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	Th(SeO3)2	data_[Th4Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.2969] _cell_length_b [11.2948] _cell_length_c [6.7570] _...	3.992	0.006	0.6173	0.0101
MP	LiMnVF6	data_[Li3Mn3V3F18] 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 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [8.8559] _cell_length_b [8.8559...	2.355	0.005	0.4919	0.0088
MP	Li4V9O18	data_[Li8V18O36] 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 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.8868] _cell_length_b [25.2926] _cell_length_c [2.9978] _cel...	1.062	0.086	0.3259	0.0827
MP	NaPHO3	data_[Na4P4H4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [6.5774] _cell_length_b [6.7723] _...	1.969	0.478	0.4517	0.2871
MP	Mg21FeSi12(HO16)3	data_[Mg21Fe1Si12H3O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...	1.685	0.186	0.418	0.1479
MP	La2ThS5	data_[La8Th4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1656] _cell_length_b [8.3671] _cell_length_c [7.6413] _ce...	1.449	0.0	0.3865	0.0
MP	Y2InN3	data_[Y16In8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.9576] _cell_length_b [10.7224] _cell_length_c [12.2889] _ce...	1.247	0.285	0.3565	0.2014
MP	Na3B3H2O7	data_[Na12B12H8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.9473] _cell_length_b [7.2547...	4.734	0.0	0.6595	0.0
MP	Li3Co2OF5	data_[Li24Co16O8F40] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [F222] _cell_length_a [5.9926] _cell_length_b [8.42...	1.533	0.1	0.3981	0.0929
MP	MgPSe3	data_[Mg6P6Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.4583] _cell_length_b [6.4583] _cell_length_c [22.4294] _cel...	2.038	0.0	0.4593	0.0
MP	Ca2Ga2Si(HO4)2	data_[Ca4Ga4Si2H4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...	3.767	0.013	0.6031	0.0188
MP	NbBi2O5F	data_[Nb4Bi8O20F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.4748] _cell_length_b [16.9...	2.374	0.018	0.4937	0.0243
MP	Na4W(NO)2	data_[Na8W2N4O4] 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 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 [5.9195] _cell_length_b [5.9537] _c...	1.952	0.149	0.4498	0.1255
MP	K4Sb2N3O9F7	data_[K16Sb8N12O36F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a ...	2.99	0.049	0.5474	0.0535
MP	Ca2SnS4	data_[Ca8Sn4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9152] _cell_length_b [8.3265] _cell_length_c [11.0653] _...	1.601	0.137	0.4072	0.1179
MP	NaMnCuSe2	data_[Na1Mn1Cu1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1355] _cell_length_b [4.1...	0.452	0.005	0.1918	0.0088
MP	Li5Fe2(PO4)3	data_[Li20Fe8P12O48] 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 [P2_1] _cell_length_a [8.7179] _cell_length_b [8.82...	3.918	0.051	0.6127	0.0552
MP	LaCuTeS	data_[La4Cu4Te4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4987] _cell_length_b [7.7...	0.577	0.0	0.2251	0.0
MP	Er2MgS4	data_[Er8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.1331] _cell_length_b [8.1331] _cell_length_c [8.4411] _ce...	2.333	0.091	0.4897	0.0864
MP	Ca3V2O8	data_[Ca9V6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6376] _cell_length_b [5.6376] _cell_length_c [18.9306] _cell...	3.442	0.035	0.5811	0.0411
MP	Na2SnCSO7	data_[Na4Sn2C2S2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...	3.725	0.049	0.6003	0.0535
MP	Ti(SiO3)2	data_[Ti4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7564] _cell_length_b [8.8367] _cell_length_c [5.3656] _cel...	3.331	0.045	0.5732	0.0501
MP	RbB6H8O7	data_[Rb8B48H64O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 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 [13.6905] _cell_length_b [9.444...	2.398	0.258	0.496	0.1876
MP	KMo2P3O13	data_[K4Mo8P12O52] 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 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 [10.9336] _cell_length_b [14.365...	2.678	0.004	0.5215	0.0073
MP	Cu(IO3)2	data_[Cu2I4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.1045] _cell_length_b [6.3441] _cell_length_c [8.3655] _cel...	0.5	0.0	0.205	0.0
MP	Ca2Fe2O5	data_[Ca8Fe8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8727] _cell_length_b [14.8353] _cell_length_c [5.5649] _ce...	0.475	0.057	0.1982	0.0602
MP	LiTa2CuO6	data_[Li3Ta6Cu3O18] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [5.2461] _cell_length_b [5.246...	0.974	0.066	0.3101	0.0675
MP	HgC4N6(ClO2)2	data_[Hg2C8N12Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 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...	0.976	0.439	0.3105	0.2713
MP	Li2V2S5	data_[Li8V8S20] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0193] _cell_length_b [6.2314] _cell_length_c [11.6048] _cel...	0.141	0.098	0.0835	0.0914
MP	Tl2Pt2O7	data_[Tl16Pt16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.3357] _cell_length_b [10.3357] _cell_length_c [10.3357...	0.696	0.0	0.2534	0.0
MP	K3Ca(PO4)2	data_[K6Ca2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1070] _cell_length_b [5.7646]...	0.02	0.0	0.0183	0.0
MP	Bi26Mo10O69	data_[Bi26Mo10O69] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9200] _cell_length_b [11.9069] _cell_length_c [25.5111] _...	2.033	0.026	0.4588	0.0325
MP	Ca3UN4	data_[Ca12U4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [6.9221] _cell_length_b [9.9952] _cell_length_c [6.9218] _cell...	1.369	0.0	0.375	0.0
MP	CsTm2Cu3Se5	data_[Cs4Tm8Cu12Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1159] _cell_length_b [1...	1.247	0.0	0.3565	0.0
MP	Ba2ErSbO6	data_[Ba8Er4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4853] _cell_length_b [8.4...	3.378	0.0	0.5766	0.0
MP	PrP3(HO2)6	data_[Pr1P3H6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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-6] _cell_length_a [6.8743] _cell_length_b [6.8743] _...	5.193	0.047	0.6826	0.0518
MP	Li2Ti2VO6	data_[Li6Ti6V3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7101] _cell_length_b [6.7663]...	0.27	0.077	0.1343	0.076
MP	Li4MnCo2O7	data_[Li16Mn4Co8O28] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [29.9051] _cell_length_b [2.87...	0.027	0.116	0.0232	0.104
MP	AlInN2	data_[Al16In16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.5008] _cell_length_b [11.0274] _cell_length_c [14.0118] ...	1.256	0.154	0.3579	0.1286
MP	HoCuO2	data_[Ho2Cu2O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5324] _cell_length_b [3.5324] _cell_length_c [11.5014] ...	2.534	0.003	0.5087	0.0058
MP	LiNi4(PO4)3	data_[Li4Ni16P12O48] 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 [I-42d] _cell_length_a [6.6043] _cell_length_b [6.6...	3.695	0.027	0.5984	0.0335
MP	Li3MnF7	data_[Li6Mn2F14] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2812] _cell_length_b [7.0365] _cell_length_c [8.0207] _cell_...	1.411	0.064	0.3811	0.0659
MP	CsMo2P3O13	data_[Cs4Mo8P12O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mo 2.1600 1.4500 0.7750 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 [6.5018] _cell_length_b [19.89...	2.273	0.0	0.4838	0.0
MP	Li3MnF6	data_[Li6Mn2F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1200] _cell_length_b [5.2143] _cell_length_c [9.1662] _c...	1.907	0.029	0.4447	0.0354
MP	SrGeO4	data_[Sr4Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1586] _cell_length_b [7.1586] _cell_length_c [6.9900] _ce...	0.672	0.281	0.2479	0.1993
MP	Mg2BO3F	data_[Mg8B4O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4412] _cell_length_b [3.1388] ...	4.451	0.002	0.6441	0.0042
MP	Pr3Cu3Sb4	data_[Pr12Cu12Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.8102] _cell_length_b [9.8102] _cell_length_c [9.8102]...	0.179	0.0	0.0997	0.0
MP	Bi6Te10Pb	data_[Bi18Te30Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5094] _cell_length_b [4.5094] _cell_length_c [102.7627]...	0.32	0.007	0.1514	0.0115
MP	Bi32P10Pb3O76	data_[Bi64P20Pb6O152] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [19.8066] _cell_length_b [11.5...	2.299	0.013	0.4864	0.0188
MP	Fe5(OF4)2	data_[Fe10O4F16] 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 [Pm] _cell_length_a [4.7890] _cell_length_b [16.1478] _cell_length_c [4.7895] _cell_...	0.564	0.086	0.2218	0.0827
MP	SrReN2	data_[Sr8Re8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.1380] _cell_length_b [12.8636] _cell_length_c [7.4101] _ce...	0.387	0.076	0.1727	0.0752
MP	Sm2Se5O13	data_[Sm8Se20O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.3583] _cell_length_b [10.4804] _cell_length_c [13.1142...	3.644	0.0	0.595	0.0
MP	Zr6O11	data_[Zr6O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6339] _cell_length_b [3.6371] _cell_length_c [15.7784] _cell_angle_alpha [90.0000] _cell_a...	0.371	0.084	0.1678	0.0813
MP	Li4P5HO15	data_[Li8P10H2O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [6.7235] _cell_length_b [7.3479] ...	5.935	0.003	0.7163	0.0058
MP	Cs2As2Pt	data_[Cs8As8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1606] _cell_length_b [15.0293] _cell_length_c [6.6666] _c...	0.956	0.0	0.3068	0.0
MP	Li4Nb2Fe3Sn3O16	data_[Li8Nb4Fe6Sn6O32] 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 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	1.619	0.02	0.4095	0.0264
MP	Sr2MgN2	data_[Sr4Mg2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8628] _cell_length_b [3.8628] _cell_length_c [13.7512] _c...	0.12	0.121	0.074	0.1073
MP	Li2AlCoO4	data_[Li4Al2Co2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.2408] _cell_length_b [5.5...	1.794	0.084	0.4314	0.0813
MP	Gd2MgS4	data_[Gd16Mg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [12.8180] _cell_length_b [7.7091] _cell_length_c [12.9316]...	1.779	0.13	0.4296	0.1133
MP	Ti2Cu3Te3O16	data_[Ti4Cu6Te6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.0672] _cell_length_b [5.962...	0.059	0.106	0.0429	0.0971
MP	NbFe(PO4)2	data_[Nb2Fe2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [P2_1/m] _cell_length_a [4.9992] _cell_length_b [6.16...	0.09	0.105	0.0594	0.0964
MP	Na2Al2As3	data_[Na16Al16As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.2222] _cell_length_b [6.7798] _cell_length_c [14.59...	1.532	0.0	0.398	0.0
MP	GaH15N4(OF3)2	data_[Ga4H60N16O8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [...	1.543	0.433	0.3995	0.2688
MP	RbCeS2	data_[Rb3Ce3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2517] _cell_length_b [4.2517] _cell_length_c [23.0529] _cel...	0.034	0.0	0.0279	0.0
MP	SiO2	data_[Si24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [13.7768] _cell_length_b [13.7768] _cell_length_c [9.0348] _cell_angle_alpha [90.0000] _...	5.561	0.019	0.6999	0.0254
MP	K2InGaBr6	data_[K8In4Ga4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2991] _cell_length_b [11...	1.069	0.088	0.3271	0.0842
MP	Li4Co3Ni(PO4)4	data_[Li4Co3Ni1P4O16] 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 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 [Pm] _cell_length_a [...	2.587	0.031	0.5135	0.0374
MP	Ag2W2O7	data_[Ag4W4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2108] _cell_length_b [7.2368] _cell_length_c [7.8089] _cell_a...	1.961	0.033	0.4508	0.0392
MP	La6Fe(SiS7)2	data_[La6Fe1Si2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [10.3230] _cell_length_b [10.32...	0.133	0.004	0.0799	0.0073
MP	Li4FeO3	data_[Li16Fe4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.1093] _cell_length_b [5.1344] _cell_length_c [6.9442] _cel...	2.657	0.052	0.5197	0.056
MP	MnPb2WO6	data_[Mn4Pb8W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.8294] _cell_length_b [8.169...	1.692	0.008	0.4189	0.0128
MP	CsLi2F3	data_[Cs2Li4F6] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0568] _cell_length_b [4.0568] _cell_length_c [10.2846] _c...	7.128	0.058	0.7629	0.061
MP	Mn2CoO4	data_[Mn8Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1644] _cell_length_b [6.1975] _cell_length_c [8.2708] _cell_...	0.339	0.038	0.1576	0.0438
MP	AlCoP2NO8	data_[Al4Co4P8N4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 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 [P1] _cell_length_a [8....	1.039	0.453	0.3219	0.277
MP	SnSe2	data_[Sn1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8733] _cell_length_b [3.8733] _cell_length_c [6.9047] _cell_angle_alpha [90.0000] _cell_...	0.702	0.0	0.2547	0.0
MP	SrNd2Ti4O12	data_[Sr1Nd2Ti4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5001] _cell_length_b [5....	1.724	0.098	0.4229	0.0914
MP	FeP4	data_[Fe8P32] 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 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.0562] _cell_length_b [10.4133] _cell_length_c [11.0940] _cell_angle_alpha [90.0000] _cell_...	0.805	0.0	0.277	0.0
MP	Na2P2O13	data_[Na8P8O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [11.4134] _cell_length_b [8.3467] _cell_length_c [12.3101] _cel...	0.978	0.378	0.3108	0.2451
MP	Mg3Si3(NiO6)2	data_[Mg24Si24Ni16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.6493] _cell_length_b ...	0.082	0.106	0.0553	0.0971
MP	Sm2Zr2O7	data_[Sm16Zr16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.7190] _cell_length_b [10.7190] _cell_length_c [10.7190...	3.074	0.0	0.554	0.0
MP	Li3Cr2(PO4)3	data_[Li24Cr16P24O96] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [14.1289] _cell_length_b [13.2...	2.796	0.053	0.5316	0.0569
MP	KTh2(PO4)3	data_[K4Th8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 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 [17.8285] _cell_length_b [6.9094...	4.599	0.0	0.6523	0.0
MP	CuPO5	data_[Cu4P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.0545] _cell_length_b [7.5470] _cell_length_c [9.3468] ...	0.394	0.607	0.1748	0.3353
MP	WXeOF6	data_[W4Xe4O4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Xe 2.6000 2.16 0.6200 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 [5.5968] _cell_length_b [10.4167]...	3.157	0.135	0.5604	0.1166
MP	FeOF	data_[Fe2O2F2] 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 [Pmn2_1] _cell_length_a [3.0817] _cell_length_b [4.7063] _cell_length_c [4.7388] _cell...	1.194	0.015	0.3481	0.021
MP	Ba5Ta2Cl2O9	data_[Ba10Ta4Cl4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.0454] _cell_length_b ...	3.52	0.0	0.5866	0.0
MP	SiO2	data_[Si60O120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [7.6279] _cell_length_b [18.2743] _cell_length_c [26.1148] _cell_angle_alpha [90.0000] _cel...	5.826	0.02	0.7116	0.0264
MP	Li6Mn3Ni(PO4)6	data_[Li6Mn3Ni1P6O24] 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 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 [P1] _cell_length_a [...	0.404	0.054	0.1778	0.0577
MP	Zn(RhO2)2	data_[Zn8Rh16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6518] _cell_length_b [8.6518] _cell_length_c [8.6518] _c...	0.932	0.0	0.3022	0.0
MP	V2Zn3O8	data_[V8Zn12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.1801] _cell_length_b [11.7595] _cell_length_c [8.3814] _cel...	2.705	0.031	0.5239	0.0374
MP	Na4TeO5	data_[Na8Te2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7703] _cell_length_b [5.8095] _cell_length_c [8.6276] _cell...	1.981	0.0	0.453	0.0
MP	Ba4Ti5PbO15	data_[Ba4Ti5Pb1O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0222] _cell_length_b [4....	1.755	0.024	0.4267	0.0305
MP	AlSeO10	data_[Al4Se4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5363] _cell_length_b [9.8535] _cell_length_c [11.7727] _...	0.005	0.686	0.0061	0.3622
MP	SrBPO5	data_[Sr3B3P3O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [6.9422] _cell_length_b [6.9422...	5.387	0.0	0.6919	0.0
MP	Er2TiO5	data_[Er8Ti4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4498] _cell_length_b [3.6078] _cell_length_c [15.4384] _ce...	3.168	0.038	0.5612	0.0438
MP	Rb3Ag9(SbS3)4	data_[Rb6Ag18Sb8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [11.1345] _cell_length_b [11....	1.642	0.003	0.4125	0.0058
MP	V12CoH24C8(NO16)2	data_[V12Co1H24C8N2O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...	0.38	0.372	0.1706	0.2424
MP	Ca2SnS4	data_[Ca16Sn8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.2946] _cell_length_b [11.2946] _cell_length_c [11.2946]...	0.0	0.091	0.0	0.0864
MP	ZnH6(NO3)2	data_[Zn4H24N8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.1560] _cell_length_b [10.303...	0.219	1.089	0.1156	0.4769
MP	Bi4S3N2	data_[Bi16S12N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8911] _cell_length_b [11.0910] _cell_length_c [10.8807] _ce...	0.921	0.199	0.3001	0.1555

MP

Th(SeO3)2

data_[Th4Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.2969] _cell_length_b [11.2948] _cell_length_c [6.7570] _...

3.992

0.006

0.6173

0.0101

MP

LiMnVF6

data_[Li3Mn3V3F18] 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 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [8.8559] _cell_length_b [8.8559...

2.355

0.005

0.4919

0.0088

MP

Li4V9O18

data_[Li8V18O36] 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 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.8868] _cell_length_b [25.2926] _cell_length_c [2.9978] _cel...

1.062

0.086

0.3259

0.0827

MP

NaPHO3

data_[Na4P4H4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [6.5774] _cell_length_b [6.7723] _...

1.969

0.478

0.4517

0.2871

MP

Mg21FeSi12(HO16)3

data_[Mg21Fe1Si12H3O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...

1.685

0.186

0.418

0.1479

MP

La2ThS5

data_[La8Th4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1656] _cell_length_b [8.3671] _cell_length_c [7.6413] _ce...

1.449

0.0

0.3865

0.0

MP

Y2InN3

data_[Y16In8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.9576] _cell_length_b [10.7224] _cell_length_c [12.2889] _ce...

1.247

0.285

0.3565

0.2014

MP

Na3B3H2O7

data_[Na12B12H8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.9473] _cell_length_b [7.2547...

4.734

0.0

0.6595

0.0

MP

Li3Co2OF5

data_[Li24Co16O8F40] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [F222] _cell_length_a [5.9926] _cell_length_b [8.42...

1.533

0.1

0.3981

0.0929

MP

MgPSe3

data_[Mg6P6Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.4583] _cell_length_b [6.4583] _cell_length_c [22.4294] _cel...

2.038

0.0

0.4593

0.0

MP

Ca2Ga2Si(HO4)2

data_[Ca4Ga4Si2H4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...

3.767

0.013

0.6031

0.0188

MP

NbBi2O5F

data_[Nb4Bi8O20F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.4748] _cell_length_b [16.9...

2.374

0.018

0.4937

0.0243

MP

Na4W(NO)2

data_[Na8W2N4O4] 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 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 [5.9195] _cell_length_b [5.9537] _c...

1.952

0.149

0.4498

0.1255

MP

K4Sb2N3O9F7

data_[K16Sb8N12O36F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a ...

2.99

0.049

0.5474

0.0535

MP

Ca2SnS4

data_[Ca8Sn4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9152] _cell_length_b [8.3265] _cell_length_c [11.0653] _...

1.601

0.137

0.4072

0.1179

MP

NaMnCuSe2

data_[Na1Mn1Cu1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1355] _cell_length_b [4.1...

0.452

0.005

0.1918

0.0088

MP

Li5Fe2(PO4)3

data_[Li20Fe8P12O48] 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 [P2_1] _cell_length_a [8.7179] _cell_length_b [8.82...

3.918

0.051

0.6127

0.0552

MP

LaCuTeS

data_[La4Cu4Te4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4987] _cell_length_b [7.7...

0.577

0.0

0.2251

0.0

MP

Er2MgS4

data_[Er8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.1331] _cell_length_b [8.1331] _cell_length_c [8.4411] _ce...

2.333

0.091

0.4897

0.0864

MP

Ca3V2O8

data_[Ca9V6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6376] _cell_length_b [5.6376] _cell_length_c [18.9306] _cell...

3.442

0.035

0.5811

0.0411

MP

Na2SnCSO7

data_[Na4Sn2C2S2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...

3.725

0.049

0.6003

0.0535

MP

Ti(SiO3)2

data_[Ti4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7564] _cell_length_b [8.8367] _cell_length_c [5.3656] _cel...

3.331

0.045

0.5732

0.0501

MP

RbB6H8O7

data_[Rb8B48H64O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 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 [13.6905] _cell_length_b [9.444...

2.398

0.258

0.496

0.1876

MP

KMo2P3O13

data_[K4Mo8P12O52] 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 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 [10.9336] _cell_length_b [14.365...

2.678

0.004

0.5215

0.0073

MP

Cu(IO3)2

data_[Cu2I4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.1045] _cell_length_b [6.3441] _cell_length_c [8.3655] _cel...

0.5

0.0

0.205

0.0

MP

Ca2Fe2O5

data_[Ca8Fe8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8727] _cell_length_b [14.8353] _cell_length_c [5.5649] _ce...

0.475

0.057

0.1982

0.0602

MP

LiTa2CuO6

data_[Li3Ta6Cu3O18] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [5.2461] _cell_length_b [5.246...

0.974

0.066

0.3101

0.0675

MP

HgC4N6(ClO2)2

data_[Hg2C8N12Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 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...

0.976

0.439

0.3105

0.2713

MP

Li2V2S5

data_[Li8V8S20] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0193] _cell_length_b [6.2314] _cell_length_c [11.6048] _cel...

0.141

0.098

0.0835

0.0914

MP

Tl2Pt2O7

data_[Tl16Pt16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.3357] _cell_length_b [10.3357] _cell_length_c [10.3357...

0.696

0.0

0.2534

0.0

MP

K3Ca(PO4)2

data_[K6Ca2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1070] _cell_length_b [5.7646]...

0.02

0.0

0.0183

0.0

MP

Bi26Mo10O69

data_[Bi26Mo10O69] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9200] _cell_length_b [11.9069] _cell_length_c [25.5111] _...

2.033

0.026

0.4588

0.0325

MP

Ca3UN4

data_[Ca12U4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [6.9221] _cell_length_b [9.9952] _cell_length_c [6.9218] _cell...

1.369

0.0

0.375

0.0

MP

CsTm2Cu3Se5

data_[Cs4Tm8Cu12Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1159] _cell_length_b [1...

1.247

0.0

0.3565

0.0

MP

Ba2ErSbO6

data_[Ba8Er4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4853] _cell_length_b [8.4...

3.378

0.0

0.5766

0.0

MP

PrP3(HO2)6

data_[Pr1P3H6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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-6] _cell_length_a [6.8743] _cell_length_b [6.8743] _...

5.193

0.047

0.6826

0.0518

MP

Li2Ti2VO6

data_[Li6Ti6V3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7101] _cell_length_b [6.7663]...

0.27

0.077

0.1343

0.076

MP

Li4MnCo2O7

data_[Li16Mn4Co8O28] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [29.9051] _cell_length_b [2.87...

0.027

0.116

0.0232

0.104

MP

AlInN2

data_[Al16In16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.5008] _cell_length_b [11.0274] _cell_length_c [14.0118] ...

1.256

0.154

0.3579

0.1286

MP

HoCuO2

data_[Ho2Cu2O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5324] _cell_length_b [3.5324] _cell_length_c [11.5014] ...

2.534

0.003

0.5087

0.0058

MP

LiNi4(PO4)3

data_[Li4Ni16P12O48] 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 [I-42d] _cell_length_a [6.6043] _cell_length_b [6.6...

3.695

0.027

0.5984

0.0335

MP

Li3MnF7

data_[Li6Mn2F14] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2812] _cell_length_b [7.0365] _cell_length_c [8.0207] _cell_...

1.411

0.064

0.3811

0.0659

MP

CsMo2P3O13

data_[Cs4Mo8P12O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mo 2.1600 1.4500 0.7750 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 [6.5018] _cell_length_b [19.89...

2.273

0.0

0.4838

0.0

MP

Li3MnF6

data_[Li6Mn2F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1200] _cell_length_b [5.2143] _cell_length_c [9.1662] _c...

1.907

0.029

0.4447

0.0354

MP

SrGeO4

data_[Sr4Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1586] _cell_length_b [7.1586] _cell_length_c [6.9900] _ce...

0.672

0.281

0.2479

0.1993

MP

Mg2BO3F

data_[Mg8B4O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4412] _cell_length_b [3.1388] ...

4.451

0.002

0.6441

0.0042

MP

Pr3Cu3Sb4

data_[Pr12Cu12Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.8102] _cell_length_b [9.8102] _cell_length_c [9.8102]...

0.179

0.0

0.0997

0.0

MP

Bi6Te10Pb

data_[Bi18Te30Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5094] _cell_length_b [4.5094] _cell_length_c [102.7627]...

0.32

0.007

0.1514

0.0115

MP

Bi32P10Pb3O76

data_[Bi64P20Pb6O152] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [19.8066] _cell_length_b [11.5...

2.299

0.013

0.4864

0.0188

MP

Fe5(OF4)2

data_[Fe10O4F16] 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 [Pm] _cell_length_a [4.7890] _cell_length_b [16.1478] _cell_length_c [4.7895] _cell_...

0.564

0.086

0.2218

0.0827

MP

SrReN2

data_[Sr8Re8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.1380] _cell_length_b [12.8636] _cell_length_c [7.4101] _ce...

0.387

0.076

0.1727

0.0752

MP

Sm2Se5O13

data_[Sm8Se20O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.3583] _cell_length_b [10.4804] _cell_length_c [13.1142...

3.644

0.0

0.595

0.0

MP

Zr6O11

data_[Zr6O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6339] _cell_length_b [3.6371] _cell_length_c [15.7784] _cell_angle_alpha [90.0000] _cell_a...

0.371

0.084

0.1678

0.0813

MP

Li4P5HO15

data_[Li8P10H2O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [6.7235] _cell_length_b [7.3479] ...

5.935

0.003

0.7163

0.0058

MP

Cs2As2Pt

data_[Cs8As8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1606] _cell_length_b [15.0293] _cell_length_c [6.6666] _c...

0.956

0.0

0.3068

0.0

MP

Li4Nb2Fe3Sn3O16

data_[Li8Nb4Fe6Sn6O32] 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 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

1.619

0.02

0.4095

0.0264

MP

Sr2MgN2

data_[Sr4Mg2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8628] _cell_length_b [3.8628] _cell_length_c [13.7512] _c...

0.12

0.121

0.074

0.1073

MP

Li2AlCoO4

data_[Li4Al2Co2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.2408] _cell_length_b [5.5...

1.794

0.084

0.4314

0.0813

MP

Gd2MgS4

data_[Gd16Mg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [12.8180] _cell_length_b [7.7091] _cell_length_c [12.9316]...

1.779

0.13

0.4296

0.1133

MP

Ti2Cu3Te3O16

data_[Ti4Cu6Te6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.0672] _cell_length_b [5.962...

0.059

0.106

0.0429

0.0971

MP

NbFe(PO4)2

data_[Nb2Fe2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [P2_1/m] _cell_length_a [4.9992] _cell_length_b [6.16...

0.09

0.105

0.0594

0.0964

MP

Na2Al2As3

data_[Na16Al16As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.2222] _cell_length_b [6.7798] _cell_length_c [14.59...

1.532

0.0

0.398

0.0

MP

GaH15N4(OF3)2

data_[Ga4H60N16O8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [...

1.543

0.433

0.3995

0.2688

MP

RbCeS2

data_[Rb3Ce3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2517] _cell_length_b [4.2517] _cell_length_c [23.0529] _cel...

0.034

0.0

0.0279

0.0

MP

SiO2

data_[Si24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [13.7768] _cell_length_b [13.7768] _cell_length_c [9.0348] _cell_angle_alpha [90.0000] _...

5.561

0.019

0.6999

0.0254

MP

K2InGaBr6

data_[K8In4Ga4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2991] _cell_length_b [11...

1.069

0.088

0.3271

0.0842

MP

Li4Co3Ni(PO4)4

data_[Li4Co3Ni1P4O16] 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 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 [Pm] _cell_length_a [...

2.587

0.031

0.5135

0.0374

MP

Ag2W2O7

data_[Ag4W4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2108] _cell_length_b [7.2368] _cell_length_c [7.8089] _cell_a...

1.961

0.033

0.4508

0.0392

MP

La6Fe(SiS7)2

data_[La6Fe1Si2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [10.3230] _cell_length_b [10.32...

0.133

0.004

0.0799

0.0073

MP

Li4FeO3

data_[Li16Fe4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.1093] _cell_length_b [5.1344] _cell_length_c [6.9442] _cel...

2.657

0.052

0.5197

0.056

MP

MnPb2WO6

data_[Mn4Pb8W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.8294] _cell_length_b [8.169...

1.692

0.008

0.4189

0.0128

MP

CsLi2F3

data_[Cs2Li4F6] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0568] _cell_length_b [4.0568] _cell_length_c [10.2846] _c...

7.128

0.058

0.7629

0.061

MP

Mn2CoO4

data_[Mn8Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1644] _cell_length_b [6.1975] _cell_length_c [8.2708] _cell_...

0.339

0.038

0.1576

0.0438

MP

AlCoP2NO8

data_[Al4Co4P8N4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 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 [P1] _cell_length_a [8....

1.039

0.453

0.3219

0.277

MP

SnSe2

data_[Sn1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8733] _cell_length_b [3.8733] _cell_length_c [6.9047] _cell_angle_alpha [90.0000] _cell_...

0.702

0.0

0.2547

0.0

MP

SrNd2Ti4O12

data_[Sr1Nd2Ti4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5001] _cell_length_b [5....

1.724

0.098

0.4229

0.0914

MP

FeP4

data_[Fe8P32] 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 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.0562] _cell_length_b [10.4133] _cell_length_c [11.0940] _cell_angle_alpha [90.0000] _cell_...

0.805

0.0

0.277

0.0

MP

Na2P2O13

data_[Na8P8O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [11.4134] _cell_length_b [8.3467] _cell_length_c [12.3101] _cel...

0.978

0.378

0.3108

0.2451

MP

Mg3Si3(NiO6)2

data_[Mg24Si24Ni16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.6493] _cell_length_b ...

0.082

0.106

0.0553

0.0971

MP

Sm2Zr2O7

data_[Sm16Zr16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.7190] _cell_length_b [10.7190] _cell_length_c [10.7190...

3.074

0.0

0.554

0.0

MP

Li3Cr2(PO4)3

data_[Li24Cr16P24O96] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [14.1289] _cell_length_b [13.2...

2.796

0.053

0.5316

0.0569

MP

KTh2(PO4)3

data_[K4Th8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 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 [17.8285] _cell_length_b [6.9094...

4.599

0.0

0.6523

0.0

MP

CuPO5

data_[Cu4P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.0545] _cell_length_b [7.5470] _cell_length_c [9.3468] ...

0.394

0.607

0.1748

0.3353

MP

WXeOF6

data_[W4Xe4O4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Xe 2.6000 2.16 0.6200 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 [5.5968] _cell_length_b [10.4167]...

3.157

0.135

0.5604

0.1166

MP

FeOF

data_[Fe2O2F2] 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 [Pmn2_1] _cell_length_a [3.0817] _cell_length_b [4.7063] _cell_length_c [4.7388] _cell...

1.194

0.015

0.3481

0.021

MP

Ba5Ta2Cl2O9

data_[Ba10Ta4Cl4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.0454] _cell_length_b ...

3.52

0.0

0.5866

0.0

MP

SiO2

data_[Si60O120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [7.6279] _cell_length_b [18.2743] _cell_length_c [26.1148] _cell_angle_alpha [90.0000] _cel...

5.826

0.02

0.7116

0.0264

MP

Li6Mn3Ni(PO4)6

data_[Li6Mn3Ni1P6O24] 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 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 [P1] _cell_length_a [...

0.404

0.054

0.1778

0.0577

MP

Zn(RhO2)2

data_[Zn8Rh16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6518] _cell_length_b [8.6518] _cell_length_c [8.6518] _c...

0.932

0.0

0.3022

0.0

MP

V2Zn3O8

data_[V8Zn12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.1801] _cell_length_b [11.7595] _cell_length_c [8.3814] _cel...

2.705

0.031

0.5239

0.0374

MP

Na4TeO5

data_[Na8Te2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7703] _cell_length_b [5.8095] _cell_length_c [8.6276] _cell...

1.981

0.0

0.453

0.0

MP

Ba4Ti5PbO15

data_[Ba4Ti5Pb1O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0222] _cell_length_b [4....

1.755

0.024

0.4267

0.0305

MP

AlSeO10

data_[Al4Se4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5363] _cell_length_b [9.8535] _cell_length_c [11.7727] _...

0.005

0.686

0.0061

0.3622

MP

SrBPO5

data_[Sr3B3P3O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [6.9422] _cell_length_b [6.9422...

5.387

0.0

0.6919

0.0

MP

Er2TiO5

data_[Er8Ti4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4498] _cell_length_b [3.6078] _cell_length_c [15.4384] _ce...

3.168

0.038

0.5612

0.0438

MP

Rb3Ag9(SbS3)4

data_[Rb6Ag18Sb8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [11.1345] _cell_length_b [11....

1.642

0.003

0.4125

0.0058

MP

V12CoH24C8(NO16)2

data_[V12Co1H24C8N2O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...

0.38

0.372

0.1706

0.2424

MP

Ca2SnS4

data_[Ca16Sn8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.2946] _cell_length_b [11.2946] _cell_length_c [11.2946]...

0.0

0.091

0.0

0.0864

MP

ZnH6(NO3)2

data_[Zn4H24N8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.1560] _cell_length_b [10.303...

0.219

1.089

0.1156

0.4769

MP

Bi4S3N2

data_[Bi16S12N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8911] _cell_length_b [11.0910] _cell_length_c [10.8807] _ce...

0.921

0.199

0.3001

0.1555