.060403746,14.11411041,17.33791473,0,0.93805,1.12341,0.525875,0.48548,0.01651,0,1
Comp_151,SrGdMnNiO6_C,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,-139.166269,3.19319414,5.378117,5.410465,7.507283,90.359505,90.183197,90.340332,218.438464,P-1,2,P42/mmc,131,7.906,2.5895,1.5615,-0.039333333,2.007,5.785,0.268,0.224,6.514,1.204,0.3765,0.6085,4.885,0.3925,0.555,8.2405,1.56125,3.439166667,-0.005724318,0.005724318,-0.03486374,-0.03486374,0.009581092,-0.009581132,-0.047045766,0.047045726,0.005724318,0.03486374,0.009581112,0.047045746,0.035330556,0.048011456,13.61179256,15.97446064,0.02987,0.74596,0,1.27929,0,0.157335,0,0
Comp_152,SrGdMnNiO6_L,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,-139.355712,3.24881985,5.325048,5.382671,7.624166,90,90.123894,90,218.530826,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,-0.00744447,0.052030973,0.052030953,0.007769149,0.02938304,0.00744446,0.052030963,0.030392807,0.052560833,12.70024013,15.61520298,0,0.84877,1.05013,0.454645,0.44677,0.00911,0,1
Comp_153,SrHfMnNiO6_C,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,-142.63538,4.40087695,5.218186,5.516058,7.387694,91.000694,90.645668,89.742874,212.598131,P-1,2,P42/mmc,131,9.735,2.7555,1.728,0.055833333,2.014,5.805,0.305,0.475,0.726,2.099,0.3575,0.5735,4.87,0.368,0.4835,8.2265,1.5565,3.472666667,-0.007715797,0.007715797,-0.06474564,-0.06474564,0.033737195,-0.033737235,-0.076445365,0.076445324,0.007715797,0.06474564,0.033737215,0.076445344,0.065203768,0.083558904,22.57599354,24.30805201,0.1044,1.08389,0,2.12156,0,0.29699,0,0
Comp_154,SrHfMnNiO6_L,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,-142.27581,4.57160144,5.105904,5.438514,7.640201,90,89.893372,90,212.156769,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,-0.019806463,0.090746394,0.090746373,0.009222145,0.04369393,0.019806453,0.090746383,0.04465655,0.092882731,20.38344112,25.38031002,0,1.49668,1.45349,0.732965,0.92704,0.06807,0,1
Comp_155,SrHfMnNiO6_R,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,-142.07693,4.3747262,5.201423,5.49174,7.492723,89.971352,90.350273,90.012825,214.024582,Pc,7,F-4 3m,216,9.724,2.749,1.738,0.0545,2.011,5.802,0.294,0.494,0.7445,2.1785,0.354,0.5635,4.869,0.361,0.472,8.2095,1.556666667,3.471833333,-0.010513211,-0.010150615,-0.048279111,-0.048279111,0.036144821,0.036454957,-0.068981839,0.06885274,0.010331913,0.048279111,0.036299889,0.068917289,0.04937227,0.077892713,15.25875506,10.2432348,0,0.935,2.0039,5.2509,0,0,0.1359,2
Comp_156,SrHoMnNiO6_C,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,-139.104507,3.06948391,5.344131,5.434312,7.460256,90.429016,90.216034,90.622437,216.637845,P-1,2,P42/mmc,131,7.92,2.588,1.563,-0.038666667,2.009,5.79,0.279,0.33,6.813,1.27,0.375,0.6065,4.8805,0.391,0.5485,8.2345,1.560666667,3.440833333,-0.006992039,0.006992039,-0.042395969,-0.042395969,0.013137969,-0.01313801,-0.055772628,0.055772587,0.006992039,0.042395969,0.013137989,0.055772607,0.042968673,0.057299132,15.1909846,18.42150497,0.0457,0.85406,0,1.43776,0,0.17314,0,0
Comp_157,SrSmMnNiO6_C,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,-138.968997,3.18467905,5.408155,5.392307,7.550216,90.273605,90.166245,90.182716,220.17813,P-1,2,P42/mmc,131,7.881,2.59,1.5645,-0.040333333,2.006,5.781,0.261,2.113,5.98,0.855,0.3765,0.6095,4.8865,0.392,0.5565,8.242,1.561666667,3.437,-0.005020667,0.005020667,-0.029030777,-0.029030777,0.006412395,-0.006412436,-0.038784233,0.038784193,0.005020667,0.029030777,0.006412416,0.038784213,0.029461722,0.03931074,12.28977241,14.35463982,0.03009,0.66361,0,1.15692,0,0.14703,0,0
Comp_158,SrSnMnNiO6_C,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,-121.28573,4.55279631,5.247735,5.46943,7.511265,90.929764,90.653656,89.676926,215.543611,P-1,2,P42/mmc,131,9.72,2.765,1.73,0.052833333,2.014,5.805,0.3,1.124,1.508,0.579,0.356,0.5685,4.852,0.3625,0.47,8.21,1.561833333,3.4405,-0.003740407,0.003740407,-0.058089567,-0.058089567,0.035510753,-0.035510794,-0.068957927,0.068957887,0.003740407,0.058089567,0.035510773,0.068957907,0.058209866,0.077564218,22.11350149,22.49290844,0.09723,1.03991,0,2.08071,0,0.26308,0,0
Comp_159,SrSnMnNiO6_R,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,-121.33538,4.79601065,5.286516,5.380691,7.627561,90.003746,89.633156,90.001945,216.96235,Pc,7,F-4 3m,216,9.704,2.742,1.739,0.055333333,2.008,5.79,0.2715,1.144,1.5565,0.584,0.357,0.564,4.869,0.362,0.472,8.204,1.562666667,3.438333333,-0.009768691,-0.009559683,-0.022611115,-0.022611115,-0.024446032,-0.024503396,-0.048091252,0.048225159,0.009664187,0.022611115,0.024474714,0.048158206,0.024589815,0.054020592,10.76568212,27.87440771,0,1.7051,1.084,5.30545,0,0,0.1498,2
Comp_160,SrTbMnNiO6_R,Sr,Tb,Mn,Ni,2,4,8,8,4,2,6,6,1.26,0.88,0.53,0.69,1.07,0.61,0.873192275,-139.129958,3.15730567,5.327747,5.445907,7.518802,90.004959,90.200615,90.003754,218.152291,Pc,7,F-4 3m,216,7.905,2.538,1.593,-0.036083333,2.007,5.786,0.271,0.265,6.616,1.271,0.377,0.61,4.8805,0.386,0.537,8.229,1.561166667,3.439333333,-0.003839077,-0.003846314,-0.027927428,-0.027927428,0.014517312,0.014540505,-0.061370168,0.061358806,0.003842695,0.027927428,0.014528909,0.061364487,0.028190557,0.063060998,9.702861827,12.55129192,0,0.8247,1.2591,5.5934,0,0,0.1118,2
Comp_161,SrTmMnNiO6_C,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,-138.976342,3.02300578,5.327281,5.443826,7.427501,90.451134,90.293556,90.614052,215.381448,P-1,2,P42/mmc,131,7.93,2.589,1.564,-0.038833333,2.01,5.792,0.285,0.396,7.007,1.281,0.3745,0.605,4.8785,0.39,0.546,8.232,1.560666667,3.442333333,-0.007414528,0.007414528,-0.045856511,-0.045856511,0.015569805,-0.015569846,-0.059602558,0.059602518,0.007414528,0.045856511,0.015569825,0.059602538,0.04645207,0.061602613,16.3052552,19.3544969,0.05339,0.89295,0,1.53224,0,0.186845,0,0
Comp_162,TmSnMnNiO6_C,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,-139.538744,5.99803787,5.181754,5.464437,7.514753,88.423935,88.440269,92.754768,212.369847,P-1,2,P42/mmc,131,9.719,2.756,1.7525,0.052333333,0.424,7.109,1.351,1.156,1.626,0.652,0.319,0.4765,4.948,0.3675,0.4815,8.2295,1.5585,3.4655,-0.023333585,0.023333585,-0.077609331,-0.077609331,0.014312088,-0.014312128,-0.068761988,0.068761947,0.023333585,0.077609331,0.014312108,0.068761967,0.081041128,0.070235636,23.75305792,27.68566944,0.23645,1.47963,0,2.43151,0,0.27503,0,0
Comp_163,ZnCeMnNiO6_C,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,-128.27014,5.02213029,5.192932,5.224454,7.616082,90.193741,90.291725,87.963264,206.491824,P-1,2,P42/mmc,131,9.711,2.7065,1.731,0.054666667,0.433,0.422,9.881,1.967,5.638,0.73,0.3665,0.5975,4.885,0.371,0.499,8.234,1.561,3.441666667,0.010561478,-0.010561478,-0.023644263,-0.023644263,0.013633541,-0.013633582,-0.047432765,0.047432724,0.010561478,0.023644263,0.013633562,0.047432744,0.025895868,0.049353209,17.12375748,31.75364421,0.02056,1.49875,0,1.8114,0,0.170145,0,0
Comp_164,ZnCeMnNiO6_R,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,-128.23773,5.0377417,5.177121,5.313554,7.481586,90.000542,89.978401,89.998543,205.810269,Pc,7,F-4 3m,216,9.708,2.691,1.731,0.057166667,0.392,0.364,9.88,1.971,5.629,0.78,0.366,0.596,4.886,0.37,0.497,8.2305,1.5625,3.438166667,-0.006728937,-0.006747652,-0.043202808,-0.043202808,0.014561407,0.014577395,-0.05546341,0.055469482,0.006738295,0.043202808,0.014569401,0.055466446,0.043725133,0.057348009,20.0416426,26.01216434,0,1.352,1.819,5.6234,0,0,0.132,2
Comp_165,ZnSnMnNiO6_C,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,-108.4392528,4.84249319,5.046185,5.224419,7.468423,90.060509,89.861176,87.987091,196.770674,P-1,2,P42/mmc,131,9.736,2.77,1.743,0.05,0.413,0.408,9.89,1.124,1.603,0.648,0.366,0.5895,4.8545,0.3705,0.4915,8.2345,1.560666667,3.443666667,-0.002477583,0.002477583,-0.043257299,-0.043257299,0.028116096,-0.028116136,-0.069372187,0.069372147,0.002477583,0.043257299,0.028116116,0.069372167,0.043328194,0.07485328,22.73970767,27.29890481,0.0694,1.41355,0,2.40375,0,0.199195,0,0