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alldb_clean

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8.78k
ALEX_PBE
agm001917140
MnNiHgAu
data_[Mn4Ni4Hg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3577] _cell_length_b [6.3577] _cell_length_c [6.3577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnNiHgAu] _chemical_formula_sum '[Mn4 Ni4 Hg4 Au4]' _cell_volume [256.9794] _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 [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003302573
Pr2Mg2Zn15
data_[Pr6Mg6Zn45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.1599] _cell_length_b [9.1599] _cell_length_c [13.4924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2Mg2Zn15] _chemical_formula_sum '[Pr6 Mg6 Zn45]' _cell_volume [980.4048] _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 [ Pr Pr0 6 0.0000 0.0000 0.3410 1 Mg Mg1 6 0.0000 0.0000 0.1030 1 Zn Zn2 18 0.0000 0.2925 0.0000 1 Zn Zn3 18 0.0093 0.5047 0.1517 1 Zn Zn4 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001412037
TbSmDyTh
data_[Tb4Sm4Dy4Th4] 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 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0471] _cell_length_b [8.0471] _cell_length_c [8.0471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbSmDyTh] _chemical_formula_sum '[Tb4 Sm4 Dy4 Th4]' _cell_volume [521.1057] _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 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Dy Dy2 4 0.0000 0.0000 0.5000 1 Th Th3 4 0.2500 0.2500 0.7500 1 ]
QE_TB
JQE-230441
NaMgBe
data_[Na1Mg1Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3603] _cell_length_b [4.3603] _cell_length_c [2.4495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NaMgBe] _chemical_formula_sum '[Na1 Mg1 Be1]' _cell_volume [40.3310] _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 0.6667 0.3333 0.5000 1 Mg Mg1 1 0.3333 0.6667 0.5000 1 Be Be2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002788988
AlFe2Co
data_[Al4Fe8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.5521] _cell_length_b [6.5521] _cell_length_c [4.9157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlFe2Co] _chemical_formula_sum '[Al4 Fe8 Co4]' _cell_volume [211.0292] _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 [ Al Al0 4 0.0000 0.0000 0.5000 1 Fe Fe1 8 0.2234 0.2500 0.1250 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001909527
NpPaNiPt
data_[Np4Pa4Ni4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5963] _cell_length_b [6.5963] _cell_length_c [6.5963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpPaNiPt] _chemical_formula_sum '[Np4 Pa4 Ni4 Pt4]' _cell_volume [287.0165] _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 [ Np Np0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005601938
Nd2Sm3Y7
data_[Nd4Sm6Y14] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9107] _cell_length_b [37.9142] _cell_length_c [3.6315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd2Sm3Y7] _chemical_formula_sum '[Nd4 Sm6 Y14]' _cell_volume [813.8280] _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 0.3250 0.0000 1 Sm Sm1 4 0.0000 0.1491 0.5000 1 Sm Sm2 2 0.0000 0.0000 0.5000 1 Y Y3 4 0.0000 0.0725 0.0000 1 Y Y4 4 0.0000 0.2287 0.0000 1 Y Y5 4 0.0000 0.4121 0.5000 1 Y Y6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003439283
Er2PuPd3
data_[Er2Pu1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4403] _cell_length_b [3.4403] _cell_length_c [10.7927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er2PuPd3] _chemical_formula_sum '[Er2 Pu1 Pd3]' _cell_volume [127.7356] _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 0.0000 0.1650 1 Pu Pu1 1 0.0000 0.0000 0.5000 1 Pd Pd2 2 0.5000 0.5000 0.3165 1 Pd Pd3 1 0.5000 0.5000 0.0000 1 ]
OQMD
1646411
HoLu3Ni4
data_[Ho1Lu3Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.3401] _cell_length_b [4.0876] _cell_length_c [6.9058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2722] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [HoLu3Ni4] _chemical_formula_sum '[Ho1 Lu3 Ni4]' _cell_volume [150.7409] _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 [ Ho Ho0 1 0.6313 0.0000 0.6790 1 Lu Lu1 1 0.1317 0.5000 0.8215 1 Lu Lu2 1 0.3668 0.5000 0.3182 1 Lu Lu3 1 0.8688 0.0000 0.1798 1 Ni Ni4 1 0.1283 0.0000 0.5357 1 Ni Ni5 1 0.3708 0.0000 0.0396 1 Ni Ni6 1 0.6276 0.5000 0.9661 1 Ni Ni7 1 0.8748 0.5000 0.4601 1 ]
ALEX_PBE
agm001381815
LiErTmOs
data_[Li4Er4Tm4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8470] _cell_length_b [6.8470] _cell_length_c [6.8470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiErTmOs] _chemical_formula_sum '[Li4 Er4 Tm4 Os4]' _cell_volume [320.9965] _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 4 0.2500 0.2500 0.7500 1 Er Er1 4 0.0000 0.0000 0.5000 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
OQMD
419685
EuErGe2
data_[Eu4Er4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1803] _cell_length_b [7.1803] _cell_length_c [7.1803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuErGe2] _chemical_formula_sum '[Eu4 Er4 Ge8]' _cell_volume [370.1874] _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 4 0.0000 0.0000 0.0000 1 Er Er1 4 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002147622
GaGeF3
data_[Ga2Ge2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7192] _cell_length_b [5.7609] _cell_length_c [7.1833] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5369] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [GaGeF3] _chemical_formula_sum '[Ga2 Ge2 F6]' _cell_volume [189.0368] _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 [ Ga Ga0 2 0.1477 0.7500 0.8410 1 Ge Ge1 2 0.4098 0.7500 0.3529 1 F F2 4 0.2774 0.5207 0.1580 1 F F3 2 0.2172 0.2500 0.6894 1 ]
ALEX_PBE
agm001513168
BaCrC2N
data_[Ba1Cr1C2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6021] _cell_length_b [4.6021] _cell_length_c [5.4232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaCrC2N] _chemical_formula_sum '[Ba1 Cr1 C2 N1]' _cell_volume [114.8605] _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 1 0.0000 0.0000 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005719048
Ce5Pm3Sb8
data_[Ce15Pm9Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9923] _cell_length_b [8.9923] _cell_length_c [22.0391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce5Pm3Sb8] _chemical_formula_sum '[Ce15 Pm9 Sb24]' _cell_volume [1543.3516] _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 [ Ce Ce0 9 0.0000 0.5000 0.0000 1 Ce Ce1 3 -0.0000 -0.0000 0.5000 1 Ce Ce2 3 0.0000 0.0000 0.0000 1 Pm Pm3 9 0.0000 0.5000 0.5000 1 Sb Sb4 18 0.0004 0.5002 0.2502 1 Sb Sb5 6 0.0000 0.0000 0.2505 1 ]
OQMD
1531874
Ho3TePt
data_[Ho12Te4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.2291] _cell_length_b [7.2291] _cell_length_c [11.2839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ho3TePt] _chemical_formula_sum '[Ho12 Te4 Pt4]' _cell_volume [589.6934] _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 8 0.1640 0.3360 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.2500 1 Te Te2 4 0.0000 0.5000 0.2500 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
OQMD
305986
LuCl
data_[Lu1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4359] _cell_length_b [3.4359] _cell_length_c [3.4359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LuCl] _chemical_formula_sum '[Lu1 Cl1]' _cell_volume [40.5612] _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 [ Lu Lu0 1 0.5000 0.5000 0.5000 1 Cl Cl1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003701105
Zn6InAu8
data_[Zn18In3Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.9885] _cell_length_b [7.9885] _cell_length_c [14.8923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Zn6InAu8] _chemical_formula_sum '[Zn18 In3 Au24]' _cell_volume [823.0383] _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 [ Zn Zn0 18 0.0117 0.2150 0.3774 1 In In1 3 0.0000 0.0000 0.0000 1 Au Au2 18 0.0114 0.7045 0.1186 1 Au Au3 6 0.0000 0.0000 0.2290 1 ]
ALEX_SCAN
agm002297887
PrRhO3
data_[Pr4Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2812] _cell_length_b [9.5811] _cell_length_c [7.5261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrRhO3] _chemical_formula_sum '[Pr4 Rh4 O12]' _cell_volume [236.6058] _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 4 0.0000 0.2449 0.2500 1 Rh Rh1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.3700 0.5455 1 O O3 4 0.0000 0.0792 0.7500 1 ]
ALEX_PBE
agm001698883
CaMnOF2
data_[Ca1Mn1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1068] _cell_length_b [4.1068] _cell_length_c [4.1883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaMnOF2] _chemical_formula_sum '[Ca1 Mn1 O1 F2]' _cell_volume [70.6378] _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 [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001027570
SrTlCu
data_[Sr4Tl4Cu4] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0191] _cell_length_b [4.4145] _cell_length_c [5.7815] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5775] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrTlCu] _chemical_formula_sum '[Sr4 Tl4 Cu4]' _cell_volume [327.6482] _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 [ Sr Sr0 4 0.1191 0.0000 0.8195 1 Tl Tl1 4 0.0919 0.5000 0.3001 1 Cu Cu2 4 0.2216 0.0000 0.3822 1 ]
ALEX_PBE
agm001165436
Sm12Cd5Ru3
data_[Sm96Cd40Ru24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.4368] _cell_length_b [17.4368] _cell_length_c [17.4368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Sm12Cd5Ru3] _chemical_formula_sum '[Sm96 Cd40 Ru24]' _cell_volume [5301.4748] _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 [ Sm Sm0 96 0.0175 0.0903 0.6482 1 Cd Cd1 24 0.0000 0.2500 0.3750 1 Cd Cd2 16 0.0000 0.0000 0.0000 1 Ru Ru3 24 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm001791255
TaSe2BrF
data_[Ta1Se2Br1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3789] _cell_length_b [4.3789] _cell_length_c [5.2681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaSe2BrF] _chemical_formula_sum '[Ta1 Se2 Br1 F1]' _cell_volume [101.0148] _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 Se Se1 2 0.0000 0.5000 0.0000 1 Br Br2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001448234
BaAgPbAu2
data_[Ba1Ag1Pb1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2046] _cell_length_b [5.2046] _cell_length_c [5.1943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaAgPbAu2] _chemical_formula_sum '[Ba1 Ag1 Pb1 Au2]' _cell_volume [140.7029] _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 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002828697
Fe2IBr
data_[Fe8I4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.5074] _cell_length_b [5.5074] _cell_length_c [13.0043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Fe2IBr] _chemical_formula_sum '[Fe8 I4 Br4]' _cell_volume [394.4419] _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 [ Fe Fe0 8 0.2229 0.2500 0.6250 1 I I1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003690822
Nd12NiAu6
data_[Nd36Ni3Au18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [13.0384] _cell_length_b [13.0384] _cell_length_c [12.4314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Nd12NiAu6] _chemical_formula_sum '[Nd36 Ni3 Au18]' _cell_volume [1830.1905] _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 [ Nd Nd0 18 0.0304 0.8173 0.3959 1 Nd Nd1 18 0.0501 0.8498 0.8854 1 Ni Ni2 3 0.0000 0.0000 0.0000 1 Au Au3 18 0.0494 0.7771 0.6457 1 ]
OQMD
1216085
Sc
data_[Sc9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2499] _cell_length_b [3.2499] _cell_length_c [23.1721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc] _chemical_formula_sum '[Sc9]' _cell_volume [211.9546] _cell_formula_units_Z [9] 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 6 0.0000 0.0000 0.7781 1 Sc Sc1 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002543473
NaLa3Re
data_[Na1La3Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4232] _cell_length_b [5.4232] _cell_length_c [5.4232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaLa3Re] _chemical_formula_sum '[Na1 La3 Re1]' _cell_volume [159.5003] _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 0.0000 0.0000 0.0000 1 La La1 3 0.0000 0.0000 0.5000 1 Re Re2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001162354
EuTm2Pu
data_[Eu1Tm2Pu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5496] _cell_length_b [3.5496] _cell_length_c [9.9514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [EuTm2Pu] _chemical_formula_sum '[Eu1 Tm2 Pu1]' _cell_volume [125.3863] _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 0.0000 0.0000 0.5000 1 Tm Tm1 2 0.5000 0.5000 0.2303 1 Pu Pu2 1 0.0000 0.0000 0.0000 1 ]
OQMD
768338
HfTaCoB
data_[Hf4Ta4Co4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0882] _cell_length_b [6.0882] _cell_length_c [6.0882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfTaCoB] _chemical_formula_sum '[Hf4 Ta4 Co4 B4]' _cell_volume [225.6676] _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 [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.2500 0.2500 0.7500 1 Co Co2 4 0.2500 0.2500 0.2500 1 B B3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006014345
Pu4SbSe3
data_[Pu8Sb2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.4632] _cell_length_b [11.9341] _cell_length_c [4.2032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pu4SbSe3] _chemical_formula_sum '[Pu8 Sb2 Se6]' _cell_volume [424.5270] _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 [ Pu Pu0 4 0.0000 0.2560 0.5000 1 Pu Pu1 4 0.2378 0.5000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 Se Se3 4 0.2500 0.2500 0.0000 1 Se Se4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004703550
Cs4Pa3NiO12
data_[Cs8Pa6Ni2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.8563] _cell_length_b [8.8563] _cell_length_c [8.8563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Cs4Pa3NiO12] _chemical_formula_sum '[Cs8 Pa6 Ni2 O24]' _cell_volume [694.6294] _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 [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Pa Pa1 6 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0000 0.0000 0.2619 1 O O4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm003412667
Pr2In3Cu
data_[Pr2In3Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8415] _cell_length_b [4.8376] _cell_length_c [8.4246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pr2In3Cu] _chemical_formula_sum '[Pr2 In3 Cu1]' _cell_volume [156.5597] _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 [ Pr Pr0 1 0.0000 0.0000 0.4933 1 Pr Pr1 1 0.0000 0.5000 0.0121 1 In In2 1 0.5000 0.0000 0.1821 1 In In3 1 0.5000 0.0000 0.8367 1 In In4 1 0.5000 0.5000 0.6482 1 Cu Cu5 1 0.5000 0.5000 0.3277 1 ]
ALEX_PBE
agm001649132
Cs2RbNaMg
data_[Cs2Rb1Na1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.8163] _cell_length_b [7.8163] _cell_length_c [6.4896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2RbNaMg] _chemical_formula_sum '[Cs2 Rb1 Na1 Mg1]' _cell_volume [396.4826] _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 [ Cs Cs0 2 0.0000 0.5000 0.0000 1 Rb Rb1 1 0.5000 0.5000 0.5000 1 Na Na2 1 0.0000 0.0000 0.5000 1 Mg Mg3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1715298
Rb2Pt(ICl2)2
data_[Rb4Pt2I4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.1295] _cell_length_b [8.1295] _cell_length_c [8.8110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2Pt(ICl2)2] _chemical_formula_sum '[Rb4 Pt2 I4 Cl8]' _cell_volume [582.3058] _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 0.0000 0.5000 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.3298 1 Cl Cl3 8 0.2034 0.2034 0.0000 1 ]
ALEX_PBE
agm003491178
Er6Tm2Tl
data_[Er12Tm4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [10.4852] _cell_length_b [10.4852] _cell_length_c [4.8431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Er6Tm2Tl] _chemical_formula_sum '[Er12 Tm4 Tl2]' _cell_volume [532.4482] _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 [ Er Er0 8 0.0000 0.3358 0.5000 1 Er Er1 4 0.1626 0.8374 0.0000 1 Tm Tm2 4 0.1633 0.1633 0.0000 1 Tl Tl3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005705848
Rb4H3Br4
data_[Rb4H3Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.2451] _cell_length_b [13.9464] _cell_length_c [5.5755] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2442] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Rb4H3Br4] _chemical_formula_sum '[Rb4 H3 Br4]' _cell_volume [398.5704] _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 [ Rb Rb0 2 0.3617 0.2559 0.6203 1 Rb Rb1 1 0.9226 0.5000 0.0832 1 Rb Rb2 1 0.9298 0.0000 0.0714 1 H H3 2 0.7706 0.3119 0.3272 1 H H4 1 0.5159 0.0000 0.3426 1 Br Br5 2 0.9541 0.2467 0.0425 1 Br Br6 1 0.3284 0.0000 0.6547 1 Br Br7 1 0.3319 0.5000 0.6666 1 ]
ALEX_PBE
agm003074243
MgHRh3
data_[Mg4H4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3631] _cell_length_b [9.1915] _cell_length_c [5.2737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgHRh3] _chemical_formula_sum '[Mg4 H4 Rh12]' _cell_volume [259.9682] _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 [ Mg Mg0 4 0.0000 0.4415 0.7500 1 H H1 4 0.0000 0.1416 0.2500 1 Rh Rh2 8 0.2375 0.2949 0.2500 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
OQMD
1223010
PmIn
data_[Pm4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0502] _cell_length_b [7.0502] _cell_length_c [7.0502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmIn] _chemical_formula_sum '[Pm4 In4]' _cell_volume [350.4390] _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 [ Pm Pm0 4 0.2500 0.2500 0.7500 1 In In1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004862453
AcCe2PmAs4
data_[Ac1Ce2Pm1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4646] _cell_length_b [4.3069] _cell_length_c [7.4686] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4203] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcCe2PmAs4] _chemical_formula_sum '[Ac1 Ce2 Pm1 As4]' _cell_volume [226.4521] _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 [ Ac Ac0 1 0.5000 0.5000 0.0000 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 Ce Ce2 1 0.0000 0.5000 0.5000 1 Pm Pm3 1 0.5000 0.0000 0.5000 1 As As4 2 0.2345 0.0000 0.7365 1 As As5 2 0.2409 0.5000 0.2549 1 ]
ALEX_PBE
agm001665797
KNa2CaPb
data_[K1Na2Ca1Pb1] 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 Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1662] _cell_length_b [6.1662] _cell_length_c [6.1631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNa2CaPb] _chemical_formula_sum '[K1 Na2 Ca1 Pb1]' _cell_volume [234.3335] _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 [ K K0 1 0.5000 0.5000 0.5000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Ca Ca2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1222299
DyZn
data_[Dy4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4273] _cell_length_b [6.4273] _cell_length_c [6.4273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyZn] _chemical_formula_sum '[Dy4 Zn4]' _cell_volume [265.5112] _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 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 ]
OQMD
1101127
FeAuSO
data_[Fe2Au2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7532] _cell_length_b [3.7532] _cell_length_c [8.8200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [FeAuSO] _chemical_formula_sum '[Fe2 Au2 S2 O2]' _cell_volume [124.2438] _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 [ Fe Fe0 2 0.0000 0.5000 0.0957 1 Au Au1 2 0.0000 0.0000 0.5000 1 S S2 2 0.0000 0.5000 0.7235 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006095396
Ac(TlCd)6
data_[Ac2Tl12Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.9936] _cell_length_b [10.4702] _cell_length_c [11.4579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac(TlCd)6] _chemical_formula_sum '[Ac2 Tl12 Cd12]' _cell_volume [719.0258] _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 [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.3547 1 Tl Tl2 4 0.0000 0.3125 0.5000 1 Tl Tl3 4 0.0000 0.3493 0.0000 1 Cd Cd4 8 0.2500 0.2500 0.2500 1 Cd Cd5 4 0.0000 0.5000 0.2772 1 ]
ALEX_PBE
agm004434322
PRu2Cl
data_[P3Ru6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9072] _cell_length_b [2.9072] _cell_length_c [28.6745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PRu2Cl] _chemical_formula_sum '[P3 Ru6 Cl3]' _cell_volume [209.8856] _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 [ P P0 3 0.0000 0.0000 0.7231 1 Ru Ru1 3 0.0000 0.0000 0.2544 1 Ru Ru2 3 0.0000 0.0000 0.9983 1 Cl Cl3 3 0.0000 0.0000 0.5242 1 ]
ALEX_PBE
agm002624940
YTc3Ru
data_[Y1Tc3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6597] _cell_length_b [4.6597] _cell_length_c [4.6597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YTc3Ru] _chemical_formula_sum '[Y1 Tc3 Ru1]' _cell_volume [101.1750] _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 [ Y Y0 1 0.0000 0.0000 0.0000 1 Tc Tc1 3 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003447497
Ho2CuTe4
data_[Ho4Cu2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.5312] _cell_length_b [6.2240] _cell_length_c [8.5864] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4208] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ho2CuTe4] _chemical_formula_sum '[Ho4 Cu2 Te8]' _cell_volume [386.0595] _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 [ Ho Ho0 2 0.2180 0.2500 0.9285 1 Ho Ho1 2 0.2514 0.2500 0.4384 1 Cu Cu2 2 0.2180 0.7500 0.1770 1 Te Te3 4 0.4909 0.5040 0.7530 1 Te Te4 2 0.0698 0.7500 0.8740 1 Te Te5 2 0.0774 0.7500 0.4113 1 ]
ALEX_SCAN
agm001526303
LiTlReNi2
data_[Li1Tl1Re1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9626] _cell_length_b [3.9626] _cell_length_c [4.3188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTlReNi2] _chemical_formula_sum '[Li1 Tl1 Re1 Ni2]' _cell_volume [67.8160] _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 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Re Re2 1 0.0000 0.0000 0.5000 1 Ni Ni3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001998683
Ac2EuF
data_[Ac6Eu3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Eu 1.2000 1.8500 1.1985 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0181] _cell_length_b [4.0181] _cell_length_c [31.4412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2EuF] _chemical_formula_sum '[Ac6 Eu3 F3]' _cell_volume [439.6120] _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 [ Ac Ac0 6 0.0000 0.0000 0.1169 1 Eu Eu1 3 0.0000 0.0000 0.0000 1 F F2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001041774
KAcGa
data_[K4Ac4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3604] _cell_length_b [30.2972] _cell_length_c [4.3320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KAcGa] _chemical_formula_sum '[K4 Ac4 Ga4]' _cell_volume [572.2991] _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 [ K K0 4 0.0000 0.3107 0.2500 1 Ac Ac1 4 0.0000 0.4400 0.7500 1 Ga Ga2 4 0.0000 0.0249 0.7500 1 ]
ALEX_PBE
agm005647728
La5Y2Er5
data_[La10Y4Er10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.4303] _cell_length_b [5.1042] _cell_length_c [11.4365] _cell_angle_alpha [90.0000] _cell_angle_beta [116.7299] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5Y2Er5] _chemical_formula_sum '[La10 Y4 Er10]' _cell_volume [804.4749] _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 0.0812 0.0000 0.7493 1 La La1 4 0.2483 0.0000 0.2501 1 La La2 2 0.0000 0.0000 0.0000 1 Y Y3 4 0.1663 0.0000 0.4986 1 Er Er4 4 0.0844 0.5000 0.2528 1 Er Er5 4 0.1673 0.5000 0.0003 1 Er Er6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004626746
La6Ir2Br3F
data_[La12Ir4Br6F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1922] _cell_length_b [12.6028] _cell_length_c [8.2376] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8919] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6Ir2Br3F] _chemical_formula_sum '[La12 Ir4 Br6 F2]' _cell_volume [714.4537] _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 8 0.2409 0.1727 0.2002 1 La La1 4 0.2240 0.5000 0.1943 1 Ir Ir2 4 0.0000 0.3332 0.0000 1 Br Br3 4 0.0000 0.1676 0.5000 1 Br Br4 2 0.0000 0.5000 0.5000 1 F F5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001628270
CrReTc2H
data_[Cr1Re1Tc2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8878] _cell_length_b [3.8878] _cell_length_c [3.8475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrReTc2H] _chemical_formula_sum '[Cr1 Re1 Tc2 H1]' _cell_volume [58.1539] _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 [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 Re Re2 1 0.0000 0.0000 0.5000 1 H H3 1 0.5000 0.5000 0.0000 1 ]
QE_TB
JQE-823711
VI5
data_[V2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.0605] _cell_length_b [8.0605] _cell_length_c [5.1671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [VI5] _chemical_formula_sum '[V2 I10]' _cell_volume [335.7085] _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 [ V V0 2 0.0000 0.0000 0.0000 1 I I1 8 0.1036 0.7099 0.0000 1 I I2 2 0.0000 0.0000 0.5000 1 ]
OQMD
380658
ThAs2Pb
data_[Th4As8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3630] _cell_length_b [7.3630] _cell_length_c [7.3630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThAs2Pb] _chemical_formula_sum '[Th4 As8 Pb4]' _cell_volume [399.1815] _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 [ Th Th0 4 0.0000 0.0000 0.0000 1 As As1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001830152
U3Co
data_[U3Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8358] _cell_length_b [4.6360] _cell_length_c [5.4690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [U3Co] _chemical_formula_sum '[U3 Co1]' _cell_volume [71.9000] _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 [ U U0 1 0.0000 0.5000 0.2648 1 U U1 1 0.5000 0.0000 0.5655 1 U U2 1 0.5000 0.5000 0.7983 1 Co Co3 1 0.0000 0.0000 0.0381 1 ]
ALEX_PBE
agm002568345
Fe3PPt
data_[Fe3P1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0644] _cell_length_b [4.0644] _cell_length_c [4.0644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Fe3PPt] _chemical_formula_sum '[Fe3 P1 Pt1]' _cell_volume [67.1417] _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 [ Fe Fe0 3 0.0000 0.0000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003529921
La8NiAg2
data_[La16Ni2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0191] _cell_length_b [5.3843] _cell_length_c [7.0196] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6791] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La8NiAg2] _chemical_formula_sum '[La16 Ni2 Ag4]' _cell_volume [672.5247] _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 0.0186 0.0000 0.8014 1 La La1 4 0.0878 0.5000 0.4480 1 La La2 4 0.1630 0.5000 0.0047 1 La La3 4 0.2038 0.0000 0.3230 1 Ni Ni4 2 0.0000 0.5000 0.0000 1 Ag Ag5 4 0.1688 0.0000 0.7269 1 ]
ALEX_PBE
agm004039451
SrLiAs2
data_[Sr1Li1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2898] _cell_length_b [3.2898] _cell_length_c [8.2405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLiAs2] _chemical_formula_sum '[Sr1 Li1 As2]' _cell_volume [89.1842] _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 [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Li Li1 1 0.5000 0.5000 0.0000 1 As As2 2 0.0000 0.0000 0.2255 1 ]
ALEX_PBE
agm004384184
Mn2ReHg
data_[Mn4Re2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.1314] _cell_length_b [2.8971] _cell_length_c [4.7125] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4643] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mn2ReHg] _chemical_formula_sum '[Mn4 Re2 Hg2]' _cell_volume [122.1789] _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 [ Mn Mn0 2 0.0044 0.0000 0.0039 1 Mn Mn1 2 0.2570 0.5000 0.2758 1 Re Re2 2 0.4898 0.0000 0.4506 1 Hg Hg3 2 0.2488 0.0000 0.7697 1 ]
ALEX_PBE
agm004229882
SbTe2P
data_[Sb2Te4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.7513] _cell_length_b [5.1061] _cell_length_c [11.0044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [SbTe2P] _chemical_formula_sum '[Sb2 Te4 P2]' _cell_volume [210.7847] _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 [ Sb Sb0 2 0.0000 0.0000 0.6970 1 Te Te1 2 0.0000 0.0000 0.2970 1 Te Te2 2 0.0000 0.5000 0.9834 1 P P3 2 0.0000 0.5000 0.5225 1 ]
ALEX_PBE
agm001346005
TbEuInCu
data_[Tb4Eu4In4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Eu 1.2000 1.8500 1.1985 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4640] _cell_length_b [7.4640] _cell_length_c [7.4640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbEuInCu] _chemical_formula_sum '[Tb4 Eu4 In4 Cu4]' _cell_volume [415.8262] _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 4 0.0000 0.0000 0.5000 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
OQMD
1233319
Hg2S
data_[Hg4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.3947] _cell_length_b [6.3947] _cell_length_c [4.3861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Hg2S] _chemical_formula_sum '[Hg4 S2]' _cell_volume [179.3580] _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 [ Hg Hg0 4 0.2004 0.7996 0.5000 1 S S1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004833132
NaPm2Te4Pb
data_[Na1Pm2Te4Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7447] _cell_length_b [4.4782] _cell_length_c [8.0831] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaPm2Te4Pb] _chemical_formula_sum '[Na1 Pm2 Te4 Pb1]' _cell_volume [265.8849] _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 0.0000 0.5000 0.0000 1 Pm Pm1 1 0.0000 0.0000 0.5000 1 Pm Pm2 1 0.5000 0.5000 0.5000 1 Te Te3 2 0.2461 0.5000 0.7451 1 Te Te4 2 0.2520 0.0000 0.2575 1 Pb Pb5 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm004291098
MnP2Br
data_[Mn2P4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7157] _cell_length_b [10.4456] _cell_length_c [3.1810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MnP2Br] _chemical_formula_sum '[Mn2 P4 Br2]' _cell_volume [156.6907] _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 [ Mn Mn0 2 0.0000 0.5000 0.5000 1 P P1 4 0.2500 0.2500 0.0000 1 Br Br2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002840904
Tl2InI
data_[Tl8In4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9202] _cell_length_b [6.9202] _cell_length_c [15.7470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tl2InI] _chemical_formula_sum '[Tl8 In4 I4]' _cell_volume [754.1204] _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 [ Tl Tl0 8 0.2003 0.2500 0.6250 1 In In1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1591689
Rb2P
data_[Rb16P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.5500] _cell_length_b [9.5500] _cell_length_c [9.5500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Rb2P] _chemical_formula_sum '[Rb16 P8]' _cell_volume [870.9955] _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 [ Rb Rb0 16 0.1250 0.1250 0.1250 1 P P1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002403934
NbBSe3
data_[Nb1B1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4102] _cell_length_b [4.4102] _cell_length_c [4.4102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbBSe3] _chemical_formula_sum '[Nb1 B1 Se3]' _cell_volume [85.7781] _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 [ Nb Nb0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 Se Se2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003786590
InCu2Rh
data_[In3Cu6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9249] _cell_length_b [2.9249] _cell_length_c [24.9688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [InCu2Rh] _chemical_formula_sum '[In3 Cu6 Rh3]' _cell_volume [184.9904] _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 [ In In0 3 0.0000 0.0000 0.4992 1 Cu Cu1 3 0.0000 0.0000 0.2565 1 Cu Cu2 3 0.0000 0.0000 0.9984 1 Rh Rh3 3 0.0000 0.0000 0.7459 1 ]
ALEX_PBE
agm004972933
NaCd(SeO3)2
data_[Na3Cd3Se6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.4902] _cell_length_b [5.4902] _cell_length_c [17.0779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [NaCd(SeO3)2] _chemical_formula_sum '[Na3 Cd3 Se6 O18]' _cell_volume [445.8055] _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 [ Na Na0 3 0.0000 0.0000 0.0000 1 Cd Cd1 3 -0.0000 0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.2815 1 O O3 18 0.0080 0.2959 0.2452 1 ]
OQMD
1553920
Y2TiFeSi2
data_[Y2Ti1Fe1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9455] _cell_length_b [3.9455] _cell_length_c [7.3548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Y2TiFeSi2] _chemical_formula_sum '[Y2 Ti1 Fe1 Si2]' _cell_volume [114.4894] _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 [ Y Y0 2 0.0000 0.5000 0.6571 1 Ti Ti1 1 0.5000 0.5000 0.0000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 Si Si3 2 0.0000 0.5000 0.2221 1 ]
OQMD
28975
Ca(YbS2)2
data_[Ca4Yb8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.2012] _cell_length_b [4.0590] _cell_length_c [11.5585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ca(YbS2)2] _chemical_formula_sum '[Ca4 Yb8 S16]' _cell_volume [666.2630] _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 [ Ca Ca0 4 0.0528 0.2500 0.6259 1 Yb Yb1 4 0.1102 0.7500 0.9493 1 Yb Yb2 4 0.1658 0.7500 0.2552 1 S S3 4 0.0094 0.2500 0.8619 1 S S4 4 0.0891 0.2500 0.3929 1 S S5 4 0.1834 0.7500 0.7015 1 S S6 4 0.2024 0.2500 0.0838 1 ]
ALEX_PBE
agm001917622
MnNiOsRh
data_[Mn4Ni4Os4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9209] _cell_length_b [5.9209] _cell_length_c [5.9209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnNiOsRh] _chemical_formula_sum '[Mn4 Ni4 Os4 Rh4]' _cell_volume [207.5718] _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 [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.2500 0.2500 0.7500 1 Os Os2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005031306
RbMgGeSe3
data_[Rb2Mg2Ge2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.2173] _cell_length_b [4.5199] _cell_length_c [10.1737] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6576] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbMgGeSe3] _chemical_formula_sum '[Rb2 Mg2 Ge2 Se6]' _cell_volume [370.0705] _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 2 0.1725 0.7500 0.7870 1 Mg Mg1 2 0.3556 0.2500 0.4013 1 Ge Ge2 2 0.2729 0.7500 0.1911 1 Se Se3 2 0.1382 0.7500 0.3827 1 Se Se4 2 0.2388 0.2500 0.0874 1 Se Se5 2 0.4413 0.2500 0.6654 1 ]
ALEX_PBE
agm004755521
Rb2GaAgSb2
data_[Rb8Ga4Ag4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.8849] _cell_length_b [16.8871] _cell_length_c [6.8464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Rb2GaAgSb2] _chemical_formula_sum '[Rb8 Ga4 Ag4 Sb8]' _cell_volume [795.9992] _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 8 0.2332 0.3319 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.2500 1 Ag Ag2 4 0.0000 0.5000 0.2500 1 Sb Sb3 8 0.2267 0.0929 0.0000 1 ]
ALEX_PBE
agm004713648
Na4Ac3BiO8
data_[Na12Ac9Bi3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4849] _cell_length_b [7.4849] _cell_length_c [17.1524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4Ac3BiO8] _chemical_formula_sum '[Na12 Ac9 Bi3 O24]' _cell_volume [832.1902] _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 [ Na Na0 9 -0.0000 0.5000 0.5000 1 Na Na1 3 -0.0000 -0.0000 0.5000 1 Ac Ac2 9 0.0000 0.5000 0.0000 1 Bi Bi3 3 0.0000 0.0000 0.0000 1 O O4 18 0.0071 0.5035 0.7413 1 O O5 6 0.0000 0.0000 0.2602 1 ]
OQMD
1550613
CePrZn4
data_[Ce2Pr2Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.6123] _cell_length_b [7.4127] _cell_length_c [7.7115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CePrZn4] _chemical_formula_sum '[Ce2 Pr2 Zn8]' _cell_volume [263.6503] _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 [ Ce Ce0 2 0.0000 0.5000 0.4701 1 Pr Pr1 2 0.0000 0.0000 0.5284 1 Zn Zn2 4 0.0000 0.2036 0.1664 1 Zn Zn3 4 0.0000 0.2972 0.8343 1 ]
QE_TB
JQE-752427
ZnRu
data_[Zn2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.2056] _cell_length_b [3.4510] _cell_length_c [4.7946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZnRu] _chemical_formula_sum '[Zn2 Ru2]' _cell_volume [53.0406] _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 [ Zn Zn0 2 0.0000 0.0000 0.5000 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004938635
Cs2TbCdCl6
data_[Cs8Tb4Cd4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2046] _cell_length_b [11.2046] _cell_length_c [11.2046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2TbCdCl6] _chemical_formula_sum '[Cs8 Tb4 Cd4 Cl24]' _cell_volume [1406.6554] _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 [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2371 1 ]
OQMD
1255775
TbCuSnSe3
data_[Tb4Cu4Sn4Se12] 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 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0281] _cell_length_b [13.4815] _cell_length_c [10.5994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbCuSnSe3] _chemical_formula_sum '[Tb4 Cu4 Sn4 Se12]' _cell_volume [575.6040] _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 4 0.0000 0.5000 0.0000 1 Cu Cu1 4 0.0000 0.0318 0.2500 1 Sn Sn2 4 0.0000 0.2604 0.7500 1 Se Se3 8 0.0000 0.1440 0.0670 1 Se Se4 4 0.0000 0.4180 0.2500 1 ]
OQMD
1432917
Cs2CrSnI6
data_[Cs8Cr4Sn4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0135] _cell_length_b [12.0135] _cell_length_c [12.0135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2CrSnI6] _chemical_formula_sum '[Cs8 Cr4 Sn4 I24]' _cell_volume [1733.8316] _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 [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 I I3 24 0.0000 0.0000 0.2381 1 ]
QE_TB
JQE-117567
TlBSe2
data_[Tl3B3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3218] _cell_length_b [3.3218] _cell_length_c [28.0164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TlBSe2] _chemical_formula_sum '[Tl3 B3 Se6]' _cell_volume [267.7244] _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 [ Tl Tl0 3 0.0000 0.0000 0.1618 1 B B1 3 0.0000 0.0000 0.9964 1 Se Se2 3 0.0000 0.0000 0.2755 1 Se Se3 3 0.0000 0.0000 0.3844 1 ]
ALEX_SCAN
agm002177222
EuUO4
data_[Eu3U3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8545] _cell_length_b [3.8545] _cell_length_c [18.1514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [EuUO4] _chemical_formula_sum '[Eu3 U3 O12]' _cell_volume [233.5542] _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 [ Eu Eu0 3 -0.0000 -0.0000 0.5000 1 U U1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1129 1 O O3 6 0.0000 0.0000 0.3642 1 ]
ALEX_PBE
agm001049116
MnVAs
data_[Mn2V2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8650] _cell_length_b [4.0460] _cell_length_c [4.9585] _cell_angle_alpha [90.0000] _cell_angle_beta [113.6705] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [MnVAs] _chemical_formula_sum '[Mn2 V2 As2]' _cell_volume [89.3912] _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 [ Mn Mn0 2 0.1478 0.2500 0.3892 1 V V1 2 0.2330 0.7500 0.1528 1 As As2 2 0.3874 0.7500 0.7203 1 ]
OQMD
304974
AcCr
data_[Ac1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8809] _cell_length_b [3.8809] _cell_length_c [3.8809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AcCr] _chemical_formula_sum '[Ac1 Cr1]' _cell_volume [58.4509] _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 [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003862115
SrBe2Sb
data_[Sr2Be4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2509] _cell_length_b [9.9707] _cell_length_c [3.0136] _cell_angle_alpha [90.0000] _cell_angle_beta [116.8615] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrBe2Sb] _chemical_formula_sum '[Sr2 Be4 Sb2]' _cell_volume [167.5567] _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 0.5000 0.0000 1 Be Be1 4 0.2500 0.2500 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002612031
Ti3CrRe
data_[Ti3Cr1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3817] _cell_length_b [4.3817] _cell_length_c [4.3817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ti3CrRe] _chemical_formula_sum '[Ti3 Cr1 Re1]' _cell_volume [84.1284] _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 [ Ti Ti0 3 0.0000 0.0000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Re Re2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004943285
Rb2NaAcCl6
data_[Rb4Na2Ac2Cl12] 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 Ac 1.1000 1.9500 1.2600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7239] _cell_length_b [8.0216] _cell_length_c [13.3091] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2090] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2NaAcCl6] _chemical_formula_sum '[Rb4 Na2 Ac2 Cl12]' _cell_volume [681.9456] _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 0.2246 0.5619 0.7463 1 Na Na1 2 0.0000 0.0000 0.5000 1 Ac Ac2 2 0.5000 0.0000 0.0000 1 Cl Cl3 4 0.1532 0.7046 0.4505 1 Cl Cl4 4 0.2446 0.2076 0.4473 1 Cl Cl5 4 0.3476 0.5322 0.2477 1 ]
JARVIS-DFT
JVASP-98518
Sc4Ge6Rh7
data_[Sc12Ge18Rh21] 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 [R-3m] _cell_length_a [11.6941] _cell_length_b [11.6941] _cell_length_c [7.1351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc4Ge6Rh7] _chemical_formula_sum '[Sc12 Ge18 Rh21]' _cell_volume [845.0177] _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 [ Sc Sc0 9 0.0000 0.5000 0.5000 1 Sc Sc1 3 0.0000 0.0000 0.0000 1 Ge Ge2 18 0.1057 0.2114 0.2242 1 Rh Rh3 18 0.0000 0.2492 0.5000 1 Rh Rh4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001938178
PmCdAs2
data_[Pm3Cd3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3476] _cell_length_b [4.3476] _cell_length_c [24.6463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmCdAs2] _chemical_formula_sum '[Pm3 Cd3 As6]' _cell_volume [403.4379] _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 [ Pm Pm0 3 -0.0000 -0.0000 0.5000 1 Cd Cd1 3 0.0000 0.0000 0.0000 1 As As2 6 0.0000 0.0000 0.1018 1 ]
ALEX_PBE
agm006125451
Pr5ScTe6
data_[Pr10Sc2Te12] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7414] _cell_length_b [13.4221] _cell_length_c [7.7508] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3886] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr5ScTe6] _chemical_formula_sum '[Pr10 Sc2 Te12]' _cell_volume [759.6725] _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 4 0.0000 0.1806 0.5000 1 Pr Pr1 4 0.0000 0.3346 0.0000 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 Te Te4 8 0.2344 0.1573 0.2358 1 Te Te5 4 0.2301 0.0000 0.7506 1 ]
ALEX_PBE
agm005721051
Pm7(Nd3Dy8)2
data_[Pm28Nd24Dy64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [15.9301] _cell_length_b [15.9301] _cell_length_c [15.9301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm7(Nd3Dy8)2] _chemical_formula_sum '[Pm28 Nd24 Dy64]' _cell_volume [4042.5239] _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 [ Pm Pm0 24 0.0000 0.2500 0.2500 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Nd Nd2 24 0.0000 0.0000 0.2657 1 Dy Dy3 32 0.1288 0.1288 0.1288 1 Dy Dy4 32 0.1508 0.1508 0.3492 1 ]
ALEX_PBE
agm002536504
MnBi3N
data_[Mn1Bi3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9158] _cell_length_b [4.9158] _cell_length_c [4.9158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnBi3N] _chemical_formula_sum '[Mn1 Bi3 N1]' _cell_volume [118.7942] _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 [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Bi Bi1 3 0.0000 0.0000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1723645
K2W(IBr2)2
data_[K4W2I4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.8455] _cell_length_b [7.8455] _cell_length_c [10.3558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2W(IBr2)2] _chemical_formula_sum '[K4 W2 I4 Br8]' _cell_volume [637.4205] _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 0.5000 0.2500 1 W W1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.2650 1 Br Br3 8 0.2305 0.2305 0.0000 1 ]
ALEX_PBE
agm001371755
SmEuZnPb
data_[Sm4Eu4Zn4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6657] _cell_length_b [7.6657] _cell_length_c [7.6657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmEuZnPb] _chemical_formula_sum '[Sm4 Eu4 Zn4 Pb4]' _cell_volume [450.4603] _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 [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Eu Eu1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005775108
LiNd2C
data_[Li1Nd2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6497] _cell_length_b [3.6497] _cell_length_c [9.1607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiNd2C] _chemical_formula_sum '[Li1 Nd2 C1]' _cell_volume [105.6732] _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 Nd Nd1 2 0.3333 0.6667 0.6559 1 C C2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003199901
SrMgRh4
data_[Sr4Mg4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4386] _cell_length_b [7.4386] _cell_length_c [7.4386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrMgRh4] _chemical_formula_sum '[Sr4 Mg4 Rh16]' _cell_volume [411.6053] _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 [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Rh Rh2 16 0.1256 0.3744 0.8744 1 ]
ALEX_PBE
agm001967084
Ac2PbI
data_[Ac6Pb3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9651] _cell_length_b [4.9651] _cell_length_c [22.7344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2PbI] _chemical_formula_sum '[Ac6 Pb3 I3]' _cell_volume [485.3699] _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 [ Ac Ac0 6 0.0000 0.0000 0.2576 1 Pb Pb1 3 0.0000 0.0000 0.0000 1 I I2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004570945
Ac2Ga(HO3)2
data_[Ac6Ga3H6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2593] _cell_length_b [5.2593] _cell_length_c [15.2381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2Ga(HO3)2] _chemical_formula_sum '[Ac6 Ga3 H6 O18]' _cell_volume [365.0242] _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 [ Ac Ac0 6 0.0000 0.0000 0.2379 1 Ga Ga1 3 0.0000 0.0000 0.0000 1 H H2 6 0.0000 0.0000 0.4179 1 O O3 18 0.0121 0.5060 0.2527 1 ]
OQMD
895506
PuReAg
data_[Pu4Re4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3564] _cell_length_b [6.3564] _cell_length_c [6.3564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuReAg] _chemical_formula_sum '[Pu4 Re4 Ag4]' _cell_volume [256.8190] _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 [ Pu Pu0 4 0.2500 0.2500 0.7500 1 Re Re1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004216301
Cd2SbPt
data_[Cd4Sb2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.9483] _cell_length_b [3.0825] _cell_length_c [6.7763] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0369] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cd2SbPt] _chemical_formula_sum '[Cd4 Sb2 Pt2]' _cell_volume [191.2307] _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 [ Cd Cd0 2 0.3047 0.5000 0.3368 1 Cd Cd1 2 0.4799 0.5000 0.0108 1 Sb Sb2 2 0.1634 0.0000 0.7546 1 Pt Pt3 2 0.0520 0.5000 0.3978 1 ]