c-bone/mpdb-2prop_clean · Datasets at Hugging Face

Database stringclasses 1 value	Reduced Formula stringlengths 1 25	CIF stringlengths 762 8.74k	Bandgap (eV) stringlengths 3 6	Energy Above Hull (eV) stringlengths 3 5	norm_Bandgap (eV) stringlengths 3 6	norm_Energy Above Hull (eV) stringlengths 3 6
MP	Na2HgAu	data_[Na4Hg2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.8399] _cell_length_b [11.9092] _cell_length_c [16.8056] ...	0.096	0.674	0.0624	0.3582
MP	Li2Mn5O12	data_[Li8Mn20O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.2405] _cell_length_b [8.2379] _cell_length_c [13.0543] _cel...	0.061	0.091	0.044	0.0864
MP	Li2NiSn(PO4)2	data_[Li4Ni2Sn2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...	2.13	0.079	0.4692	0.0775
MP	Li3V3(BO5)2	data_[Li6V6B4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.0138] _cell_length_b [9.3382] _c...	0.516	0.061	0.2093	0.0635
MP	Ti3Mn3(TeO8)2	data_[Ti6Mn6Te4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.8055] _cell_length_b [6.015...	0.244	0.091	0.125	0.0864
MP	LiVP2O7	data_[Li4V4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4606] _cell_length_b [9.3318] _c...	1.972	0.032	0.452	0.0383
MP	Li4Nb2Cr3Co3O16	data_[Li8Nb4Cr6Co6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	0.787	0.051	0.2732	0.0552
MP	Ba(CO3)2	data_[Ba4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9872] _cell_length_b [10.7240] _cell_length_c [7.0965] _ce...	0.861	0.639	0.2884	0.3464
MP	GaCuO2	data_[Ga3Cu3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0133] _cell_length_b [3.0133] _cell_length_c [17.3214] _cel...	0.729	0.0	0.2607	0.0
MP	ZnSnRh2	data_[Zn2Sn2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.9374] _cell_length_b [10.8426] _cell_length_c [15.3357] _...	0.209	2.467	0.1117	0.7248
MP	CoNi2(PO4)2	data_[Co2Ni4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.9503] _cell_length_b [4.7597...	2.863	0.008	0.5372	0.0128
MP	VH2O3	data_[V4H8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7914] _cell_length_b [3.8153] _cell_length_c [6.1862] _cell_a...	1.713	0.042	0.4215	0.0474
MP	Ba5Ho8Zn4O21	data_[Ba10Ho16Zn8O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.8556] _cell_length_b [1...	3.364	0.01	0.5756	0.0152
MP	CuHgPd2	data_[Cu2Hg2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.0827] _cell_length_b [11.1261] _cell_length_c [15.7269] ...	0.228	1.823	0.119	0.6273
MP	Cr(PO3)4	data_[Cr4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7540] _cell_length_b [8.2634] _cell_length_c [10.0840] _ce...	0.055	0.078	0.0406	0.0768
MP	Mn2Cr3(NO6)2	data_[Mn8Cr12N8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.4006] _cell_length_b [10....	0.078	0.78	0.0532	0.392
MP	Ba2GdNbO6	data_[Ba8Gd4Nb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Gd 1.2000 1.8000 1.0750 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6050] _cell_length_b [8.6...	2.664	0.005	0.5203	0.0088
MP	RbV(PO4)2	data_[Rb4V4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7614] _cell_length_b [9.1634...	2.101	0.0	0.4661	0.0
MP	Cs2LiNd(BO3)2	data_[Cs8Li4Nd4B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a...	4.476	0.0	0.6455	0.0
MP	Mn3(SO6)2	data_[Mn12S8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [7.1242] _cell_length_b [9.6857] _cell_length_c [12.9551] _cel...	0.129	0.181	0.0781	0.145
MP	NiP2H24(C2O7)2	data_[Ni2P4H48C8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...	5.164	0.089	0.6812	0.0849
MP	Fe2OF3	data_[Fe16O8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [12.4085] _cell_length_b [6.9546] _cell_length_c [6.8020] _cel...	1.5	0.074	0.3936	0.0737
MP	ErMoO4F	data_[Er4Mo4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2359] _cell_length_b [12.3...	3.733	0.0	0.6008	0.0
MP	NaSeNO6	data_[Na4Se4N4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3094] _cell_length_b [9.1379]...	0.001	0.655	0.0017	0.3519
MP	Na3CoC2ClO6	data_[Na48Co16C32Cl16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3] _cell_leng...	2.78	0.0	0.5303	0.0
MP	K3P2H7O10	data_[K12P8H28O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1888] _cell_length_b [10.482...	5.049	0.011	0.6756	0.0164
MP	Ni(ClO3)2	data_[Ni2Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2927] _cell_length_b [6.1365] _cell_length_c [5.7561] _ce...	0.013	1.229	0.013	0.5102
MP	K3Mo4H6O16F	data_[K6Mo8H12O32F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8....	3.318	0.033	0.5723	0.0392
MP	KNaO	data_[K2Na2O2] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0511] _cell_length_b [4.0511] _cell_length_c [6.2964] _cell...	2.132	0.015	0.4694	0.021
MP	In2Si2O7	data_[In16Si16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.5469] _cell_length_b [9.5469] _cell_length_c [9.5469] _...	1.81	0.134	0.4333	0.1159
MP	Ho4Zr3O12	data_[Ho8Zr6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4053] _cell_length_b [6.4578] _cell_length_c [12.8744] _cel...	4.165	0.006	0.6277	0.0101
MP	GdPO4	data_[Gd4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3880] _cell_length_b [6.9207] _cell_length_c [8.0701] _cel...	2.896	0.027	0.5399	0.0335
MP	BaZr(PO4)2	data_[Ba1Zr1P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.3362] _cell_length_b [5.3362...	3.82	0.007	0.6065	0.0115
MP	As2Se3S3(NF3)4	data_[As8Se12S12N16F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...	1.549	0.148	0.4003	0.1249
MP	LiFe(PO3)3	data_[Li4Fe4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.4694] _cell_length_b [9.5250...	3.763	0.044	0.6028	0.0492
MP	ZrHgAu2	data_[Zr2Hg2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.1937] _cell_length_b [11.4015] _cell_length_c [16.1243] ...	0.527	1.796	0.2122	0.6226
MP	RbMgH3	data_[Rb6Mg6H18] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9287] _cell_length_b [5.9287] _cell_length_c [14.3728]...	2.54	0.0	0.5092	0.0
MP	AlZn2Sb(HO)12	data_[Al1Zn2Sb1H12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a...	2.614	0.019	0.5159	0.0254
MP	NiP6(N2O11)2	data_[Ni2P12N8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.4604] _cell_length_b [13.17...	0.017	0.94	0.0161	0.4381
MP	LiVF4	data_[Li2V2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1154] _cell_length_b [5.1722] _cell_length_c [5.1879] _cell_an...	2.677	0.069	0.5214	0.0698
MP	MnV(PO4)2	data_[Mn9V9P18O72] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6679] _cell_length_b [8.6679] _...	0.107	0.008	0.0678	0.0128
MP	NaCu5Sb2As6(H9O17)2	data_[Na1Cu5Sb2As6H18O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...	0.078	0.016	0.0532	0.0221
MP	LiCoPHO5	data_[Li2Co2P2H2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5...	2.095	0.025	0.4655	0.0315
MP	SnP4H8N2O13	data_[Sn2P8H16N4O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5....	3.807	0.01	0.6056	0.0152
MP	MgH2	data_[Mg4H8] 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 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [4.8232] _cell_length_b [4.8232] _cell_length_c [4.8232] _cell_angle_alpha [90.0000] _cell_ang...	2.999	0.035	0.5481	0.0411
MP	BrO4	data_[Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.8346] _cell_length_b [9.8080] _cell_length_c [6.4898] _cell_angle_alpha [90.0000] _cell_an...	0.777	0.198	0.2711	0.1549
MP	Mn2FeO4	data_[Mn8Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.8949] _cell_length_b [5.8902] _cell_length_c [5.9798] _cell...	0.194	0.079	0.1058	0.0775
MP	Rb2Mg2Be3F12	data_[Rb8Mg8Be12F48] 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 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.1044] _cell_length_b [1...	7.169	0.0	0.7644	0.0
MP	ZnH8(N2Cl)2	data_[Zn2H16N8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0689] _cell_length_b [7.8635...	4.516	0.098	0.6477	0.0914
MP	Cs8Zr(MoO4)6	data_[Cs16Zr2Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7234] _cell_length_b [1...	3.851	0.0	0.6084	0.0
MP	La(HoS2)3	data_[La2Ho6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.1396] _cell_length_b [4.0135] _cell_length_c [11.3505] ...	1.074	0.0	0.328	0.0
MP	Zr7(NO2)4	data_[Zr7N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2314] _cell_length_b [6.2889] _cell_length_c [6.4869] _cell_an...	2.608	0.032	0.5153	0.0383
MP	InNi2Au	data_[In2Ni4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.7826] _cell_length_b [10.3382] _cell_length_c [14.4832] _...	0.0	1.908	0.0	0.6416
MP	KHgC3(NO)3	data_[K4Hg4C12N12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [...	3.297	0.083	0.5708	0.0805
MP	Gd2SCl4	data_[Gd8S4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.3128] _cell_length_b [6.4072] _cell_length_c [6.9603] _ce...	1.756	0.032	0.4268	0.0383
MP	Li2Mn(PO3)4	data_[Li8Mn4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2867] _cell_length_b [14.36...	4.101	0.029	0.6239	0.0354
MP	LiTaOs2	data_[Li2Ta2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.7587] _cell_length_b [10.5319] _cell_length_c [14.8794] _...	0.275	3.797	0.1361	0.8726
MP	ZnH8C2I2(N2O)2	data_[Zn4H32C8I8N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_nam...	1.932	0.064	0.4475	0.0659
MP	Rb2FeI4	data_[Rb4Fe2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.8959] _cell_length_b [8.3460] _cell_length_c [10.4917] _cel...	0.014	0.018	0.0138	0.0243
MP	K2B4O7	data_[K8B16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5669] _cell_length_b [9.7972] _cell_length_c [10.5491] _cell_a...	4.821	0.0	0.664	0.0
MP	Hg3(ClO)2	data_[Hg24Cl16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.1626] _cell_length_b [9.6226] _cell_length_c [11.8319...	0.929	0.005	0.3017	0.0088
MP	Cr(PO3)3	data_[Cr4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3252] _cell_length_b [15.4899] _cell_length_c [8.4485] _c...	3.362	0.0	0.5755	0.0
MP	LaTaN2O	data_[La4Ta4N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9669] _cell_length_b [8.0708]...	0.671	0.0	0.2477	0.0
MP	CsEr(WO4)2	data_[Cs4Er4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9743] _cell_length_b [10.69...	3.333	0.001	0.5734	0.0024
MP	TiMn(PO4)2	data_[Ti9Mn9P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6968] _cell_length_b [8.6968]...	1.014	0.016	0.3174	0.0221
MP	CI(NO)3	data_[C8I8N24O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9927] _cell_length_b [15.8370...	0.598	1.17	0.2303	0.4965
MP	InSi4H38C14Cl	data_[In2Si8H76C28Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a...	3.931	0.052	0.6135	0.056
MP	Pm2MgSe4	data_[Pm8Mg4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4955] _cell_length_b [7.5420] _cell_length_c [12.2640] _...	1.136	0.208	0.3386	0.1606
MP	Na6W6Se2O25	data_[Na24W24Se8O100] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [43.0932] _cell_length_b [7.40...	2.735	0.0	0.5264	0.0
MP	BaNaSc(BO3)2	data_[Ba6Na6Sc6B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a...	3.813	0.0	0.606	0.0
MP	NbSb3O8	data_[Nb4Sb12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9723] _cell_length_b [5.5915] _cell_length_c [23.9082] _cel...	1.818	0.006	0.4343	0.0101
MP	Bi5IO7	data_[Bi20I4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.9374] _cell_length_b [4.2641] _cell_length_c [13.4933] _ce...	2.43	0.003	0.499	0.0058
MP	H2SeO4	data_[H8Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.7113] _cell_length_b [8.4397] _cell_length_c [9.0932] ...	3.383	0.0	0.577	0.0
MP	NaHg2Bi	data_[Na2Hg4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.1996] _cell_length_b [12.2888] _cell_length_c [17.3595] ...	0.141	0.738	0.0835	0.3789
MP	K3NbS4	data_[K12Nb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3819] _cell_length_b [10.8893] _cell_length_c [9.6188] _cel...	2.405	0.0	0.4967	0.0
MP	Li6Ni5(P2O7)4	data_[Li12Ni10P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.0396] _cell_length_b [10.5...	3.481	0.038	0.5839	0.0438
MP	NdCu3Se2ClO8	data_[Nd2Cu6Se4Cl2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length...	0.016	0.0	0.0153	0.0
MP	NiH15IO12	data_[Ni2H30I2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.1868] _cell_length_b [9.8288] _...	2.448	0.007	0.5007	0.0115
MP	AgSb(S8F3)2	data_[Ag4Sb4S64F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.4630] _cell_length_b [8.25...	2.781	0.0	0.5303	0.0
MP	CaMoO4	data_[Ca4Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.3107] _cell_length_b [5.3107] _cell_length_c [11.5969] _...	3.501	0.0	0.5853	0.0
MP	K2Sr2O3	data_[K4Sr4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1610] _cell_length_b [7.1599] _cell_length_c [7.1323] _cell...	2.193	0.055	0.4757	0.0585
MP	CaTm2O4	data_[Ca8Tm16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.5381] _cell_length_b [9.5381] _cell_length_c [9.5381] _c...	4.217	0.025	0.6308	0.0315
MP	BaYI5	data_[Ba4Y4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.2021] _cell_length_b [14.5845] _cell_length_c [11.0276] _cel...	2.664	0.098	0.5203	0.0914
MP	Na5SiAs3	data_[Na20Si4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2606] _cell_length_b [7.5748] _cell_length_c [15.7901...	1.147	0.0	0.3404	0.0
MP	K2TaAuF6	data_[K8Ta4Au4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1902] _cell_length_b [10.1...	1.169	0.341	0.344	0.2283
MP	K2Pt(N2O5)2	data_[K2Pt1N4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8384] _cell_length_b [7.0989] _...	0.622	0.43	0.2361	0.2675
MP	Mn(AlTe2)2	data_[Mn2Al4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.9890] _cell_length_b [5.9890] _cell_length_c [12.6067] _...	0.325	0.0	0.1531	0.0
MP	CaPtF6	data_[Ca3Pt3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.4310] _cell_length_b [5.4310] _cell_length_c [14.8839] _cel...	2.643	0.0	0.5184	0.0
MP	Ca8Ti3Mn5O22	data_[Ca32Ti12Mn20O88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [10.9335] _cell_length_b [10...	0.139	0.062	0.0826	0.0643
MP	Li2Cr3SnO8	data_[Li8Cr12Sn4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_32_12] _cell_length_a [8.5084] _cell_length_b ...	0.95	0.013	0.3056	0.0188
MP	KMn2O4	data_[K8Mn16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [10.8402] _cell_length_b [10.8402] _cell_length_c [5.9064] _...	0.037	0.17	0.0298	0.1384
MP	Ba10P6SO24	data_[Ba10P6S1O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.3936] _cell_length_b [10.3936...	3.188	0.0	0.5627	0.0
MP	Zr3Pb(O2F3)2	data_[Zr24Pb8O32F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.0888] _cell_length_b [11...	2.845	0.0	0.5357	0.0
MP	Mo2RuSe4	data_[Mo4Ru2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7353] _cell_length_b [6.7456] _cell_length_c [6.8428] _cel...	0.632	0.0	0.2385	0.0
MP	SrMgB2O5	data_[Sr4Mg4B8O20] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6074] _cell_length_b [5.37...	4.992	0.0	0.6727	0.0
MP	Eu2Re6S11	data_[Eu12Re36S66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Re 1.9000 1.3500 0.7125 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.1094] _cell_length_b [9.1094] _cell_length_c [31.7361] _...	0.099	0.023	0.0639	0.0295
MP	CsPbBr3	data_[Cs4Pb4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [6.0283] _cell_length_b [11.9163] _cell_length_c [11.9452] ...	1.955	0.009	0.4501	0.014
MP	Li3Sb3(PO4)4	data_[Li9Sb9P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.9771] _cell_length_b [9.1082]...	3.69	0.067	0.598	0.0682
MP	Li2VOF5	data_[Li4V2O2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.0971] _cell_length_b [5.2937] _c...	3.05	0.025	0.5522	0.0315
MP	Ti(PCl6)4	data_[Ti4P16Cl96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [14.4966] _cell_length_b [15.0838] _cell_length_c [15.1557...	1.412	0.011	0.3813	0.0164

MP

Na2HgAu

data_[Na4Hg2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.8399] _cell_length_b [11.9092] _cell_length_c [16.8056] ...

0.096

0.674

0.0624

0.3582

MP

Li2Mn5O12

data_[Li8Mn20O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.2405] _cell_length_b [8.2379] _cell_length_c [13.0543] _cel...

0.061

0.091

0.044

0.0864

MP

Li2NiSn(PO4)2

data_[Li4Ni2Sn2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...

2.13

0.079

0.4692

0.0775

MP

Li3V3(BO5)2

data_[Li6V6B4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.0138] _cell_length_b [9.3382] _c...

0.516

0.061

0.2093

0.0635

MP

Ti3Mn3(TeO8)2

data_[Ti6Mn6Te4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.8055] _cell_length_b [6.015...

0.244

0.091

0.125

0.0864

MP

LiVP2O7

data_[Li4V4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4606] _cell_length_b [9.3318] _c...

1.972

0.032

0.452

0.0383

MP

Li4Nb2Cr3Co3O16

data_[Li8Nb4Cr6Co6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

0.787

0.051

0.2732

0.0552

MP

Ba(CO3)2

data_[Ba4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9872] _cell_length_b [10.7240] _cell_length_c [7.0965] _ce...

0.861

0.639

0.2884

0.3464

MP

GaCuO2

data_[Ga3Cu3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0133] _cell_length_b [3.0133] _cell_length_c [17.3214] _cel...

0.729

0.0

0.2607

0.0

MP

ZnSnRh2

data_[Zn2Sn2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.9374] _cell_length_b [10.8426] _cell_length_c [15.3357] _...

0.209

2.467

0.1117

0.7248

MP

CoNi2(PO4)2

data_[Co2Ni4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.9503] _cell_length_b [4.7597...

2.863

0.008

0.5372

0.0128

MP

VH2O3

data_[V4H8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7914] _cell_length_b [3.8153] _cell_length_c [6.1862] _cell_a...

1.713

0.042

0.4215

0.0474

MP

Ba5Ho8Zn4O21

data_[Ba10Ho16Zn8O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.8556] _cell_length_b [1...

3.364

0.01

0.5756

0.0152

MP

CuHgPd2

data_[Cu2Hg2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.0827] _cell_length_b [11.1261] _cell_length_c [15.7269] ...

0.228

1.823

0.119

0.6273

MP

Cr(PO3)4

data_[Cr4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7540] _cell_length_b [8.2634] _cell_length_c [10.0840] _ce...

0.055

0.078

0.0406

0.0768

MP

Mn2Cr3(NO6)2

data_[Mn8Cr12N8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.4006] _cell_length_b [10....

0.078

0.78

0.0532

0.392

MP

Ba2GdNbO6

data_[Ba8Gd4Nb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Gd 1.2000 1.8000 1.0750 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6050] _cell_length_b [8.6...

2.664

0.005

0.5203

0.0088

MP

RbV(PO4)2

data_[Rb4V4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7614] _cell_length_b [9.1634...

2.101

0.0

0.4661

0.0

MP

Cs2LiNd(BO3)2

data_[Cs8Li4Nd4B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a...

4.476

0.0

0.6455

0.0

MP

Mn3(SO6)2

data_[Mn12S8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [7.1242] _cell_length_b [9.6857] _cell_length_c [12.9551] _cel...

0.129

0.181

0.0781

0.145

MP

NiP2H24(C2O7)2

data_[Ni2P4H48C8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...

5.164

0.089

0.6812

0.0849

MP

Fe2OF3

data_[Fe16O8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [12.4085] _cell_length_b [6.9546] _cell_length_c [6.8020] _cel...

1.5

0.074

0.3936

0.0737

MP

ErMoO4F

data_[Er4Mo4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2359] _cell_length_b [12.3...

3.733

0.0

0.6008

0.0

MP

NaSeNO6

data_[Na4Se4N4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3094] _cell_length_b [9.1379]...

0.001

0.655

0.0017

0.3519

MP

Na3CoC2ClO6

data_[Na48Co16C32Cl16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3] _cell_leng...

2.78

0.0

0.5303

0.0

MP

K3P2H7O10

data_[K12P8H28O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1888] _cell_length_b [10.482...

5.049

0.011

0.6756

0.0164

MP

Ni(ClO3)2

data_[Ni2Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2927] _cell_length_b [6.1365] _cell_length_c [5.7561] _ce...

0.013

1.229

0.013

0.5102

MP

K3Mo4H6O16F

data_[K6Mo8H12O32F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8....

3.318

0.033

0.5723

0.0392

MP

KNaO

data_[K2Na2O2] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0511] _cell_length_b [4.0511] _cell_length_c [6.2964] _cell...

2.132

0.015

0.4694

0.021

MP

In2Si2O7

data_[In16Si16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.5469] _cell_length_b [9.5469] _cell_length_c [9.5469] _...

1.81

0.134

0.4333

0.1159

MP

Ho4Zr3O12

data_[Ho8Zr6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4053] _cell_length_b [6.4578] _cell_length_c [12.8744] _cel...

4.165

0.006

0.6277

0.0101

MP

GdPO4

data_[Gd4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3880] _cell_length_b [6.9207] _cell_length_c [8.0701] _cel...

2.896

0.027

0.5399

0.0335

MP

BaZr(PO4)2

data_[Ba1Zr1P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.3362] _cell_length_b [5.3362...

3.82

0.007

0.6065

0.0115

MP

As2Se3S3(NF3)4

data_[As8Se12S12N16F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...

1.549

0.148

0.4003

0.1249

MP

LiFe(PO3)3

data_[Li4Fe4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.4694] _cell_length_b [9.5250...

3.763

0.044

0.6028

0.0492

MP

ZrHgAu2

data_[Zr2Hg2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.1937] _cell_length_b [11.4015] _cell_length_c [16.1243] ...

0.527

1.796

0.2122

0.6226

MP

RbMgH3

data_[Rb6Mg6H18] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9287] _cell_length_b [5.9287] _cell_length_c [14.3728]...

2.54

0.0

0.5092

0.0

MP

AlZn2Sb(HO)12

data_[Al1Zn2Sb1H12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a...

2.614

0.019

0.5159

0.0254

MP

NiP6(N2O11)2

data_[Ni2P12N8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.4604] _cell_length_b [13.17...

0.017

0.94

0.0161

0.4381

MP

LiVF4

data_[Li2V2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1154] _cell_length_b [5.1722] _cell_length_c [5.1879] _cell_an...

2.677

0.069

0.5214

0.0698

MP

MnV(PO4)2

data_[Mn9V9P18O72] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6679] _cell_length_b [8.6679] _...

0.107

0.008

0.0678

0.0128

MP

NaCu5Sb2As6(H9O17)2

data_[Na1Cu5Sb2As6H18O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...

0.078

0.016

0.0532

0.0221

MP

LiCoPHO5

data_[Li2Co2P2H2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5...

2.095

0.025

0.4655

0.0315

MP

SnP4H8N2O13

data_[Sn2P8H16N4O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5....

3.807

0.01

0.6056

0.0152

MP

MgH2

data_[Mg4H8] 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 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [4.8232] _cell_length_b [4.8232] _cell_length_c [4.8232] _cell_angle_alpha [90.0000] _cell_ang...

2.999

0.035

0.5481

0.0411

MP

BrO4

data_[Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.8346] _cell_length_b [9.8080] _cell_length_c [6.4898] _cell_angle_alpha [90.0000] _cell_an...

0.777

0.198

0.2711

0.1549

MP

Mn2FeO4

data_[Mn8Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.8949] _cell_length_b [5.8902] _cell_length_c [5.9798] _cell...

0.194

0.079

0.1058

0.0775

MP

Rb2Mg2Be3F12

data_[Rb8Mg8Be12F48] 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 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.1044] _cell_length_b [1...

7.169

0.0

0.7644

0.0

MP

ZnH8(N2Cl)2

data_[Zn2H16N8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0689] _cell_length_b [7.8635...

4.516

0.098

0.6477

0.0914

MP

Cs8Zr(MoO4)6

data_[Cs16Zr2Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7234] _cell_length_b [1...

3.851

0.0

0.6084

0.0

MP

La(HoS2)3

data_[La2Ho6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.1396] _cell_length_b [4.0135] _cell_length_c [11.3505] ...

1.074

0.0

0.328

0.0

MP

Zr7(NO2)4

data_[Zr7N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2314] _cell_length_b [6.2889] _cell_length_c [6.4869] _cell_an...

2.608

0.032

0.5153

0.0383

MP

InNi2Au

data_[In2Ni4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.7826] _cell_length_b [10.3382] _cell_length_c [14.4832] _...

0.0

1.908

0.0

0.6416

MP

KHgC3(NO)3

data_[K4Hg4C12N12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [...

3.297

0.083

0.5708

0.0805

MP

Gd2SCl4

data_[Gd8S4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.3128] _cell_length_b [6.4072] _cell_length_c [6.9603] _ce...

1.756

0.032

0.4268

0.0383

MP

Li2Mn(PO3)4

data_[Li8Mn4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2867] _cell_length_b [14.36...

4.101

0.029

0.6239

0.0354

MP

LiTaOs2

data_[Li2Ta2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.7587] _cell_length_b [10.5319] _cell_length_c [14.8794] _...

0.275

3.797

0.1361

0.8726

MP

ZnH8C2I2(N2O)2

data_[Zn4H32C8I8N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_nam...

1.932

0.064

0.4475

0.0659

MP

Rb2FeI4

data_[Rb4Fe2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.8959] _cell_length_b [8.3460] _cell_length_c [10.4917] _cel...

0.014

0.018

0.0138

0.0243

MP

K2B4O7

data_[K8B16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5669] _cell_length_b [9.7972] _cell_length_c [10.5491] _cell_a...

4.821

0.0

0.664

0.0

MP

Hg3(ClO)2

data_[Hg24Cl16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.1626] _cell_length_b [9.6226] _cell_length_c [11.8319...

0.929

0.005

0.3017

0.0088

MP

Cr(PO3)3

data_[Cr4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3252] _cell_length_b [15.4899] _cell_length_c [8.4485] _c...

3.362

0.0

0.5755

0.0

MP

LaTaN2O

data_[La4Ta4N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9669] _cell_length_b [8.0708]...

0.671

0.0

0.2477

0.0

MP

CsEr(WO4)2

data_[Cs4Er4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9743] _cell_length_b [10.69...

3.333

0.001

0.5734

0.0024

MP

TiMn(PO4)2

data_[Ti9Mn9P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6968] _cell_length_b [8.6968]...

1.014

0.016

0.3174

0.0221

MP

CI(NO)3

data_[C8I8N24O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9927] _cell_length_b [15.8370...

0.598

1.17

0.2303

0.4965

MP

InSi4H38C14Cl

data_[In2Si8H76C28Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a...

3.931

0.052

0.6135

0.056

MP

Pm2MgSe4

data_[Pm8Mg4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4955] _cell_length_b [7.5420] _cell_length_c [12.2640] _...

1.136

0.208

0.3386

0.1606

MP

Na6W6Se2O25

data_[Na24W24Se8O100] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [43.0932] _cell_length_b [7.40...

2.735

0.0

0.5264

0.0

MP

BaNaSc(BO3)2

data_[Ba6Na6Sc6B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a...

3.813

0.0

0.606

0.0

MP

NbSb3O8

data_[Nb4Sb12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9723] _cell_length_b [5.5915] _cell_length_c [23.9082] _cel...

1.818

0.006

0.4343

0.0101

MP

Bi5IO7

data_[Bi20I4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.9374] _cell_length_b [4.2641] _cell_length_c [13.4933] _ce...

2.43

0.003

0.499

0.0058

MP

H2SeO4

data_[H8Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.7113] _cell_length_b [8.4397] _cell_length_c [9.0932] ...

3.383

0.0

0.577

0.0

MP

NaHg2Bi

data_[Na2Hg4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.1996] _cell_length_b [12.2888] _cell_length_c [17.3595] ...

0.141

0.738

0.0835

0.3789

MP

K3NbS4

data_[K12Nb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3819] _cell_length_b [10.8893] _cell_length_c [9.6188] _cel...

2.405

0.0

0.4967

0.0

MP

Li6Ni5(P2O7)4

data_[Li12Ni10P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.0396] _cell_length_b [10.5...

3.481

0.038

0.5839

0.0438

MP

NdCu3Se2ClO8

data_[Nd2Cu6Se4Cl2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length...

0.016

0.0

0.0153

0.0

MP

NiH15IO12

data_[Ni2H30I2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.1868] _cell_length_b [9.8288] _...

2.448

0.007

0.5007

0.0115

MP

AgSb(S8F3)2

data_[Ag4Sb4S64F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.4630] _cell_length_b [8.25...

2.781

0.0

0.5303

0.0

MP

CaMoO4

data_[Ca4Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.3107] _cell_length_b [5.3107] _cell_length_c [11.5969] _...

3.501

0.0

0.5853

0.0

MP

K2Sr2O3

data_[K4Sr4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1610] _cell_length_b [7.1599] _cell_length_c [7.1323] _cell...

2.193

0.055

0.4757

0.0585

MP

CaTm2O4

data_[Ca8Tm16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.5381] _cell_length_b [9.5381] _cell_length_c [9.5381] _c...

4.217

0.025

0.6308

0.0315

MP

BaYI5

data_[Ba4Y4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.2021] _cell_length_b [14.5845] _cell_length_c [11.0276] _cel...

2.664

0.098

0.5203

0.0914

MP

Na5SiAs3

data_[Na20Si4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2606] _cell_length_b [7.5748] _cell_length_c [15.7901...

1.147

0.0

0.3404

0.0

MP

K2TaAuF6

data_[K8Ta4Au4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1902] _cell_length_b [10.1...

1.169

0.341

0.344

0.2283

MP

K2Pt(N2O5)2

data_[K2Pt1N4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8384] _cell_length_b [7.0989] _...

0.622

0.43

0.2361

0.2675

MP

Mn(AlTe2)2

data_[Mn2Al4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.9890] _cell_length_b [5.9890] _cell_length_c [12.6067] _...

0.325

0.0

0.1531

0.0

MP

CaPtF6

data_[Ca3Pt3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.4310] _cell_length_b [5.4310] _cell_length_c [14.8839] _cel...

2.643

0.0

0.5184

0.0

MP

Ca8Ti3Mn5O22

data_[Ca32Ti12Mn20O88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [10.9335] _cell_length_b [10...

0.139

0.062

0.0826

0.0643

MP

Li2Cr3SnO8

data_[Li8Cr12Sn4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_32_12] _cell_length_a [8.5084] _cell_length_b ...

0.95

0.013

0.3056

0.0188

MP

KMn2O4

data_[K8Mn16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [10.8402] _cell_length_b [10.8402] _cell_length_c [5.9064] _...

0.037

0.17

0.0298

0.1384

MP

Ba10P6SO24

data_[Ba10P6S1O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.3936] _cell_length_b [10.3936...

3.188

0.0

0.5627

0.0

MP

Zr3Pb(O2F3)2

data_[Zr24Pb8O32F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.0888] _cell_length_b [11...

2.845

0.0

0.5357

0.0

MP

Mo2RuSe4

data_[Mo4Ru2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7353] _cell_length_b [6.7456] _cell_length_c [6.8428] _cel...

0.632

0.0

0.2385

0.0

MP

SrMgB2O5

data_[Sr4Mg4B8O20] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6074] _cell_length_b [5.37...

4.992

0.0

0.6727

0.0

MP

Eu2Re6S11

data_[Eu12Re36S66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Re 1.9000 1.3500 0.7125 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.1094] _cell_length_b [9.1094] _cell_length_c [31.7361] _...

0.099

0.023

0.0639

0.0295

MP

CsPbBr3

data_[Cs4Pb4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [6.0283] _cell_length_b [11.9163] _cell_length_c [11.9452] ...

1.955

0.009

0.4501

0.014

MP

Li3Sb3(PO4)4

data_[Li9Sb9P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.9771] _cell_length_b [9.1082]...

3.69

0.067

0.598

0.0682

MP

Li2VOF5

data_[Li4V2O2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.0971] _cell_length_b [5.2937] _c...

3.05

0.025

0.5522

0.0315

MP

Ti(PCl6)4

data_[Ti4P16Cl96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [14.4966] _cell_length_b [15.0838] _cell_length_c [15.1557...

1.412

0.011

0.3813

0.0164