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mattergen_XRD

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Condition Vector
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239
Mattergen
ErCdAgAu
data_[Er4Cd4Ag4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9575] _cell_length_b [6.9575] _cell_length_c [6.9575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErCdAgAu] _chemical_formula_sum '[Er4 Cd4 Ag4 Au4]' _cell_volume [336.7915] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.7500 1.0 Cd Cd1 4 0.2500 0.2500 0.2500 1.0 Ag Ag2 4 0.0000 0.0000 0.5000 1.0 Au Au3 4 0.0000 0.0000 0.0000 1.0 ]
[0.406,0.731,0.585,0.989,0.863,0.246,0.479,0.642,0.91,0.781,0.781,0.285,0.66,0.502,0.926,0.926,-100,-100,-100,-100,1.0,0.352,0.174,0.163,0.11,0.063,0.037,0.017,0.014,0.014,0.014,0.003,0.001,0.001,0.001,0.001,-100,-100,-100,-100]
Mattergen
EuLuAl2
data_[Eu1Lu1Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7590] _cell_length_b [3.7590] _cell_length_c [7.5008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [EuLuAl2] _chemical_formula_sum '[Eu1 Lu1 Al2]' _cell_volume [105.9876] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 1 0.5000 0.5000 0.5000 1.0 Lu Lu1 1 0.5000 0.5000 0.0000 1.0 Al Al2 2 0.0000 0.0000 0.2204 1.0 ]
[0.375,0.263,0.375,0.67,0.264,0.463,0.538,0.671,0.608,0.607,0.607,0.845,0.789,0.539,0.898,0.899,0.953,0.901,0.788,0.844,1.0,0.628,0.512,0.375,0.321,0.302,0.184,0.177,0.147,0.138,0.134,0.113,0.11,0.085,0.084,0.082,0.079,0.071,0.059,0.053]
Mattergen
Mg2Al2S5
data_[Mg2Al2S5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7113] _cell_length_b [3.7113] _cell_length_c [15.9507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg2Al2S5] _chemical_formula_sum '[Mg2 Al2 S5]' _cell_volume [190.2623] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.4046 1.0 Al Al1 2 0.3333 0.6667 0.8172 1.0 S S2 2 0.3333 0.6667 0.1221 1.0 S S3 2 0.3333 0.6667 0.6811 1.0 S S4 1 0.0000 0.0000 0.5000 1.0 ]
[0.362,0.062,0.544,0.546,0.399,0.308,0.333,0.248,0.799,0.315,0.185,0.668,0.903,0.123,0.606,0.88,0.692,0.662,0.924,0.601,1.0,0.86,0.805,0.748,0.539,0.416,0.414,0.262,0.245,0.216,0.206,0.149,0.123,0.117,0.113,0.101,0.093,0.088,0.083,0.076]
Mattergen
Zr3HN3
data_[Zr6H2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [6.6406] _cell_length_b [6.6406] _cell_length_c [4.5709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Zr3HN3] _chemical_formula_sum '[Zr6 H2 N6]' _cell_volume [174.5627] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0357 0.6819 0.7500 1.0 H H1 2 0.3333 0.6667 0.7500 1.0 N N2 6 0.0396 0.6886 0.2500 1.0 ]
[0.371,0.298,0.527,0.704,0.438,0.537,0.658,0.752,0.462,0.879,0.651,0.964,0.615,0.778,0.41,0.276,0.989,0.832,0.684,0.642,1.0,0.533,0.361,0.286,0.27,0.196,0.155,0.132,0.113,0.106,0.077,0.054,0.051,0.048,0.046,0.042,0.038,0.037,0.034,0.033]
Mattergen
RbNa3(MnCl3)4
data_[Rb3Na9Mn12Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [14.6135] _cell_length_b [14.6135] _cell_length_c [10.2425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [RbNa3(MnCl3)4] _chemical_formula_sum '[Rb3 Na9 Mn12 Cl36]' _cell_volume [1894.2802] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.0000 1.0 Na Na1 9 0.0000 0.5621 0.0000 1.0 Mn Mn2 9 0.0000 0.4362 0.5000 1.0 Mn Mn3 3 0.0000 0.0000 0.5000 1.0 Cl Cl4 18 0.0533 0.2287 0.1653 1.0 Cl Cl5 9 0.0000 0.5920 0.5000 1.0 Cl Cl6 9 0.0000 0.8444 0.5000 1.0 ]
[0.248,0.228,0.29,0.298,0.597,0.597,0.283,0.497,0.441,0.421,0.343,0.452,0.699,0.699,0.36,0.57,0.57,0.271,0.468,0.321,1.0,0.464,0.438,0.435,0.375,0.375,0.349,0.313,0.288,0.246,0.239,0.229,0.223,0.223,0.207,0.185,0.185,0.177,0.175,0.17]
Mattergen
Li6MgCu2
data_[Li18Mg3Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4489] _cell_length_b [4.4489] _cell_length_c [26.9774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li6MgCu2] _chemical_formula_sum '[Li18 Mg3 Cu6]' _cell_volume [462.4193] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.1892 1.0 Li Li1 6 0.0000 0.0000 0.2893 1.0 Li Li2 6 0.0000 0.0000 0.4233 1.0 Mg Mg3 3 0.0000 0.0000 0.0000 1.0 Cu Cu4 6 0.0000 0.0000 0.0942 1.0 ]
[0.259,0.451,0.454,0.316,0.219,0.486,0.267,0.505,0.296,0.526,0.568,0.655,0.648,0.822,0.711,0.68,0.844,0.331,0.975,0.82,1.0,0.492,0.376,0.361,0.308,0.292,0.239,0.204,0.202,0.143,0.122,0.12,0.115,0.115,0.107,0.101,0.1,0.098,0.086,0.074]
Mattergen
Tm3Fe7Cu2
data_[Tm9Fe21Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0150] _cell_length_b [5.0150] _cell_length_c [24.8488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm3Fe7Cu2] _chemical_formula_sum '[Tm9 Fe21 Cu6]' _cell_volume [541.2234] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 6 0.0000 0.0000 0.3592 1.0 Tm Tm1 3 -0.0000 -0.0000 0.5000 1.0 Fe Fe2 18 0.0015 0.5007 0.4164 1.0 Fe Fe3 3 0.0000 0.0000 0.0000 1.0 Cu Cu4 6 0.0000 0.0000 0.1667 1.0 ]
[0.468,0.398,0.362,0.395,0.464,0.763,0.843,0.692,0.231,0.753,0.503,0.713,0.486,0.507,0.758,0.715,0.491,0.622,0.238,0.469,1.0,0.595,0.507,0.365,0.355,0.223,0.202,0.162,0.145,0.138,0.131,0.127,0.116,0.112,0.112,0.108,0.105,0.091,0.079,0.078]
Mattergen
Pr3SnTe2
data_[Pr12Sn4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.9149] _cell_length_b [13.6485] _cell_length_c [7.8915] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5781] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr3SnTe2] _chemical_formula_sum '[Pr12 Sn4 Te8]' _cell_volume [803.2089] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2396 0.4203 0.9994 1.0 Pr Pr1 4 0.2500 0.2500 0.5000 1.0 Sn Sn2 4 0.0000 0.4145 0.2500 1.0 Te Te3 4 0.0000 0.0828 0.2500 1.0 Te Te4 4 0.0000 0.2478 0.7500 1.0 ]
[0.308,0.307,0.44,0.439,0.544,0.439,0.44,0.636,0.545,0.543,0.718,0.72,0.719,0.72,0.717,0.718,0.798,0.798,0.797,0.634,1.0,0.503,0.386,0.384,0.207,0.193,0.191,0.13,0.105,0.103,0.09,0.09,0.089,0.089,0.088,0.088,0.067,0.065,0.065,0.065]
Mattergen
Tb(CuP)2
data_[Tb1Cu2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9290] _cell_length_b [3.9290] _cell_length_c [6.4255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tb(CuP)2] _chemical_formula_sum '[Tb1 Cu2 P2]' _cell_volume [85.9011] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1.0 Cu Cu1 2 0.3333 0.6667 0.3626 1.0 P P2 2 0.3333 0.6667 0.7339 1.0 ]
[0.33,0.428,0.513,0.715,0.621,0.685,0.837,0.894,0.469,0.559,0.712,0.153,0.952,0.886,0.291,0.918,0.986,0.786,0.609,0.309,1.0,0.577,0.423,0.207,0.166,0.141,0.134,0.13,0.126,0.108,0.096,0.082,0.068,0.059,0.048,0.046,0.044,0.039,0.026,0.024]
Mattergen
SrTl2Ag2Br7
data_[Sr2Tl4Ag4Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8358] _cell_length_b [7.6172] _cell_length_c [14.0660] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3372] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrTl2Ag2Br7] _chemical_formula_sum '[Sr2 Tl4 Ag4 Br14]' _cell_volume [809.6600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1.0 Tl Tl1 4 0.2476 0.0000 0.3622 1.0 Ag Ag2 4 0.0929 0.5000 0.2008 1.0 Br Br3 8 0.1786 0.2528 0.8350 1.0 Br Br4 4 0.1705 0.5000 0.4009 1.0 Br Br5 2 0.0000 0.5000 0.0000 1.0 ]
[0.364,0.341,0.255,0.26,0.522,0.379,0.184,0.367,0.252,0.338,0.531,0.405,0.27,0.262,0.446,0.258,0.292,0.454,0.395,0.315,1.0,0.458,0.39,0.359,0.296,0.284,0.28,0.278,0.232,0.229,0.219,0.213,0.169,0.166,0.147,0.146,0.131,0.131,0.125,0.122]
Mattergen
Nd2MgGa4Ir3
data_[Nd2Mg1Ga4Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1574] _cell_length_b [4.1574] _cell_length_c [11.2579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2MgGa4Ir3] _chemical_formula_sum '[Nd2 Mg1 Ga4 Ir3]' _cell_volume [194.5793] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.7638 1.0 Mg Mg1 1 0.5000 0.5000 0.5000 1.0 Ga Ga2 2 0.0000 0.5000 0.3569 1.0 Ga Ga3 1 0.0000 0.0000 0.0000 1.0 Ga Ga4 1 0.5000 0.5000 0.0000 1.0 Ir Ir5 2 0.0000 0.5000 0.1320 1.0 Ir Ir6 1 0.0000 0.0000 0.5000 1.0 ]
[0.382,0.357,0.484,0.509,0.613,0.723,0.495,0.338,0.703,0.296,0.823,0.253,0.087,0.92,0.349,0.263,0.896,0.595,0.986,0.906,1.0,0.834,0.708,0.489,0.364,0.343,0.339,0.278,0.232,0.225,0.213,0.207,0.205,0.168,0.162,0.119,0.119,0.104,0.099,0.091]
Mattergen
HoNiPb
data_[Ho4Ni4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5705] _cell_length_b [4.5705] _cell_length_c [14.3200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HoNiPb] _chemical_formula_sum '[Ho4 Ni4 Pb4]' _cell_volume [259.0638] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1.0 Ho Ho1 2 0.0000 0.0000 0.2500 1.0 Ni Ni2 4 0.3333 0.6667 0.8923 1.0 Pb Pb3 4 0.3333 0.6667 0.1238 1.0 ]
[0.375,0.438,0.587,0.737,0.754,0.259,0.795,0.567,0.326,0.431,0.943,0.943,0.524,0.276,0.515,0.693,0.79,0.7,0.628,0.554,1.0,0.709,0.282,0.277,0.266,0.223,0.124,0.101,0.097,0.092,0.08,0.065,0.047,0.042,0.039,0.034,0.033,0.032,0.032,0.025]
Mattergen
Tm(Mn2C)6
data_[Tm3Mn36C18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.2695] _cell_length_b [9.2695] _cell_length_c [7.5379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm(Mn2C)6] _chemical_formula_sum '[Tm3 Mn36 C18]' _cell_volume [560.9056] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.0000 0.0000 1.0 Mn Mn1 18 0.0000 0.3669 0.5000 1.0 Mn Mn2 18 0.0902 0.1803 0.3692 1.0 C C3 18 0.0369 0.5185 0.2901 1.0 ]
[0.47,0.454,0.362,0.372,0.527,0.353,0.665,0.699,0.553,0.721,0.279,0.598,0.948,0.941,0.992,0.992,0.64,0.848,0.869,0.952,1.0,0.629,0.41,0.339,0.259,0.228,0.217,0.179,0.175,0.142,0.133,0.119,0.107,0.096,0.092,0.092,0.091,0.089,0.086,0.083]
Mattergen
Pr2B4Os5
data_[Pr8B16Os20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.5087] _cell_length_b [10.1037] _cell_length_c [11.5298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pr2B4Os5] _chemical_formula_sum '[Pr8 B16 Os20]' _cell_volume [641.7301] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.0000 0.1434 1.0 B B1 16 0.0000 0.1585 0.3674 1.0 Os Os2 8 0.2500 0.2500 0.0000 1.0 Os Os3 8 0.2500 0.2500 0.2500 1.0 Os Os4 4 0.0000 0.0000 0.5000 1.0 ]
[0.413,0.395,0.399,0.33,0.546,0.506,0.435,0.656,0.345,0.721,0.856,0.195,0.532,0.88,0.845,0.882,0.712,0.756,0.599,0.719,1.0,0.557,0.488,0.46,0.301,0.277,0.262,0.231,0.231,0.212,0.203,0.184,0.166,0.113,0.104,0.101,0.1,0.092,0.091,0.088]
Mattergen
Nd3Er2Mg3
data_[Nd6Er4Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7826] _cell_length_b [5.5373] _cell_length_c [22.6959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd3Er2Mg3] _chemical_formula_sum '[Nd6 Er4 Mg6]' _cell_volume [475.3749] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3736 1.0 Nd Nd1 2 0.0000 0.5000 0.5000 1.0 Er Er2 4 0.0000 0.5000 0.2638 1.0 Mg Mg3 4 0.0000 0.0000 0.1200 1.0 Mg Mg4 2 0.0000 0.5000 0.0000 1.0 ]
[0.364,0.359,0.282,0.35,0.087,0.644,0.509,0.265,0.632,0.221,0.762,0.657,0.535,0.479,0.61,0.652,0.451,0.887,0.848,0.613,1.0,0.271,0.239,0.238,0.228,0.195,0.169,0.161,0.138,0.113,0.101,0.096,0.089,0.085,0.084,0.081,0.08,0.077,0.057,0.057]
Mattergen
La2Sm3Al
data_[La4Sm6Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5731] _cell_length_b [18.1742] _cell_length_c [3.7976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2Sm3Al] _chemical_formula_sum '[La4 Sm6 Al2]' _cell_volume [384.6415] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3188 0.5000 1.0 Sm Sm1 4 0.0000 0.1356 0.0000 1.0 Sm Sm2 2 0.0000 0.5000 0.0000 1.0 Al Al3 2 0.0000 0.0000 0.5000 1.0 ]
[0.357,0.326,0.357,0.636,0.328,0.641,0.518,0.282,0.491,0.654,0.532,0.635,0.647,0.874,0.88,0.46,0.747,0.636,0.952,0.617,1.0,0.308,0.295,0.192,0.183,0.162,0.154,0.13,0.121,0.104,0.097,0.094,0.093,0.077,0.075,0.071,0.069,0.056,0.054,0.051]
Mattergen
KNaCoI4
data_[K2Na2Co2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6002] _cell_length_b [8.2002] _cell_length_c [9.4539] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3506] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KNaCoI4] _chemical_formula_sum '[K2 Na2 Co2 I8]' _cell_volume [562.3879] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2346 0.2500 0.0584 1.0 Na Na1 2 0.2321 0.2500 0.5590 1.0 Co Co2 2 0.2240 0.7500 0.3159 1.0 I I3 4 0.0017 0.5029 0.2687 1.0 I I4 2 0.4181 0.7500 0.1336 1.0 I I5 2 0.4359 0.7500 0.5835 1.0 ]
[0.277,0.295,0.291,0.316,0.327,0.328,0.319,0.472,0.423,0.477,0.491,0.273,0.51,0.219,0.22,0.181,0.299,0.251,0.483,0.162,1.0,0.339,0.326,0.297,0.279,0.276,0.266,0.242,0.229,0.227,0.198,0.191,0.15,0.15,0.149,0.147,0.144,0.133,0.127,0.127]
Mattergen
Rb2Li2SbSe4
data_[Rb4Li4Sb2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5194] _cell_length_b [4.2328] _cell_length_c [8.0712] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2140] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Li2SbSe4] _chemical_formula_sum '[Rb4 Li4 Sb2 Se8]' _cell_volume [497.5521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1395 0.0000 0.5549 1.0 Li Li1 4 0.1831 0.5000 0.9921 1.0 Sb Sb2 2 0.0000 0.0000 0.0000 1.0 Se Se3 4 0.0181 0.5000 0.7730 1.0 Se Se4 4 0.1927 0.0000 0.1678 1.0 ]
[0.341,0.311,0.341,0.524,0.306,0.475,0.399,0.566,0.135,0.412,0.595,0.359,0.365,0.447,0.249,0.152,0.243,0.642,0.795,0.265,1.0,0.419,0.401,0.29,0.272,0.26,0.241,0.223,0.207,0.188,0.162,0.161,0.14,0.136,0.135,0.126,0.123,0.101,0.095,0.093]
Mattergen
Ba2Cd3InAg4
data_[Ba2Cd3In1Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.9674] _cell_length_b [4.9674] _cell_length_c [11.3012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2Cd3InAg4] _chemical_formula_sum '[Ba2 Cd3 In1 Ag4]' _cell_volume [278.8566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7555 1.0 Cd Cd1 2 0.0000 0.5000 0.1224 1.0 Cd Cd2 1 0.0000 0.0000 0.5000 1.0 In In3 1 0.5000 0.5000 0.5000 1.0 Ag Ag4 2 0.0000 0.5000 0.3726 1.0 Ag Ag5 1 0.0000 0.0000 0.0000 1.0 Ag Ag6 1 0.5000 0.5000 0.0000 1.0 ]
[0.333,0.402,0.331,0.528,0.456,0.579,0.681,0.489,0.647,0.615,0.864,0.759,0.977,0.988,0.883,0.282,0.813,0.174,0.853,0.679,1.0,0.804,0.671,0.358,0.344,0.273,0.248,0.221,0.188,0.169,0.159,0.137,0.123,0.117,0.117,0.101,0.097,0.088,0.084,0.083]
Mattergen
LiTb3Mg2
data_[Li1Tb3Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7773] _cell_length_b [3.7773] _cell_length_c [11.3525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTb3Mg2] _chemical_formula_sum '[Li1 Tb3 Mg2]' _cell_volume [161.9750] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1.0 Tb Tb1 2 0.0000 0.0000 0.3333 1.0 Tb Tb2 1 0.0000 0.0000 0.0000 1.0 Mg Mg3 2 0.5000 0.5000 0.1659 1.0 ]
[0.372,0.262,0.373,0.261,0.666,0.46,0.666,0.535,0.602,0.603,0.603,0.838,0.783,0.534,0.947,0.891,0.893,0.893,0.999,0.839,1.0,0.752,0.499,0.378,0.375,0.347,0.188,0.181,0.159,0.158,0.158,0.121,0.115,0.091,0.091,0.081,0.08,0.08,0.063,0.06]
Mattergen
BaCe2FeS5
data_[Ba4Ce8Fe4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.8652] _cell_length_b [7.8652] _cell_length_c [13.5233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [BaCe2FeS5] _chemical_formula_sum '[Ba4 Ce8 Fe4 S20]' _cell_volume [836.5630] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.2500 1.0 Ce Ce1 8 0.1604 0.3396 0.0000 1.0 Fe Fe2 4 0.0000 0.5000 0.2500 1.0 S S3 16 0.1487 0.3513 0.3654 1.0 S S4 4 0.0000 0.0000 0.0000 1.0 ]
[0.359,0.291,0.401,0.291,0.468,0.293,0.358,0.23,0.536,0.467,0.516,0.578,0.578,0.749,0.503,0.568,0.658,0.744,0.145,0.603,1.0,0.717,0.444,0.391,0.361,0.328,0.236,0.203,0.189,0.187,0.173,0.154,0.153,0.149,0.149,0.143,0.138,0.135,0.133,0.118]
Mattergen
Ta3Nb3Ru2
data_[Ta6Nb6Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5814] _cell_length_b [4.5845] _cell_length_c [13.0861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ta3Nb3Ru2] _chemical_formula_sum '[Ta6 Nb6 Ru4]' _cell_volume [274.8559] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.5000 0.3708 1.0 Ta Ta1 2 0.0000 0.0000 0.5000 1.0 Nb Nb2 4 0.0000 0.5000 0.1276 1.0 Nb Nb3 2 0.0000 0.0000 0.0000 1.0 Ru Ru4 4 0.0000 0.0000 0.2502 1.0 ]
[0.435,0.437,0.437,0.79,0.791,0.631,0.934,0.228,0.625,0.786,0.786,0.314,0.939,0.94,0.497,0.546,0.342,0.441,0.634,0.588,1.0,0.248,0.247,0.17,0.17,0.168,0.108,0.088,0.085,0.085,0.085,0.049,0.027,0.027,0.026,0.023,0.015,0.015,0.011,0.011]
Mattergen
Ti4Nb3
data_[Ti8Nb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2998] _cell_length_b [3.2998] _cell_length_c [22.7170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti4Nb3] _chemical_formula_sum '[Ti8 Nb6]' _cell_volume [247.3611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.1436 1.0 Ti Ti1 4 0.0000 0.0000 0.4324 1.0 Nb Nb2 4 0.0000 0.0000 0.2852 1.0 Nb Nb3 2 0.0000 0.0000 0.0000 1.0 ]
[0.432,0.429,0.778,0.619,0.173,0.786,0.929,0.328,0.63,0.086,0.465,0.919,0.581,0.888,0.715,0.647,0.373,0.977,0.628,0.303,1.0,0.516,0.321,0.167,0.154,0.153,0.096,0.093,0.077,0.058,0.053,0.05,0.038,0.022,0.022,0.021,0.013,0.011,0.011,0.008]
Mattergen
TbEr5Pb6
data_[Tb2Er10Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1031] _cell_length_b [15.1524] _cell_length_c [7.8120] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8475] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbEr5Pb6] _chemical_formula_sum '[Tb2 Er10 Pb12]' _cell_volume [701.4295] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1.0 Er Er1 4 0.0000 0.3321 0.0000 1.0 Er Er2 4 0.0000 0.3352 0.5000 1.0 Er Er3 2 0.0000 0.0000 0.5000 1.0 Pb Pb4 8 0.0009 0.1676 0.7474 1.0 Pb Pb5 4 0.0044 0.5000 0.2480 1.0 ]
[0.338,0.397,0.335,0.395,0.526,0.556,0.674,0.533,0.674,0.679,0.704,0.562,0.711,0.825,0.826,0.838,0.842,0.697,0.903,0.908,1.0,0.657,0.512,0.333,0.302,0.256,0.145,0.145,0.144,0.142,0.127,0.124,0.124,0.081,0.08,0.078,0.077,0.066,0.064,0.063]
Mattergen
ScGeRh2
data_[Sc1Ge1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2107] _cell_length_b [4.2107] _cell_length_c [3.4784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScGeRh2] _chemical_formula_sum '[Sc1 Ge1 Rh2]' _cell_volume [61.6702] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1.0 Ge Ge1 1 0.0000 0.0000 0.5000 1.0 Rh Rh2 2 0.0000 0.5000 0.0000 1.0 ]
[0.443,0.477,0.851,0.78,0.693,0.585,0.955,0.333,0.285,0.563,0.686,0.234,0.762,0.786,0.371,0.617,0.537,0.637,0.825,0.926,1.0,0.402,0.276,0.178,0.128,0.109,0.104,0.082,0.062,0.039,0.022,0.02,0.016,0.014,0.014,0.007,0.005,0.003,0.003,0.002]
Mattergen
Nd6Dy2YTm3
data_[Nd12Dy4Y2Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2771] _cell_length_b [10.8419] _cell_length_c [11.7754] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1002] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd6Dy2YTm3] _chemical_formula_sum '[Nd12 Dy4 Y2 Tm6]' _cell_volume [788.9611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2488 0.3330 0.7480 1.0 Nd Nd1 4 0.2497 0.0000 0.7478 1.0 Dy Dy2 4 0.0000 0.3333 0.0000 1.0 Y Y3 2 0.0000 0.0000 0.0000 1.0 Tm Tm4 4 0.0000 0.1667 0.5000 1.0 Tm Tm5 2 0.0000 0.5000 0.5000 1.0 ]
[0.337,0.393,0.337,0.343,0.391,0.56,0.568,0.667,0.669,0.67,0.671,0.677,0.701,0.561,0.569,0.831,0.665,0.676,0.7,0.911,1.0,0.665,0.501,0.477,0.336,0.244,0.233,0.144,0.142,0.142,0.141,0.137,0.124,0.121,0.116,0.075,0.073,0.069,0.062,0.059]
Mattergen
Li2Ga3Pd4
data_[Li8Ga12Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.5911] _cell_length_b [14.2687] _cell_length_c [7.4574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Li2Ga3Pd4] _chemical_formula_sum '[Li8 Ga12 Pd16]' _cell_volume [594.9417] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0000 0.1026 0.5781 1.0 Ga Ga1 8 0.2500 0.2357 0.2500 1.0 Ga Ga2 4 0.0000 0.0000 0.0000 1.0 Pd Pd3 8 0.0000 0.1781 0.9810 1.0 Pd Pd4 8 0.2500 0.0600 0.2500 1.0 ]
[0.448,0.231,0.502,0.191,0.415,0.56,0.543,0.406,0.304,0.308,0.809,0.426,0.939,0.577,0.442,0.447,0.571,0.277,0.744,0.62,1.0,0.674,0.462,0.461,0.359,0.337,0.261,0.245,0.24,0.228,0.208,0.161,0.145,0.138,0.134,0.123,0.122,0.115,0.111,0.097]
Mattergen
YbDyBi
data_[Yb4Dy4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7362] _cell_length_b [4.7362] _cell_length_c [17.0035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YbDyBi] _chemical_formula_sum '[Yb4 Dy4 Bi4]' _cell_volume [381.4130] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.3287 1.0 Dy Dy1 4 0.0000 0.5000 0.0000 1.0 Bi Bi2 4 0.0000 0.0000 0.1369 1.0 ]
[0.379,0.318,0.422,0.558,0.735,0.351,0.296,0.36,0.609,0.718,0.7,0.564,0.847,0.679,0.703,0.962,0.903,0.464,0.997,0.216,1.0,0.702,0.596,0.327,0.301,0.295,0.243,0.224,0.209,0.154,0.153,0.129,0.126,0.121,0.106,0.097,0.069,0.068,0.067,0.06]
Mattergen
Nd3Ho(ErTe3)2
data_[Nd6Ho2Er4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4361] _cell_length_b [4.3478] _cell_length_c [8.9435] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2305] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3Ho(ErTe3)2] _chemical_formula_sum '[Nd6 Ho2 Er4 Te12]' _cell_volume [729.2162] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1660 0.0000 0.8326 1.0 Nd Nd1 2 0.0000 0.5000 0.5000 1.0 Ho Ho2 2 0.0000 0.5000 0.0000 1.0 Er Er3 4 0.1664 0.0000 0.3321 1.0 Te Te4 4 0.0036 0.0000 0.2425 1.0 Te Te5 4 0.1639 0.5000 0.0917 1.0 Te Te6 4 0.1702 0.5000 0.5741 1.0 ]
[0.318,0.317,0.449,0.46,0.569,0.448,0.462,0.659,0.548,0.567,0.736,0.737,0.738,0.752,0.754,0.756,0.657,0.831,0.831,0.841,1.0,0.504,0.388,0.372,0.199,0.194,0.184,0.125,0.105,0.1,0.086,0.086,0.086,0.085,0.085,0.084,0.063,0.063,0.063,0.063]
Mattergen
Er2InGa3Cu4
data_[Er2In1Ga3Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1101] _cell_length_b [4.1101] _cell_length_c [10.3734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Er2InGa3Cu4] _chemical_formula_sum '[Er2 In1 Ga3 Cu4]' _cell_volume [175.2363] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.5000 0.7660 1.0 In In1 1 0.5000 0.5000 0.5000 1.0 Ga Ga2 2 0.0000 0.5000 0.1254 1.0 Ga Ga3 1 0.0000 0.0000 0.5000 1.0 Cu Cu4 2 0.0000 0.5000 0.3508 1.0 Cu Cu5 1 0.0000 0.0000 0.0000 1.0 Cu Cu6 1 0.5000 0.5000 0.0000 1.0 ]
[0.393,0.376,0.49,0.547,0.63,0.838,0.757,0.712,0.342,0.695,0.259,0.993,0.384,0.522,0.635,0.457,0.828,0.942,0.687,0.811,1.0,0.505,0.497,0.231,0.229,0.21,0.169,0.157,0.123,0.093,0.085,0.081,0.076,0.072,0.072,0.061,0.05,0.046,0.035,0.034]
Mattergen
TbSiNi
data_[Tb1Si1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0684] _cell_length_b [4.0684] _cell_length_c [3.8250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TbSiNi] _chemical_formula_sum '[Tb1 Si1 Ni1]' _cell_volume [54.8295] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.6667 0.3333 0.0000 1.0 Si Si1 1 0.3333 0.6667 0.5000 1.0 Ni Ni2 1 0.0000 0.0000 0.5000 1.0 ]
[0.385,0.495,0.281,0.64,0.746,0.84,0.528,0.889,0.607,0.912,0.577,0.997,0.786,0.258,0.811,0.565,0.964,0.827,-100,-100,1.0,0.361,0.34,0.227,0.207,0.201,0.099,0.087,0.086,0.059,0.05,0.045,0.04,0.04,0.036,0.035,0.009,0.002,-100,-100]
Mattergen
BaNi(RuO4)2
data_[Ba2Ni2Ru4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8737] _cell_length_b [5.7857] _cell_length_c [7.8090] _cell_angle_alpha [90.0000] _cell_angle_beta [93.2310] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaNi(RuO4)2] _chemical_formula_sum '[Ba2 Ni2 Ru4 O16]' _cell_volume [400.2768] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.5000 1.0 Ni Ni1 2 0.0000 0.0000 0.0000 1.0 Ru Ru2 4 0.1283 0.5000 0.7965 1.0 O O3 8 0.0131 0.2409 0.8040 1.0 O O4 4 0.1947 0.5000 0.5833 1.0 O O5 4 0.2274 0.0000 0.0387 1.0 ]
[0.322,0.243,0.379,0.25,0.343,0.332,0.223,0.429,0.496,0.598,0.627,0.65,0.533,0.263,0.383,0.556,0.634,0.667,0.538,0.601,1.0,0.924,0.61,0.48,0.472,0.37,0.332,0.272,0.184,0.183,0.18,0.175,0.169,0.157,0.142,0.131,0.123,0.121,0.12,0.118]
Mattergen
Ba2BPd6Au
data_[Ba6B3Pd18Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9811] _cell_length_b [5.9811] _cell_length_c [20.1274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2BPd6Au] _chemical_formula_sum '[Ba6 B3 Pd18 Au3]' _cell_volume [623.5648] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.2808 1.0 B B1 3 -0.0000 -0.0000 0.5000 1.0 Pd Pd2 18 0.0174 0.5087 0.7794 1.0 Au Au3 3 0.0000 0.0000 0.0000 1.0 ]
[0.435,0.364,0.397,0.398,0.632,0.69,0.461,0.61,0.783,0.196,0.59,0.841,0.332,0.214,0.274,0.312,0.819,0.843,0.448,0.388,1.0,0.852,0.706,0.685,0.408,0.404,0.267,0.217,0.196,0.19,0.189,0.185,0.182,0.178,0.177,0.174,0.16,0.137,0.136,0.121]
Mattergen
Tm(CuAs)2
data_[Tm1Cu2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0690] _cell_length_b [4.0690] _cell_length_c [6.4381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tm(CuAs)2] _chemical_formula_sum '[Tm1 Cu2 As2]' _cell_volume [92.3132] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.0000 1.0 Cu Cu1 2 0.3333 0.6667 0.3528 1.0 As As2 2 0.3333 0.6667 0.7416 1.0 ]
[0.321,0.421,0.495,0.699,0.665,0.862,0.553,0.599,0.805,0.468,0.153,0.912,0.88,0.954,0.766,0.837,0.706,0.52,0.899,0.636,1.0,0.827,0.69,0.232,0.213,0.198,0.183,0.175,0.144,0.132,0.113,0.112,0.109,0.077,0.068,0.061,0.053,0.035,0.026,0.022]
Mattergen
LiCoAgCl4
data_[Li2Co2Ag2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.9348] _cell_length_b [5.9348] _cell_length_c [10.4438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [LiCoAgCl4] _chemical_formula_sum '[Li2 Co2 Ag2 Cl8]' _cell_volume [367.8436] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1.0 Co Co1 2 0.0000 0.5000 0.2500 1.0 Ag Ag2 2 0.0000 0.0000 0.0000 1.0 Cl Cl3 8 0.2093 0.2604 0.3701 1.0 ]
[0.303,0.191,0.515,0.388,0.575,0.331,0.479,0.476,0.904,0.637,0.826,0.629,0.623,0.519,0.512,0.693,0.696,0.979,0.727,0.95,1.0,0.914,0.398,0.334,0.269,0.244,0.237,0.178,0.11,0.105,0.086,0.085,0.08,0.072,0.066,0.065,0.063,0.054,0.053,0.052]
Mattergen
K3Y2BiTe6
data_[K6Y4Bi2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8623] _cell_length_b [13.6189] _cell_length_c [8.6523] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6336] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Y2BiTe6] _chemical_formula_sum '[K6 Y4 Bi2 Te12]' _cell_volume [882.9275] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1646 0.5000 1.0 K K1 2 0.0000 0.5000 0.5000 1.0 Y Y2 4 0.0000 0.3331 0.0000 1.0 Bi Bi3 2 0.0000 0.0000 0.0000 1.0 Te Te4 8 0.2389 0.8310 0.2094 1.0 Te Te5 4 0.2314 0.5000 0.2087 1.0 ]
[0.299,0.119,0.299,0.441,0.411,0.54,0.441,0.411,0.379,0.517,0.615,0.54,0.379,0.717,0.717,0.717,0.488,0.801,0.517,0.674,1.0,0.549,0.5,0.372,0.342,0.192,0.186,0.171,0.17,0.115,0.104,0.096,0.085,0.081,0.081,0.081,0.071,0.062,0.058,0.053]
Mattergen
TaBePd2
data_[Ta1Be1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8191] _cell_length_b [2.8191] _cell_length_c [6.9849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaBePd2] _chemical_formula_sum '[Ta1 Be1 Pd2]' _cell_volume [55.5101] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1.0 Be Be1 1 0.5000 0.5000 0.0000 1.0 Pd Pd2 2 0.0000 0.0000 0.2049 1.0 ]
[0.457,0.381,0.506,0.141,0.901,0.68,0.43,0.845,0.737,0.854,0.883,0.799,0.582,0.992,0.527,0.754,0.695,0.922,0.353,0.941,1.0,0.664,0.446,0.374,0.276,0.258,0.248,0.18,0.144,0.13,0.121,0.109,0.07,0.065,0.064,0.022,0.02,0.011,0.008,0.001]
Mattergen
DyHoErAl
data_[Dy1Ho1Er1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.7384] _cell_length_b [4.7417] _cell_length_c [4.7436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [DyHoErAl] _chemical_formula_sum '[Dy1 Ho1 Er1 Al1]' _cell_volume [106.5784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.5000 0.5000 0.0000 1.0 Ho Ho1 1 0.5000 0.0000 0.5000 1.0 Er Er2 1 0.0000 0.5000 0.5000 1.0 Al Al3 1 0.0000 0.0000 0.0000 1.0 ]
[0.364,0.422,0.422,0.422,0.725,0.725,0.726,0.762,0.608,0.608,0.609,0.208,0.208,0.296,0.208,0.295,0.295,0.521,0.522,0.522,1.0,0.168,0.167,0.167,0.137,0.137,0.137,0.119,0.117,0.116,0.116,0.072,0.067,0.063,0.062,0.058,0.054,0.028,0.026,0.024]
Mattergen
Tb2Sm(ScBi2)3
data_[Tb4Sm2Sc6Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6198] _cell_length_b [13.1898] _cell_length_c [7.5993] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3507] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Sm(ScBi2)3] _chemical_formula_sum '[Tb4 Sm2 Sc6 Bi12]' _cell_volume [720.6034] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3329 0.0000 1.0 Sm Sm1 2 0.0000 0.0000 0.0000 1.0 Sc Sc2 4 0.0000 0.1653 0.5000 1.0 Sc Sc3 2 0.0000 0.5000 0.5000 1.0 Bi Bi4 8 0.2429 0.3321 0.7326 1.0 Bi Bi5 4 0.2474 0.0000 0.7338 1.0 ]
[0.319,0.32,0.456,0.457,0.566,0.456,0.456,0.276,0.66,0.564,0.566,0.748,0.748,0.749,0.275,0.748,0.749,0.75,0.276,0.349,1.0,0.498,0.392,0.369,0.209,0.196,0.186,0.167,0.126,0.105,0.093,0.091,0.091,0.091,0.084,0.081,0.081,0.081,0.077,0.072]
Mattergen
RbHg3Sb
data_[Rb4Hg12Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6899] _cell_length_b [11.9044] _cell_length_c [7.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbHg3Sb] _chemical_formula_sum '[Rb4 Hg12 Sb4]' _cell_volume [663.9827] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2649 0.2500 1.0 Hg Hg1 8 0.2307 0.0000 0.0000 1.0 Hg Hg2 4 0.0000 0.3892 0.7500 1.0 Sb Sb3 4 0.0000 0.1422 0.7500 1.0 ]
[0.378,0.307,0.165,0.32,0.313,0.425,0.435,0.204,0.414,0.721,0.525,0.7,0.559,0.811,0.487,0.648,0.626,0.505,0.462,0.584,1.0,0.579,0.57,0.546,0.497,0.423,0.412,0.258,0.243,0.183,0.183,0.178,0.171,0.164,0.15,0.145,0.138,0.135,0.122,0.118]
Mattergen
LaSi2Pd
data_[La8Si16Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4323] _cell_length_b [8.7233] _cell_length_c [16.3743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaSi2Pd] _chemical_formula_sum '[La8 Si16 Pd8]' _cell_volume [633.1020] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2524 0.0000 1.0 La La1 4 0.0000 0.5000 0.2038 1.0 Si Si2 8 0.0000 0.1443 0.1925 1.0 Si Si3 4 0.0000 0.0000 0.4282 1.0 Si Si4 4 0.0000 0.5000 0.4264 1.0 Pd Pd5 8 0.0000 0.2547 0.3507 1.0 ]
[0.368,0.378,0.452,0.433,0.46,0.288,0.781,0.226,0.365,0.64,0.257,0.55,0.77,0.661,0.546,0.607,0.278,0.73,0.25,0.429,1.0,0.322,0.26,0.193,0.167,0.145,0.132,0.127,0.126,0.121,0.12,0.116,0.115,0.113,0.095,0.085,0.079,0.079,0.079,0.079]
Mattergen
Eu2ZnPd
data_[Eu8Zn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3761] _cell_length_b [7.3761] _cell_length_c [7.3761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Eu2ZnPd] _chemical_formula_sum '[Eu8 Zn4 Pd4]' _cell_volume [401.3064] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 8 0.2500 0.2500 0.2500 1.0 Zn Zn1 4 0.0000 0.0000 0.5000 1.0 Pd Pd2 4 0.0000 0.0000 0.0000 1.0 ]
[0.382,0.684,0.549,0.92,0.805,0.268,0.619,0.472,0.863,0.863,0.232,0.975,0.451,0.602,0.849,0.731,0.731,0.961,-100,-100,1.0,0.363,0.177,0.158,0.112,0.079,0.035,0.025,0.018,0.018,0.014,0.011,0.007,0.003,0.002,0.002,0.002,0.001,-100,-100]
Mattergen
YInNi2
data_[Y2In2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4086] _cell_length_b [4.4086] _cell_length_c [8.5034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YInNi2] _chemical_formula_sum '[Y2 In2 Ni4]' _cell_volume [143.1307] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.3333 0.6667 0.7500 1.0 In In1 2 0.0000 0.0000 0.0000 1.0 Ni Ni2 4 0.3333 0.6667 0.0827 1.0 ]
[0.455,0.44,0.35,0.647,0.818,0.788,0.829,0.232,0.584,0.763,0.672,0.545,0.516,0.948,0.986,0.472,0.894,0.73,0.998,0.284,1.0,0.706,0.605,0.215,0.204,0.166,0.157,0.143,0.139,0.122,0.113,0.109,0.103,0.101,0.101,0.054,0.049,0.043,0.04,0.032]
Mattergen
Tb2SnI2
data_[Tb2Sn1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4182] _cell_length_b [4.4182] _cell_length_c [11.3752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tb2SnI2] _chemical_formula_sum '[Tb2 Sn1 I2]' _cell_volume [192.3025] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3333 0.6667 0.6489 1.0 Sn Sn1 1 0.0000 0.0000 0.5000 1.0 I I2 2 0.3333 0.6667 0.1811 1.0 ]
[0.312,0.086,0.454,0.439,0.559,0.742,0.72,0.37,0.816,0.646,0.258,0.516,0.826,0.463,0.802,0.533,0.173,0.785,0.984,0.273,1.0,0.49,0.355,0.346,0.2,0.172,0.131,0.117,0.112,0.112,0.087,0.08,0.061,0.06,0.059,0.054,0.052,0.041,0.041,0.04]
Mattergen
CaLaTlCl6
data_[Ca2La2Tl2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.3316] _cell_length_b [7.3316] _cell_length_c [13.6325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CaLaTlCl6] _chemical_formula_sum '[Ca2 La2 Tl2 Cl12]' _cell_volume [634.6132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.3333 0.6667 0.7500 1.0 La La1 2 0.3333 0.6667 0.2500 1.0 Tl Tl2 2 0.0000 0.0000 0.0000 1.0 Cl Cl3 12 0.0043 0.3714 0.6377 1.0 ]
[0.212,0.4,0.442,0.345,0.27,0.475,0.307,0.597,0.634,0.619,0.469,0.82,0.171,0.548,0.789,0.331,0.155,0.312,0.728,0.747,1.0,0.543,0.313,0.273,0.239,0.225,0.162,0.143,0.127,0.118,0.118,0.115,0.113,0.097,0.083,0.071,0.069,0.067,0.064,0.057]
Mattergen
Tb3Hg
data_[Tb6Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7906] _cell_length_b [5.3815] _cell_length_c [11.4797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb3Hg] _chemical_formula_sum '[Tb6 Hg2]' _cell_volume [234.1785] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.2796 1.0 Tb Tb1 2 0.0000 0.0000 0.5000 1.0 Hg Hg2 2 0.0000 0.0000 0.0000 1.0 ]
[0.365,0.37,0.346,0.658,0.514,0.628,0.765,0.663,0.533,0.886,0.648,0.857,0.37,0.476,0.202,0.531,0.872,0.992,0.777,0.799,1.0,0.257,0.235,0.187,0.16,0.125,0.098,0.098,0.093,0.08,0.08,0.051,0.05,0.05,0.048,0.037,0.034,0.034,0.03,0.03]
Mattergen
DyAg2Au
data_[Dy4Ag8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2146] _cell_length_b [10.1357] _cell_length_c [8.0659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyAg2Au] _chemical_formula_sum '[Dy4 Ag8 Au4]' _cell_volume [344.5559] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0609 0.2500 1.0 Ag Ag1 8 0.0000 0.3687 0.0557 1.0 Au Au2 4 0.0000 0.2339 0.7500 1.0 ]
[0.398,0.355,0.453,0.477,0.468,0.757,0.421,0.245,0.413,0.686,0.499,0.537,0.378,0.822,0.651,0.761,0.645,0.282,0.71,0.194,1.0,0.756,0.376,0.35,0.279,0.23,0.206,0.194,0.193,0.177,0.143,0.139,0.132,0.122,0.11,0.11,0.107,0.103,0.1,0.087]
Mattergen
Hf5Re4Rh
data_[Hf5Re4Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2771] _cell_length_b [3.2771] _cell_length_c [16.4397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf5Re4Rh] _chemical_formula_sum '[Hf5 Re4 Rh1]' _cell_volume [176.5567] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.5000 0.5000 0.1017 1.0 Hf Hf1 2 0.5000 0.5000 0.2993 1.0 Hf Hf2 1 0.5000 0.5000 0.5000 1.0 Re Re3 2 0.0000 0.0000 0.1983 1.0 Re Re4 2 0.0000 0.0000 0.4001 1.0 Rh Rh5 1 0.0000 0.0000 0.0000 1.0 ]
[0.431,0.432,0.781,0.78,0.624,0.925,0.621,0.927,0.06,0.12,0.18,0.308,0.389,0.24,0.354,0.326,0.471,0.584,0.499,0.449,1.0,0.498,0.353,0.177,0.173,0.113,0.087,0.057,0.037,0.011,0.007,0.004,0.004,0.003,0.003,0.003,0.003,0.003,0.002,0.002]
Mattergen
Yb(Se2Br3)2
data_[Yb1Se4Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7689] _cell_length_b [7.4950] _cell_length_c [8.1477] _cell_angle_alpha [80.8863] _cell_angle_beta [67.1914] _cell_angle_gamma [87.8839] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Yb(Se2Br3)2] _chemical_formula_sum '[Yb1 Se4 Br6]' _cell_volume [376.0840] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1.0 Se Se1 2 0.0870 0.5309 0.6769 1.0 Se Se2 2 0.2174 0.6191 0.3188 1.0 Br Br3 2 0.0811 0.1537 0.2759 1.0 Br Br4 2 0.3219 0.7293 0.9708 1.0 Br Br5 2 0.3283 0.2296 0.6872 1.0 ]
[0.158,0.308,0.267,0.29,0.173,0.404,0.391,0.317,0.531,0.514,0.317,0.22,0.328,0.413,0.199,0.411,0.556,0.452,0.383,0.453,1.0,0.989,0.723,0.72,0.674,0.648,0.429,0.327,0.299,0.292,0.283,0.279,0.278,0.267,0.253,0.245,0.228,0.227,0.197,0.189]
Mattergen
Nd2Sm(DyTm2)3
data_[Nd4Sm2Dy6Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1605] _cell_length_b [10.6559] _cell_length_c [11.6973] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0481] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Sm(DyTm2)3] _chemical_formula_sum '[Nd4 Sm2 Dy6 Tm12]' _cell_volume [756.1007] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.3333 0.0000 1.0 Sm Sm1 2 0.0000 0.0000 0.0000 1.0 Dy Dy2 4 0.0000 0.1666 0.5000 1.0 Dy Dy3 2 0.0000 0.5000 0.5000 1.0 Tm Tm4 8 0.2485 0.3335 0.7470 1.0 Tm Tm5 4 0.2482 0.0000 0.7469 1.0 ]
[0.343,0.398,0.343,0.345,0.398,0.571,0.574,0.68,0.681,0.681,0.681,0.684,0.714,0.572,0.575,0.844,0.679,0.683,0.714,0.932,1.0,0.671,0.501,0.49,0.336,0.242,0.236,0.143,0.142,0.142,0.142,0.139,0.123,0.12,0.118,0.076,0.072,0.07,0.062,0.06]
Mattergen
Na2ZrSnSe4
data_[Na2Zr1Sn1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2894] _cell_length_b [4.0651] _cell_length_c [7.3100] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1711] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2ZrSnSe4] _chemical_formula_sum '[Na2 Zr1 Sn1 Se4]' _cell_volume [205.8052] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.0000 0.5000 1.0 Na Na1 1 0.5000 0.5000 0.0000 1.0 Zr Zr2 1 0.0000 0.0000 0.0000 1.0 Sn Sn3 1 0.0000 0.5000 0.5000 1.0 Se Se4 2 0.2200 0.5000 0.2244 1.0 Se Se5 2 0.2270 0.0000 0.7680 1.0 ]
[0.337,0.142,0.336,0.481,0.482,0.469,0.495,0.609,0.282,0.437,0.701,0.586,0.588,0.814,0.794,0.615,0.776,0.44,0.795,0.792,1.0,0.556,0.484,0.352,0.336,0.181,0.176,0.176,0.118,0.114,0.108,0.09,0.082,0.077,0.072,0.071,0.067,0.067,0.066,0.064]
Mattergen
DyMoO4F
data_[Dy4Mo4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5626] _cell_length_b [7.3733] _cell_length_c [7.0229] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3113] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [DyMoO4F] _chemical_formula_sum '[Dy4 Mo4 O16 F4]' _cell_volume [470.1037] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2026 0.0000 0.1078 1.0 Mo Mo1 4 0.1524 0.5000 0.2803 1.0 O O2 8 0.2078 0.3097 0.1572 1.0 O O3 4 0.0420 0.5000 0.7750 1.0 O O4 4 0.2402 0.5000 0.5430 1.0 F F5 4 0.0137 0.0000 0.8292 1.0 ]
[0.268,0.313,0.148,0.217,0.3,0.343,0.393,0.501,0.519,0.406,0.547,0.204,0.521,0.347,0.549,0.658,0.512,0.45,0.557,0.307,1.0,0.833,0.693,0.633,0.496,0.432,0.312,0.3,0.294,0.273,0.206,0.203,0.2,0.196,0.161,0.158,0.139,0.138,0.134,0.129]
Mattergen
Ba(Li2Hg)6
data_[Ba3Li36Hg18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.2618] _cell_length_b [12.2618] _cell_length_c [9.8380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba(Li2Hg)6] _chemical_formula_sum '[Ba3 Li36 Hg18]' _cell_volume [1280.9895] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1.0 Li Li1 18 0.0000 0.3847 0.5000 1.0 Li Li2 18 0.0937 0.9063 0.3430 1.0 Hg Hg3 18 0.0266 0.5133 0.2632 1.0 ]
[0.274,0.324,0.449,0.319,0.221,0.266,0.428,0.545,0.161,0.661,0.562,0.682,0.574,0.395,0.592,0.484,0.46,0.818,0.716,0.518,1.0,0.999,0.448,0.421,0.407,0.385,0.293,0.239,0.211,0.197,0.192,0.162,0.152,0.144,0.139,0.138,0.117,0.113,0.108,0.101]
Mattergen
Rb(InAu2)6
data_[Rb3In18Au36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.3484] _cell_length_b [12.3484] _cell_length_c [9.8739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb(InAu2)6] _chemical_formula_sum '[Rb3 In18 Au36]' _cell_volume [1303.8886] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.0000 1.0 In In1 18 0.0606 0.5303 0.2457 1.0 Au Au2 18 0.0000 0.3878 0.5000 1.0 Au Au3 18 0.0850 0.1700 0.2894 1.0 ]
[0.35,0.413,0.42,0.514,0.342,0.447,0.22,0.456,0.809,0.809,0.69,0.429,0.791,0.489,0.744,0.509,0.159,0.881,0.881,0.682,1.0,0.824,0.685,0.548,0.511,0.405,0.399,0.296,0.211,0.211,0.18,0.155,0.15,0.144,0.126,0.115,0.113,0.113,0.113,0.111]
Mattergen
Ba6Na2IrO
data_[Ba12Na4Ir2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [8.2931] _cell_length_b [8.2931] _cell_length_c [13.0195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Ba6Na2IrO] _chemical_formula_sum '[Ba12 Na4 Ir2 O2]' _cell_volume [895.4309] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2354 0.2354 0.0037 1.0 Ba Ba1 2 0.0000 0.0000 0.2782 1.0 Ba Ba2 2 0.0000 0.0000 0.7543 1.0 Na Na3 4 0.0000 0.5000 0.2495 1.0 Ir Ir4 2 0.0000 0.0000 0.5013 1.0 O O5 2 0.0000 0.0000 0.9538 1.0 ]
[0.283,0.339,0.168,0.461,0.304,0.151,0.581,0.485,0.277,0.569,0.141,0.349,0.372,0.38,0.874,0.525,0.493,0.729,0.368,0.471,1.0,0.852,0.778,0.682,0.541,0.495,0.332,0.303,0.302,0.255,0.25,0.228,0.209,0.196,0.182,0.172,0.162,0.148,0.145,0.14]
Mattergen
Nd4GaAu3
data_[Nd4Ga1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9336] _cell_length_b [4.7317] _cell_length_c [11.3964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Nd4GaAu3] _chemical_formula_sum '[Nd4 Ga1 Au3]' _cell_volume [212.1180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.1407 1.0 Nd Nd1 1 0.0000 0.5000 0.8609 1.0 Nd Nd2 1 0.5000 0.0000 0.6375 1.0 Nd Nd3 1 0.5000 0.5000 0.3587 1.0 Ga Ga4 1 0.5000 0.5000 0.0823 1.0 Au Au5 1 0.0000 0.0000 0.4171 1.0 Au Au6 1 0.0000 0.5000 0.5851 1.0 Au Au7 1 0.5000 0.0000 0.9179 1.0 ]
[0.34,0.423,0.423,0.409,0.349,0.513,0.364,0.681,0.831,0.557,0.672,0.685,0.764,0.713,0.173,0.086,0.783,0.632,0.567,0.889,1.0,0.819,0.352,0.308,0.292,0.204,0.184,0.175,0.168,0.159,0.147,0.147,0.146,0.122,0.121,0.12,0.115,0.109,0.106,0.097]
Mattergen
Tb6ErSe8
data_[Tb24Er4Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.5369] _cell_length_b [11.5369] _cell_length_c [11.5369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb6ErSe8] _chemical_formula_sum '[Tb24 Er4 Se32]' _cell_volume [1535.5670] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 24 0.0000 0.2500 0.2500 1.0 Er Er1 4 0.0000 0.0000 0.0000 1.0 Se Se2 24 0.0000 0.0000 0.2508 1.0 Se Se3 8 0.2500 0.2500 0.2500 1.0 ]
[0.345,0.494,0.816,0.613,0.909,0.297,0.718,0.148,0.585,0.285,0.171,0.242,0.376,0.792,0.517,0.977,0.977,0.451,0.451,0.386,1.0,0.741,0.333,0.26,0.251,0.138,0.121,0.085,0.069,0.058,0.04,0.035,0.03,0.028,0.023,0.022,0.022,0.022,0.022,0.022]
Mattergen
Ti6Cd2NO
data_[Ti24Cd8N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3816] _cell_length_b [8.3816] _cell_length_c [8.3816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ti6Cd2NO] _chemical_formula_sum '[Ti24 Cd8 N4 O4]' _cell_volume [588.8208] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 24 0.0000 0.0000 0.2524 1.0 Cd Cd1 8 0.2500 0.2500 0.2500 1.0 N N2 4 0.0000 0.0000 0.5000 1.0 O O3 4 0.0000 0.0000 0.0000 1.0 ]
[0.413,0.48,0.697,0.835,0.335,0.236,0.88,0.595,0.54,0.967,0.79,0.744,0.744,0.923,0.525,0.634,0.634,0.999,0.999,0.395,1.0,0.601,0.358,0.338,0.311,0.13,0.116,0.115,0.072,0.057,0.047,0.036,0.036,0.017,0.001,0.0,0.0,0.0,0.0,0.0]
Mattergen
Nd5TaN6
data_[Nd10Ta2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1392] _cell_length_b [10.6218] _cell_length_c [6.1103] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4932] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd5TaN6] _chemical_formula_sum '[Nd10 Ta2 N12]' _cell_volume [375.6097] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1647 0.5000 1.0 Nd Nd1 4 0.0000 0.3330 0.0000 1.0 Nd Nd2 2 0.0000 0.5000 0.5000 1.0 Ta Ta3 2 0.0000 0.0000 0.0000 1.0 N N4 8 0.2222 0.1476 0.2229 1.0 N N5 4 0.2214 0.0000 0.7688 1.0 ]
[0.344,0.399,0.343,0.345,0.399,0.573,0.575,0.717,0.574,0.575,0.682,0.682,0.683,0.683,0.684,0.846,0.715,0.719,0.682,0.685,1.0,0.951,0.502,0.495,0.477,0.327,0.325,0.163,0.163,0.162,0.153,0.153,0.152,0.152,0.151,0.099,0.082,0.081,0.076,0.075]
Mattergen
PrSc2(TlSe2)3
data_[Pr2Sc4Tl6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1341] _cell_length_b [12.3261] _cell_length_c [8.1012] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0455] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrSc2(TlSe2)3] _chemical_formula_sum '[Pr2 Sc4 Tl6 Se12]' _cell_volume [681.0922] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1.0 Sc Sc1 4 0.0000 0.3331 0.0000 1.0 Tl Tl2 4 0.0000 0.1605 0.5000 1.0 Tl Tl3 2 0.0000 0.5000 0.5000 1.0 Se Se4 8 0.2454 0.1782 0.2018 1.0 Se Se5 4 0.2091 0.5000 0.1964 1.0 ]
[0.327,0.327,0.445,0.489,0.352,0.445,0.599,0.49,0.281,0.386,0.291,0.255,0.127,0.678,0.351,0.597,0.521,0.281,0.799,0.8,1.0,0.506,0.36,0.344,0.187,0.18,0.174,0.169,0.154,0.116,0.112,0.112,0.111,0.098,0.094,0.088,0.084,0.078,0.071,0.069]
Mattergen
Ba2AlGa
data_[Ba6Al3Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.5089] _cell_length_b [4.5089] _cell_length_c [27.7173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ba2AlGa] _chemical_formula_sum '[Ba6 Al3 Ga3]' _cell_volume [488.0115] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.7867 1.0 Ba Ba1 3 0.0000 0.0000 0.9633 1.0 Al Al2 3 0.0000 0.0000 0.5417 1.0 Ga Ga3 3 0.0000 0.0000 0.2085 1.0 ]
[0.311,0.291,0.256,0.444,0.358,0.634,0.106,0.213,0.55,0.433,0.727,0.475,0.497,0.557,0.58,0.685,0.952,0.538,0.753,0.647,1.0,0.603,0.571,0.562,0.476,0.353,0.273,0.227,0.202,0.182,0.175,0.16,0.153,0.132,0.119,0.117,0.114,0.11,0.109,0.108]
Mattergen
LiLa5In4
data_[Li1La5In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9080] _cell_length_b [3.9080] _cell_length_c [20.2474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiLa5In4] _chemical_formula_sum '[Li1 La5 In4]' _cell_volume [309.2237] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 La La1 2 0.5000 0.5000 0.1025 1.0 La La2 2 0.5000 0.5000 0.2997 1.0 La La3 1 0.5000 0.5000 0.5000 1.0 In In4 2 0.0000 0.0000 0.1963 1.0 In In5 2 0.0000 0.0000 0.3998 1.0 ]
[0.354,0.36,0.638,0.626,0.048,0.516,0.739,0.497,0.826,0.854,0.858,0.944,0.754,0.097,0.253,0.146,0.244,0.439,0.258,0.195,1.0,0.479,0.364,0.191,0.175,0.173,0.115,0.095,0.081,0.076,0.076,0.059,0.055,0.048,0.039,0.027,0.021,0.019,0.018,0.016]
Mattergen
Rb3LiCe3S8
data_[Rb9Li3Ce9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2359] _cell_length_b [8.2359] _cell_length_c [23.0809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3LiCe3S8] _chemical_formula_sum '[Rb9 Li3 Ce9 S24]' _cell_volume [1355.8283] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1.0 Li Li1 3 0.0000 0.0000 0.0000 1.0 Ce Ce2 9 0.0000 0.5000 0.0000 1.0 S S3 18 0.0126 0.5063 0.2725 1.0 S S4 6 0.0000 0.0000 0.2683 1.0 ]
[0.327,0.489,0.447,0.162,0.291,0.128,0.257,0.598,0.22,0.799,0.558,0.521,0.24,0.739,0.354,0.679,0.87,0.413,0.689,0.38,1.0,0.343,0.329,0.321,0.282,0.278,0.175,0.172,0.158,0.142,0.14,0.129,0.125,0.103,0.102,0.093,0.091,0.089,0.081,0.075]
Mattergen
Dy3YEr4
data_[Dy6Y2Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.2293] _cell_length_b [7.2703] _cell_length_c [6.2900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Dy3YEr4] _chemical_formula_sum '[Dy6 Y2 Er8]' _cell_volume [513.5128] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2497 0.3739 0.4821 1.0 Y Y1 2 0.0000 0.3740 0.1475 1.0 Dy Dy2 2 0.0000 0.6262 0.6478 1.0 Er Er3 4 0.2496 0.8762 0.4803 1.0 Er Er4 2 0.0000 0.1239 0.6480 1.0 Er Er5 2 0.0000 0.8759 0.1472 1.0 ]
[0.362,0.363,0.354,0.315,0.675,0.636,0.558,0.68,0.48,0.315,0.674,0.636,0.558,0.977,0.68,0.48,0.884,0.922,0.922,0.923,1.0,0.498,0.354,0.241,0.225,0.202,0.199,0.165,0.155,0.121,0.113,0.101,0.1,0.083,0.083,0.078,0.078,0.071,0.07,0.07]