c-bone/ricci_pf_500K_nobg · Datasets at Hugging Face

Material ID string	dope_type string	pf_at_500K string	CIF string	Database string	Reduced Formula string	norm_pf_at_500K string
mp-7703	1	1226590451876571.8	data_[Dy2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.1544] _cell_length_b [5.5188] _cell_length_c [5.3448] _cell_angle_alpha [90.0000] _cell_angle_beta [96.5798] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [DyTaO4] _chemical_formula_sum '[Dy2 Ta2 O8]' _cell_volume [151.0369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.2329 0.7500 1 Ta Ta1 2 0.5000 0.3070 0.2500 1 O O2 4 0.2496 0.0857 0.1007 1 O O3 4 0.2687 0.4355 0.4952 1 ]	Ricci_MP	DyTaO4	15.0887
mp-766936	1	113459218190912.77	data_[Li4V4F24] 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 [Cc] _cell_length_a [9.4307] _cell_length_b [5.4084] _cell_length_c [9.8663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9051] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [LiVF6] _chemical_formula_sum '[Li4 V4 F24]' _cell_volume [503.1699] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.3237 0.3354 0.1743 1 V V1 4 0.1474 0.1794 0.8531 1 F F2 4 0.0177 0.0169 0.9457 1 F F3 4 0.0263 0.1670 0.7062 1 F F4 4 0.0789 0.4715 0.9007 1 F F5 4 0.2339 0.1091 0.3001 1 F F6 4 0.2678 0.1898 0.0008 1 F F7 4 0.2754 0.3422 0.7443 1 ]	Ricci_MP	LiVF6	14.0548
mp-556030	0	910670212160599.2	data_[Ba4Cu4C4O12F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [4.9789] _cell_length_b [8.6141] _cell_length_c [9.7775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [BaCuCO3F2] _chemical_formula_sum '[Ba4 Cu4 C4 O12 F8]' _cell_volume [419.3465] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2735 0.2500 0.0000 1 Cu Cu1 4 0.2445 0.5869 0.7500 1 C C2 4 0.2076 0.5835 0.2500 1 O O3 4 0.0497 0.1156 0.2500 1 O O4 4 0.2878 0.0573 0.7500 1 O O5 4 0.3796 0.6968 0.2500 1 F F6 8 0.2411 0.5853 0.5504 1 ]	Ricci_MP	BaCuCO3F2	14.9594
mp-770079	1	511085155433113.0	data_[Rb10Fe2O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.7639] _cell_length_b [7.3753] _cell_length_c [7.1610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Rb5FeO4] _chemical_formula_sum '[Rb10 Fe2 O8]' _cell_volume [462.8598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1887 0.9389 0.4221 1 Rb Rb1 4 0.2019 0.3758 0.2463 1 Rb Rb2 2 0.0000 0.3109 0.7518 1 Fe Fe3 2 0.0000 0.8206 0.0024 1 O O4 4 0.1919 0.7204 0.0974 1 O O5 2 0.0000 0.0809 0.0727 1 O O6 2 0.0000 0.7848 0.7337 1 ]	Ricci_MP	Rb5FeO4	14.7085
mp-24877	0	32215441047102.01	data_[Sm4Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4768] _cell_length_b [7.5433] _cell_length_c [5.2970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SmCoO3] _chemical_formula_sum '[Sm4 Co4 O12]' _cell_volume [218.8359] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0591 0.2500 0.9851 1 Co Co1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2068 0.5457 0.2038 1 O O3 4 0.0195 0.7500 0.5874 1 ]	Ricci_MP	SmCoO3	13.5081
mp-767312	1	117680034066982.23	data_[Fe13O15] 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3042] _cell_length_b [6.8835] _cell_length_c [9.0672] _cell_angle_alpha [72.6409] _cell_angle_beta [74.0574] _cell_angle_gamma [83.6867] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Fe13O15] _chemical_formula_sum '[Fe13 O15]' _cell_volume [303.6834] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.1173 0.7743 0.9753 1 Fe Fe1 2 0.1971 0.2100 0.7058 1 Fe Fe2 2 0.2525 0.5983 0.4382 1 Fe Fe3 2 0.3180 0.0187 0.1706 1 Fe Fe4 2 0.3923 0.4133 0.9009 1 Fe Fe5 2 0.4604 0.7931 0.6374 1 Fe Fe6 1 0.0000 0.0000 0.5000 1 O O7 2 0.0717 0.9251 0.7353 1 O O8 2 0.1516 0.2825 0.4848 1 O O9 2 0.1984 0.7333 0.2053 1 O O10 2 0.2792 0.0953 0.9329 1 O O11 2 0.3493 0.4877 0.6638 1 O O12 2 0.4124 0.9095 0.3896 1 O O13 2 0.4797 0.2831 0.1292 1 O O14 1 0.0000 0.5000 0.0000 1 ]	Ricci_MP	Fe13O15	14.0707
mp-22473	0	3599865306208550.0	data_[Na3In3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0373] _cell_length_b [4.0373] _cell_length_c [21.1862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaInSe2] _chemical_formula_sum '[Na3 In3 Se6]' _cell_volume [299.0613] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 -0.0000 0.5000 1 In In1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.2597 1 ]	Ricci_MP	NaInSe2	15.5563
mp-510292	1	216545279895308.38	data_[Cu2P2H12N2O10] 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 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 [Pmn2_1] _cell_length_a [5.7609] _cell_length_b [8.7854] _cell_length_c [4.8416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [CuPH6NO5] _chemical_formula_sum '[Cu2 P2 H12 N2 O10]' _cell_volume [245.0415] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0223 0.4921 1 P P1 2 0.0000 0.8117 0.9356 1 H H2 4 0.1372 0.1861 0.8958 1 H H3 4 0.1472 0.4084 0.3773 1 H H4 2 0.0000 0.5433 0.1933 1 H H5 2 0.0000 0.5455 0.5503 1 N N6 2 0.0000 0.4758 0.3741 1 O O7 4 0.2147 0.8883 0.7913 1 O O8 2 0.0000 0.2042 0.7789 1 O O9 2 0.0000 0.6368 0.8825 1 O O10 2 0.0000 0.8360 0.2511 1 ]	Ricci_MP	CuPH6NO5	14.3355
mp-761687	1	121971307335591.16	data_[Li4Sb4P4O20] 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 [Cc] _cell_length_a [7.2518] _cell_length_b [8.3848] _cell_length_c [7.4934] _cell_angle_alpha [90.0000] _cell_angle_beta [115.2053] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [LiSbPO5] _chemical_formula_sum '[Li4 Sb4 P4 O20]' _cell_volume [412.2543] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.3978 0.1896 0.6442 1 Sb Sb1 4 0.4884 0.4978 0.9897 1 P P2 4 0.0035 0.3439 0.7525 1 O O3 4 0.0941 0.2324 0.6422 1 O O4 4 0.1758 0.4505 0.9027 1 O O5 4 0.3392 0.0420 0.1068 1 O O6 4 0.4112 0.2584 0.3700 1 O O7 4 0.4934 0.4069 0.7405 1 ]	Ricci_MP	LiSbPO5	14.0863
mp-24197	1	16231758163027.6	data_[Rb4Cu2H24S4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.2763] _cell_length_b [12.5070] _cell_length_c [9.3156] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2CuH12(SO7)2] _chemical_formula_sum '[Rb4 Cu2 H24 S4 O28]' _cell_volume [707.4133] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.3471 0.6495 0.1191 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 H H2 4 0.0082 0.1930 0.1724 1 H H3 4 0.0783 0.1039 0.2949 1 H H4 4 0.0820 0.6234 0.7308 1 H H5 4 0.3079 0.1404 0.0327 1 H H6 4 0.3155 0.5907 0.6982 1 H H7 4 0.3237 0.0623 0.8997 1 S S8 4 0.2726 0.1406 0.6116 1 O O9 4 0.0269 0.6194 0.3018 1 O O10 4 0.0539 0.1700 0.6379 1 O O11 4 0.1591 0.6107 0.6511 1 O O12 4 0.2425 0.0762 0.4742 1 O O13 4 0.2859 0.0645 0.9979 1 O O14 4 0.4010 0.0750 0.7402 1 O O15 4 0.4010 0.2397 0.6012 1 ]	Ricci_MP	Rb2CuH12(SO7)2	13.2104
mp-20383	1	53482833912251.71	data_[Tb4Si4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9270] _cell_length_b [4.2660] _cell_length_c [7.4159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbSiIr] _chemical_formula_sum '[Tb4 Si4 Ir4]' _cell_volume [219.1440] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0017 0.7500 0.3136 1 Si Si1 4 0.1999 0.7500 0.8920 1 Ir Ir2 4 0.1561 0.2500 0.0695 1 ]	Ricci_MP	TbSiIr	13.7282
mp-9398	0	532676833822696.3	data_[V16Si4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.8670] _cell_length_b [9.8670] _cell_length_c [4.6928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [V4SiSb2] _chemical_formula_sum '[V16 Si4 Sb8]' _cell_volume [456.8819] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 16 0.0848 0.2055 0.0000 1 Si Si1 4 0.0000 0.0000 0.2500 1 Sb Sb2 8 0.1411 0.3589 0.5000 1 ]	Ricci_MP	V4SiSb2	14.7265
mp-777093	0	190652738071317.38	data_[Li4Mn4P8O28] 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 [P2_1/c] _cell_length_a [4.9567] _cell_length_b [6.6039] _cell_length_c [16.6014] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiMnP2O7] _chemical_formula_sum '[Li4 Mn4 P8 O28]' _cell_volume [543.2112] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2437 0.5212 0.2404 1 Mn Mn1 4 0.2492 0.5818 0.8738 1 P P2 4 0.2401 0.7033 0.0735 1 P P3 4 0.2499 0.0968 0.1630 1 O O4 4 0.0288 0.6907 0.3170 1 O O5 4 0.0640 0.5929 0.1368 1 O O6 4 0.1495 0.6775 0.9877 1 O O7 4 0.1948 0.5584 0.5907 1 O O8 4 0.3721 0.5121 0.7361 1 O O9 4 0.4283 0.2394 0.6284 1 O O10 4 0.4623 0.1594 0.4051 1 ]	Ricci_MP	LiMnP2O7	14.2802
mp-781777	0	149345966021857.47	data_[Fe4O4] 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 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.4033] _cell_length_b [3.4033] _cell_length_c [10.7177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [FeO] _chemical_formula_sum '[Fe4 O4]' _cell_volume [107.5070] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.2237 1 Fe Fe1 2 0.3333 0.6667 0.9717 1 O O2 2 0.0000 0.0000 0.0271 1 O O3 2 0.3333 0.6667 0.7774 1 ]	Ricci_MP	FeO	14.1742
mp-764201	0	114406778966622.72	data_[Li4V6O6F10] 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 [Cm] _cell_length_a [10.2595] _cell_length_b [6.0647] _cell_length_c [5.9265] _cell_angle_alpha [90.0000] _cell_angle_beta [122.8695] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li2V3O3F5] _chemical_formula_sum '[Li4 V6 O6 F10]' _cell_volume [309.7185] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2569 0.0000 0.7632 1 Li Li1 2 0.4925 0.5000 0.9961 1 V V2 4 0.3757 0.2393 0.3646 1 V V3 2 0.1235 0.5000 0.8795 1 O O4 2 0.3534 0.5000 0.1309 1 O O5 2 0.3650 0.0000 0.1476 1 O O6 2 0.3940 0.0000 0.6242 1 F F7 4 0.1154 0.2579 0.6341 1 F F8 4 0.1315 0.2561 0.1221 1 F F9 2 0.3825 0.5000 0.6046 1 ]	Ricci_MP	Li2V3O3F5	14.0585
mp-743586	1	217045801868157.38	data_[V4P4H16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [5.3399] _cell_length_b [9.9811] _cell_length_c [10.1947] _cell_angle_alpha [90.0000] _cell_angle_beta [119.9718] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [VP(H2O3)2] _chemical_formula_sum '[V4 P4 H16 O24]' _cell_volume [470.6954] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.3948 0.1766 0.3026 1 P P1 4 0.2290 0.6438 0.8199 1 H H2 4 0.0603 0.6646 0.4756 1 H H3 4 0.0969 0.5566 0.1686 1 H H4 4 0.2095 0.1579 0.9994 1 H H5 4 0.3830 0.0389 0.7244 1 O O6 4 0.0804 0.1975 0.7866 1 O O7 4 0.1454 0.1379 0.0726 1 O O8 4 0.2146 0.0100 0.3422 1 O O9 4 0.3028 0.5544 0.1929 1 O O10 4 0.3611 0.7193 0.9726 1 O O11 4 0.4140 0.6655 0.7417 1 ]	Ricci_MP	VP(H2O3)2	14.3366
mp-558645	1	705950380444195.0	data_[P4Br12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4165] _cell_length_b [10.6252] _cell_length_c [6.5025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PBr3O] _chemical_formula_sum '[P4 Br12 O4]' _cell_volume [719.6815] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 4 0.1879 0.2500 0.8889 1 Br Br1 8 0.1529 0.0865 0.6890 1 Br Br2 4 0.0255 0.2500 0.1044 1 O O3 4 0.1853 0.7500 0.4908 1 ]	Ricci_MP	PBr3O	14.8488
mp-771114	1	1024530308469374.6	data_[Li6Mn2Ni8O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1802] _cell_length_b [5.8774] _cell_length_c [5.8675] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9813] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Mn(NiO2)4] _chemical_formula_sum '[Li6 Mn2 Ni8 O16]' _cell_volume [287.6458] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.5000 1 Li Li1 2 0.0000 0.0000 0.5000 1 Mn Mn2 2 0.0000 0.5000 0.0000 1 Ni Ni3 4 0.2500 0.2500 0.0000 1 Ni Ni4 2 0.0000 0.0000 0.0000 1 Ni Ni5 2 0.0000 0.5000 0.5000 1 O O6 8 0.0012 0.2642 0.2370 1 O O7 4 0.2347 0.5000 0.2260 1 O O8 4 0.2493 0.0000 0.2306 1 ]	Ricci_MP	Li3Mn(NiO2)4	15.0105
mp-763304	0	125056534666116.31	data_[Li8Co4Si4O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.7789] _cell_length_b [5.0884] _cell_length_c [6.3114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [Li2CoSiO4] _chemical_formula_sum '[Li8 Co4 Si4 O16]' _cell_volume [346.1592] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0745 0.7035 0.8708 1 Li Li1 4 0.1621 0.3090 0.1205 1 Co Co2 4 0.1657 0.3104 0.6176 1 Si Si3 4 0.0877 0.8107 0.3690 1 O O4 4 0.0558 0.3020 0.8693 1 O O5 4 0.0892 0.1363 0.3682 1 O O6 4 0.1595 0.7028 0.1537 1 O O7 4 0.1610 0.7073 0.5842 1 ]	Ricci_MP	Li2CoSiO4	14.0971
mp-9798	1	1725239573989381.0	data_[Rb2Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8939] _cell_length_b [7.1048] _cell_length_c [9.7078] _cell_angle_alpha [80.0089] _cell_angle_beta [84.9641] _cell_angle_gamma [75.3560] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb(SbSe2)2] _chemical_formula_sum '[Rb2 Sb4 Se8]' _cell_volume [452.5842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.1922 0.1813 0.5673 1 Sb Sb1 2 0.1489 0.1881 0.0422 1 Sb Sb2 2 0.4180 0.6038 0.1644 1 Se Se3 2 0.0859 0.4819 0.2173 1 Se Se4 2 0.2129 0.8490 0.8867 1 Se Se5 2 0.3094 0.9339 0.2681 1 Se Se6 2 0.4041 0.5865 0.5907 1 ]	Ricci_MP	Rb(SbSe2)2	15.2368
mp-29685	1	2205641480947.425	data_[Rb2Ag10Se6] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.0909] _cell_length_b [6.0909] _cell_length_c [11.4814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [RbAg5Se3] _chemical_formula_sum '[Rb2 Ag10 Se6]' _cell_volume [425.9448] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.5000 1 Ag Ag1 8 0.2021 0.2979 0.1886 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.0000 0.3245 1 Se Se4 2 0.0000 0.5000 0.0000 1 ]	Ricci_MP	RbAg5Se3	12.3435
mp-583771	1	12805594968792.088	data_[Ce8Mn2Se12O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.6647] _cell_length_b [9.6647] _cell_length_c [7.0677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Ce4MnSe6O] _chemical_formula_sum '[Ce8 Mn2 Se12 O2]' _cell_volume [571.7227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.2017 0.4034 0.6590 1 Ce Ce1 2 0.3333 0.6667 0.2099 1 Mn Mn2 2 0.0000 0.0000 0.4959 1 Se Se3 6 0.0590 0.5295 0.9454 1 Se Se4 6 0.1277 0.2554 0.2617 1 O O5 2 0.3333 0.6667 0.5487 1 ]	Ricci_MP	Ce4MnSe6O	13.1074
mp-555792	1	306899786137490.6	data_[Na8Os16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.1936] _cell_length_b [10.1936] _cell_length_c [10.1936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Na(OsO3)2] _chemical_formula_sum '[Na8 Os16 O48]' _cell_volume [1059.2023] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0000 0.0000 0.5000 1 Os Os1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.1916 1 ]	Ricci_MP	Na(OsO3)2	14.487
mp-541067	1	1002955243408320.4	data_[Hg4N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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 [4.6612] _cell_length_b [10.7411] _cell_length_c [6.5888] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [HgNO2] _chemical_formula_sum '[Hg4 N4 O8]' _cell_volume [310.4944] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.1514 0.5817 0.6451 1 N N1 4 0.3467 0.2046 0.5198 1 O O2 4 0.2765 0.1031 0.5810 1 O O3 4 0.3746 0.7377 0.8937 1 ]	Ricci_MP	HgNO2	15.0013
mp-31043	0	258967358083088.4	data_[H20N4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [8.4515] _cell_length_b [3.6881] _cell_length_c [8.1942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [53] _chemical_formula_structural [H5NF2] _chemical_formula_sum '[H20 N4 F8]' _cell_volume [255.4154] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 8 0.1599 0.3893 0.7037 1 H H1 8 0.2057 0.2848 0.1571 1 H H2 2 0.0000 0.0000 0.0000 1 H H3 2 0.0000 0.0000 0.5000 1 N N4 4 0.2500 0.4483 0.2500 1 F F5 4 0.0000 0.1226 0.6294 1 F F6 4 0.1360 0.0000 0.0000 1 ]	Ricci_MP	H5NF2	14.4132
mp-2663	0	1255839800511014.0	data_[Nb6Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.2063] _cell_length_b [5.2063] _cell_length_c [5.2063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Nb3Pt] _chemical_formula_sum '[Nb6 Pt2]' _cell_volume [141.1184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 6 0.0000 0.5000 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 ]	Ricci_MP	Nb3Pt	15.0989
mp-11947	0	7215812487361.081	data_[Li4Al4Ag8] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3542] _cell_length_b [6.3542] _cell_length_c [6.3542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiAlAg2] _chemical_formula_sum '[Li4 Al4 Ag8]' _cell_volume [256.5609] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.2500 0.2500 0.2500 1 ]	Ricci_MP	LiAlAg2	12.8583
mp-771618	1	26289648654394.23	data_[Li5V3Cr2O10] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1433] _cell_length_b [5.1720] _cell_length_c [7.8659] _cell_angle_alpha [71.9003] _cell_angle_beta [71.5226] _cell_angle_gamma [80.4279] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li5V3Cr2O10] _chemical_formula_sum '[Li5 V3 Cr2 O10]' _cell_volume [188.0995] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.4810 0.3815 0.2306 1 Li Li1 2 0.4955 0.7850 0.4173 1 Li Li2 1 0.0000 0.5000 0.5000 1 V V3 2 0.0022 0.3134 0.8901 1 V V4 1 0.5000 0.0000 0.0000 1 Cr Cr5 2 0.0073 0.9061 0.6915 1 O O6 2 0.2281 0.5520 0.6672 1 O O7 2 0.2291 0.1338 0.4544 1 O O8 2 0.2357 0.3263 0.0581 1 O O9 2 0.2368 0.9459 0.8610 1 O O10 2 0.2477 0.7651 0.2347 1 ]	Ricci_MP	Li5V3Cr2O10	13.4198
mp-35033	0	182397547200496.03	data_[Zn4Fe20O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5848] _cell_length_b [8.5848] _cell_length_c [8.5848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnFe5O8] _chemical_formula_sum '[Zn4 Fe20 O32]' _cell_volume [632.6929] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.7500 1 Fe Fe1 16 0.1249 0.1249 0.1249 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 O O3 16 0.1147 0.1147 0.8853 1 O O4 16 0.1376 0.3624 0.1376 1 ]	Ricci_MP	ZnFe5O8	14.261
mp-695998	0	923690718311051.6	data_[K8Zn4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7967] _cell_length_b [5.8556] _cell_length_c [10.3095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2ZnH4] _chemical_formula_sum '[K8 Zn4 H16]' _cell_volume [470.6734] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0121 0.7500 0.1869 1 K K1 4 0.1608 0.2500 0.4095 1 Zn Zn2 4 0.2352 0.2500 0.0815 1 H H3 8 0.1878 0.5185 0.6542 1 H H4 4 0.0233 0.2500 0.0867 1 H H5 4 0.1932 0.7500 0.4286 1 ]	Ricci_MP	K2ZnH4	14.9655
mp-983590	0	83214193625364.39	data_[Be3Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.2409] _cell_length_b [3.2409] _cell_length_c [3.2409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Be3Fe] _chemical_formula_sum '[Be3 Fe1]' _cell_volume [34.0418] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 3 0.0000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 ]	Ricci_MP	Be3Fe	13.9202
mp-559309	0	418517273494333.2	data_[K12Zn4N4Cl16O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 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 [Pnma] _cell_length_a [9.4790] _cell_length_b [9.8635] _cell_length_c [12.2875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K3ZnNCl4O3] _chemical_formula_sum '[K12 Zn4 N4 Cl16 O12]' _cell_volume [1148.8389] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1237 0.0047 0.3169 1 K K1 4 0.0809 0.7500 0.0385 1 Zn Zn2 4 0.1795 0.7500 0.5922 1 N N3 4 0.1570 0.2500 0.7711 1 Cl Cl4 8 0.1929 0.0611 0.0506 1 Cl Cl5 4 0.0317 0.2500 0.4979 1 Cl Cl6 4 0.1278 0.7500 0.7757 1 O O7 8 0.0947 0.1383 0.7876 1 O O8 4 0.2142 0.7500 0.2414 1 ]	Ricci_MP	K3ZnNCl4O3	14.6217
mp-17874	0	197265425816826.6	data_[Sm4Cu2Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 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 [10.8180] _cell_length_b [7.0375] _cell_length_c [8.2578] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9461] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sm2Cu(SeO3)4] _chemical_formula_sum '[Sm4 Cu2 Se8 O24]' _cell_volume [590.9675] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.4157 0.1626 0.2608 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1349 0.1722 0.3760 1 Se Se3 4 0.3166 0.6768 0.3653 1 O O4 4 0.0582 0.1085 0.8229 1 O O5 4 0.1517 0.1179 0.1767 1 O O6 4 0.3000 0.2218 0.4688 1 O O7 4 0.3444 0.6131 0.5741 1 O O8 4 0.3933 0.5069 0.2791 1 O O9 4 0.4435 0.6542 0.9106 1 ]	Ricci_MP	Sm2Cu(SeO3)4	14.2951
mp-780213	1	225022867425000.84	data_[Ni6O2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.6382] _cell_length_b [3.0830] _cell_length_c [10.5297] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2810] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Ni3OF5] _chemical_formula_sum '[Ni6 O2 F10]' _cell_volume [204.6205] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0074 0.0000 0.0033 1 Ni Ni1 1 0.1688 0.5000 0.3375 1 Ni Ni2 1 0.3297 0.0000 0.6580 1 Ni Ni3 1 0.4894 0.5000 0.9966 1 Ni Ni4 1 0.6673 0.0000 0.3331 1 Ni Ni5 1 0.8343 0.5000 0.6687 1 O O6 1 0.2687 0.5000 0.5362 1 O O7 1 0.3021 0.0000 0.9985 1 F F8 1 0.0298 0.0000 0.6675 1 F F9 1 0.0674 0.5000 0.1357 1 F F10 1 0.3655 0.0000 0.3333 1 F F11 1 0.3961 0.5000 0.7937 1 F F12 1 0.6021 0.5000 0.2018 1 F F13 1 0.6376 0.0000 0.6661 1 F F14 1 0.6976 0.0000 0.9989 1 F F15 1 0.7330 0.5000 0.4657 1 F F16 1 0.9334 0.5000 0.8703 1 F F17 1 0.9697 0.0000 0.3351 1 ]	Ricci_MP	Ni3OF5	14.3522
mp-7583	0	1668606167985414.0	data_[Si4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6505] _cell_length_b [5.6505] _cell_length_c [8.7036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SiS2] _chemical_formula_sum '[Si4 S8]' _cell_volume [277.8850] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0000 0.0000 0.0000 1 S S1 8 0.2133 0.2500 0.1250 1 ]	Ricci_MP	SiS2	15.2224
mp-765719	0	326490294621249.7	data_[Mn6O1F11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9121] _cell_length_b [5.9323] _cell_length_c [8.2558] _cell_angle_alpha [87.8692] _cell_angle_beta [89.0429] _cell_angle_gamma [89.0651] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Mn6OF11] _chemical_formula_sum '[Mn6 O1 F11]' _cell_volume [240.3467] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0101 0.6614 0.3281 1 Mn Mn1 1 0.4980 0.1675 0.3361 1 Mn Mn2 1 0.5011 0.8343 0.6678 1 Mn Mn3 1 0.5161 0.4875 0.9931 1 Mn Mn4 1 0.9815 0.3377 0.6819 1 Mn Mn5 1 0.9823 0.0193 0.9971 1 O O6 1 0.7891 0.3061 0.8987 1 F F7 1 0.1883 0.3662 0.4452 1 F F8 1 0.1925 0.0367 0.7671 1 F F9 1 0.2155 0.6961 0.0919 1 F F10 1 0.3063 0.8675 0.4334 1 F F11 1 0.3065 0.5347 0.7698 1 F F12 1 0.3088 0.2080 0.1007 1 F F13 1 0.6928 0.4657 0.2280 1 F F14 1 0.6959 0.7890 0.9021 1 F F15 1 0.6997 0.1290 0.5640 1 F F16 1 0.8049 0.6321 0.5623 1 F F17 1 0.8105 0.9611 0.2329 1 ]	Ricci_MP	Mn6OF11	14.5139
mp-11569	0	2406372042586654.0	data_[Sm1Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8184] _cell_length_b [4.8184] _cell_length_c [4.8184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SmTl3] _chemical_formula_sum '[Sm1 Tl3]' _cell_volume [111.8658] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Tl Tl1 3 0.0000 0.5000 0.5000 1 ]	Ricci_MP	SmTl3	15.3814
mp-975834	0	985896184336695.0	data_[Mo2Ru6] 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 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.5151] _cell_length_b [5.5151] _cell_length_c [4.3728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MoRu3] _chemical_formula_sum '[Mo2 Ru6]' _cell_volume [115.1855] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 2 0.3333 0.6667 0.7500 1 Ru Ru1 6 0.1666 0.3332 0.2500 1 ]	Ricci_MP	MoRu3	14.9938
mp-17434	0	173599017681975.84	data_[K8Sm4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.0751] _cell_length_b [7.4594] _cell_length_c [6.7651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2SmF5] _chemical_formula_sum '[K8 Sm4 F20]' _cell_volume [558.8974] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1720 0.5030 0.5280 1 Sm Sm1 4 0.0026 0.7500 0.0652 1 F F2 8 0.0795 0.0336 0.1460 1 F F3 4 0.0124 0.7500 0.3987 1 F F4 4 0.1678 0.7500 0.8664 1 F F5 4 0.1945 0.2500 0.8353 1 ]	Ricci_MP	K2SmF5	14.2395
mp-22763	1	199345679344318.1	data_[Ce3Sn3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5954] _cell_length_b [7.5954] _cell_length_c [4.1743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [CeSnPt] _chemical_formula_sum '[Ce3 Sn3 Pt3]' _cell_volume [208.5549] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.5876 0.0000 1 Sn Sn1 3 0.0000 0.2521 0.5000 1 Pt Pt2 2 0.3333 0.6667 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]	Ricci_MP	CeSnPt	14.2996
mp-30450	0	712569646344074.0	data_[Mn24Cu32Bi32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0587] _cell_length_b [12.0587] _cell_length_c [12.0587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn3(CuBi)4] _chemical_formula_sum '[Mn24 Cu32 Bi32]' _cell_volume [1753.4765] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 24 0.0000 0.2500 0.2500 1 Cu Cu1 32 0.1099 0.1099 0.1099 1 Bi Bi2 24 0.0000 0.0000 0.2848 1 Bi Bi3 8 0.2500 0.2500 0.2500 1 ]	Ricci_MP	Mn3(CuBi)4	14.8528
mp-773145	1	117125384645288.05	data_[Li8Cr16O52] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.8902] _cell_length_b [17.9499] _cell_length_c [8.9197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [20] _chemical_formula_structural [Li2Cr4O13] _chemical_formula_sum '[Li8 Cr16 O52]' _cell_volume [1263.2859] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2449 0.3449 0.8592 1 Cr Cr1 8 0.2194 0.0571 0.7219 1 Cr Cr2 8 0.2399 0.1635 0.0113 1 O O3 8 0.0511 0.1472 0.0753 1 O O4 8 0.1292 0.3311 0.6516 1 O O5 8 0.1923 0.4142 0.3887 1 O O6 8 0.2176 0.4741 0.8163 1 O O7 8 0.2344 0.3867 0.0871 1 O O8 8 0.2434 0.2400 0.9135 1 O O9 4 0.0000 0.0574 0.7500 1 ]	Ricci_MP	Li2Cr4O13	14.0687
mp-31088	0	599721866641953.9	data_[Dy4Pd4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9661] _cell_length_b [7.9661] _cell_length_c [3.5909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Dy2Pd2Pb] _chemical_formula_sum '[Dy4 Pd4 Pb2]' _cell_volume [227.8723] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1708 0.3292 0.5000 1 Pd Pd1 4 0.1254 0.6254 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]	Ricci_MP	Dy2Pd2Pb	14.7779
mp-12855	0	792494363076075.0	data_[Cu4Hg2Ge2Se8] 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 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.8611] _cell_length_b [5.8611] _cell_length_c [11.2061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Cu2HgGeSe4] _chemical_formula_sum '[Cu4 Hg2 Ge2 Se8]' _cell_volume [384.9650] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.5000 0.2500 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2297 0.7703 0.3625 1 ]	Ricci_MP	Cu2HgGeSe4	14.899
mp-571011	0	350053863883960.5	data_[Cs4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.7112] _cell_length_b [9.0892] _cell_length_c [11.7206] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7995] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsI4] _chemical_formula_sum '[Cs4 I16]' _cell_volume [1051.9228] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2727 0.1241 0.1954 1 I I1 4 0.0596 0.1048 0.8308 1 I I2 4 0.1244 0.7063 0.1091 1 I I3 4 0.3300 0.5298 0.0494 1 I I4 4 0.4532 0.6438 0.5123 1 ]	Ricci_MP	CsI4	14.5441
mp-30993	0	2664829894018321.0	data_[La2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1660] _cell_length_b [4.1660] _cell_length_c [9.7488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaIO] _chemical_formula_sum '[La2 I2 O2]' _cell_volume [169.1927] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.8780 1 I I1 2 0.0000 0.5000 0.3181 1 O O2 2 0.0000 0.0000 0.0000 1 ]	Ricci_MP	LaIO	15.4257
mp-6368	1	606260457164994.6	data_[Cs4S4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.2360] _cell_length_b [6.7815] _cell_length_c [8.1510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsSO2F] _chemical_formula_sum '[Cs4 S4 O8 F4]' _cell_volume [455.2467] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1450 0.7500 0.6164 1 S S1 4 0.0660 0.7500 0.1372 1 O O2 8 0.0965 0.5693 0.2345 1 F F3 4 0.2454 0.7500 0.0095 1 ]	Ricci_MP	CsSO2F	14.7827
mp-568128	0	926132336358859.6	data_[Ga4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9269] _cell_length_b [3.9269] _cell_length_c [16.9846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [GaSe] _chemical_formula_sum '[Ga4 Se4]' _cell_volume [226.8182] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.3333 0.6667 0.5945 1 Se Se1 4 0.3333 0.6667 0.3319 1 ]	Ricci_MP	GaSe	14.9667
mp-626750	1	581225580087604.9	data_[Sr2H8O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.9372] _cell_length_b [5.6802] _cell_length_c [7.5765] _cell_angle_alpha [90.3201] _cell_angle_beta [92.4681] _cell_angle_gamma [93.9138] _symmetry_Int_Tables_number [1] _chemical_formula_structural [SrH4O3] _chemical_formula_sum '[Sr2 H8 O6]' _cell_volume [168.8836] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.9853 0.3637 0.2941 1 Sr Sr1 1 0.9941 0.6350 0.7756 1 H H2 1 0.2002 0.1074 0.6565 1 H H3 1 0.3114 0.9628 0.1493 1 H H4 1 0.4542 0.2718 0.0211 1 H H5 1 0.4816 0.4016 0.5542 1 H H6 1 0.4915 0.8163 0.5759 1 H H7 1 0.6035 0.5498 0.0234 1 H H8 1 0.7770 0.8520 0.1371 1 H H9 1 0.7864 0.0989 0.6561 1 O O10 1 0.0010 0.2096 0.6311 1 O O11 1 0.4549 0.1085 0.1774 1 O O12 1 0.4661 0.4265 0.9439 1 O O13 1 0.4923 0.9139 0.6857 1 O O14 1 0.5194 0.5322 0.4734 1 O O15 1 0.9117 0.7213 0.1013 1 ]	Ricci_MP	SrH4O3	14.7643
mp-754578	1	500000673651422.0	data_[Tm4Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5707] _cell_length_b [7.5997] _cell_length_c [5.2409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TmGaO3] _chemical_formula_sum '[Tm4 Ga4 O12]' _cell_volume [221.8766] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0714 0.7500 0.0218 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1943 0.0615 0.8084 1 O O3 4 0.0456 0.2500 0.3792 1 ]	Ricci_MP	TmGaO3	14.699

mp-7703

1

1226590451876571.8

data_[Dy2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.1544] _cell_length_b [5.5188] _cell_length_c [5.3448] _cell_angle_alpha [90.0000] _cell_angle_beta [96.5798] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [DyTaO4] _chemical_formula_sum '[Dy2 Ta2 O8]' _cell_volume [151.0369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.2329 0.7500 1 Ta Ta1 2 0.5000 0.3070 0.2500 1 O O2 4 0.2496 0.0857 0.1007 1 O O3 4 0.2687 0.4355 0.4952 1 ]

Ricci_MP

DyTaO4

15.0887

mp-766936

1

113459218190912.77

data_[Li4V4F24] 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 [Cc] _cell_length_a [9.4307] _cell_length_b [5.4084] _cell_length_c [9.8663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9051] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [LiVF6] _chemical_formula_sum '[Li4 V4 F24]' _cell_volume [503.1699] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.3237 0.3354 0.1743 1 V V1 4 0.1474 0.1794 0.8531 1 F F2 4 0.0177 0.0169 0.9457 1 F F3 4 0.0263 0.1670 0.7062 1 F F4 4 0.0789 0.4715 0.9007 1 F F5 4 0.2339 0.1091 0.3001 1 F F6 4 0.2678 0.1898 0.0008 1 F F7 4 0.2754 0.3422 0.7443 1 ]

Ricci_MP

LiVF6

14.0548

mp-556030

0

910670212160599.2

data_[Ba4Cu4C4O12F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [4.9789] _cell_length_b [8.6141] _cell_length_c [9.7775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [BaCuCO3F2] _chemical_formula_sum '[Ba4 Cu4 C4 O12 F8]' _cell_volume [419.3465] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2735 0.2500 0.0000 1 Cu Cu1 4 0.2445 0.5869 0.7500 1 C C2 4 0.2076 0.5835 0.2500 1 O O3 4 0.0497 0.1156 0.2500 1 O O4 4 0.2878 0.0573 0.7500 1 O O5 4 0.3796 0.6968 0.2500 1 F F6 8 0.2411 0.5853 0.5504 1 ]

Ricci_MP

BaCuCO3F2

14.9594

mp-770079

1

511085155433113.0

data_[Rb10Fe2O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.7639] _cell_length_b [7.3753] _cell_length_c [7.1610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Rb5FeO4] _chemical_formula_sum '[Rb10 Fe2 O8]' _cell_volume [462.8598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1887 0.9389 0.4221 1 Rb Rb1 4 0.2019 0.3758 0.2463 1 Rb Rb2 2 0.0000 0.3109 0.7518 1 Fe Fe3 2 0.0000 0.8206 0.0024 1 O O4 4 0.1919 0.7204 0.0974 1 O O5 2 0.0000 0.0809 0.0727 1 O O6 2 0.0000 0.7848 0.7337 1 ]

Ricci_MP

Rb5FeO4

14.7085

mp-24877

0

32215441047102.01

data_[Sm4Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4768] _cell_length_b [7.5433] _cell_length_c [5.2970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SmCoO3] _chemical_formula_sum '[Sm4 Co4 O12]' _cell_volume [218.8359] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0591 0.2500 0.9851 1 Co Co1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2068 0.5457 0.2038 1 O O3 4 0.0195 0.7500 0.5874 1 ]

Ricci_MP

SmCoO3

13.5081

mp-767312

1

117680034066982.23

data_[Fe13O15] 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3042] _cell_length_b [6.8835] _cell_length_c [9.0672] _cell_angle_alpha [72.6409] _cell_angle_beta [74.0574] _cell_angle_gamma [83.6867] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Fe13O15] _chemical_formula_sum '[Fe13 O15]' _cell_volume [303.6834] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.1173 0.7743 0.9753 1 Fe Fe1 2 0.1971 0.2100 0.7058 1 Fe Fe2 2 0.2525 0.5983 0.4382 1 Fe Fe3 2 0.3180 0.0187 0.1706 1 Fe Fe4 2 0.3923 0.4133 0.9009 1 Fe Fe5 2 0.4604 0.7931 0.6374 1 Fe Fe6 1 0.0000 0.0000 0.5000 1 O O7 2 0.0717 0.9251 0.7353 1 O O8 2 0.1516 0.2825 0.4848 1 O O9 2 0.1984 0.7333 0.2053 1 O O10 2 0.2792 0.0953 0.9329 1 O O11 2 0.3493 0.4877 0.6638 1 O O12 2 0.4124 0.9095 0.3896 1 O O13 2 0.4797 0.2831 0.1292 1 O O14 1 0.0000 0.5000 0.0000 1 ]

Ricci_MP

Fe13O15

14.0707

mp-22473

0

3599865306208550.0

data_[Na3In3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0373] _cell_length_b [4.0373] _cell_length_c [21.1862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaInSe2] _chemical_formula_sum '[Na3 In3 Se6]' _cell_volume [299.0613] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 -0.0000 0.5000 1 In In1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.2597 1 ]

Ricci_MP

NaInSe2

15.5563

mp-510292

1

216545279895308.38

data_[Cu2P2H12N2O10] 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 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 [Pmn2_1] _cell_length_a [5.7609] _cell_length_b [8.7854] _cell_length_c [4.8416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [CuPH6NO5] _chemical_formula_sum '[Cu2 P2 H12 N2 O10]' _cell_volume [245.0415] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0223 0.4921 1 P P1 2 0.0000 0.8117 0.9356 1 H H2 4 0.1372 0.1861 0.8958 1 H H3 4 0.1472 0.4084 0.3773 1 H H4 2 0.0000 0.5433 0.1933 1 H H5 2 0.0000 0.5455 0.5503 1 N N6 2 0.0000 0.4758 0.3741 1 O O7 4 0.2147 0.8883 0.7913 1 O O8 2 0.0000 0.2042 0.7789 1 O O9 2 0.0000 0.6368 0.8825 1 O O10 2 0.0000 0.8360 0.2511 1 ]

Ricci_MP

CuPH6NO5

14.3355

mp-761687

1

121971307335591.16

data_[Li4Sb4P4O20] 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 [Cc] _cell_length_a [7.2518] _cell_length_b [8.3848] _cell_length_c [7.4934] _cell_angle_alpha [90.0000] _cell_angle_beta [115.2053] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [LiSbPO5] _chemical_formula_sum '[Li4 Sb4 P4 O20]' _cell_volume [412.2543] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.3978 0.1896 0.6442 1 Sb Sb1 4 0.4884 0.4978 0.9897 1 P P2 4 0.0035 0.3439 0.7525 1 O O3 4 0.0941 0.2324 0.6422 1 O O4 4 0.1758 0.4505 0.9027 1 O O5 4 0.3392 0.0420 0.1068 1 O O6 4 0.4112 0.2584 0.3700 1 O O7 4 0.4934 0.4069 0.7405 1 ]

Ricci_MP

LiSbPO5

14.0863

mp-24197

1

16231758163027.6

data_[Rb4Cu2H24S4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.2763] _cell_length_b [12.5070] _cell_length_c [9.3156] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2CuH12(SO7)2] _chemical_formula_sum '[Rb4 Cu2 H24 S4 O28]' _cell_volume [707.4133] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.3471 0.6495 0.1191 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 H H2 4 0.0082 0.1930 0.1724 1 H H3 4 0.0783 0.1039 0.2949 1 H H4 4 0.0820 0.6234 0.7308 1 H H5 4 0.3079 0.1404 0.0327 1 H H6 4 0.3155 0.5907 0.6982 1 H H7 4 0.3237 0.0623 0.8997 1 S S8 4 0.2726 0.1406 0.6116 1 O O9 4 0.0269 0.6194 0.3018 1 O O10 4 0.0539 0.1700 0.6379 1 O O11 4 0.1591 0.6107 0.6511 1 O O12 4 0.2425 0.0762 0.4742 1 O O13 4 0.2859 0.0645 0.9979 1 O O14 4 0.4010 0.0750 0.7402 1 O O15 4 0.4010 0.2397 0.6012 1 ]

Ricci_MP

Rb2CuH12(SO7)2

13.2104

mp-20383

1

53482833912251.71

data_[Tb4Si4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9270] _cell_length_b [4.2660] _cell_length_c [7.4159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbSiIr] _chemical_formula_sum '[Tb4 Si4 Ir4]' _cell_volume [219.1440] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0017 0.7500 0.3136 1 Si Si1 4 0.1999 0.7500 0.8920 1 Ir Ir2 4 0.1561 0.2500 0.0695 1 ]

Ricci_MP

TbSiIr

13.7282

mp-9398

0

532676833822696.3

data_[V16Si4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.8670] _cell_length_b [9.8670] _cell_length_c [4.6928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [V4SiSb2] _chemical_formula_sum '[V16 Si4 Sb8]' _cell_volume [456.8819] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 16 0.0848 0.2055 0.0000 1 Si Si1 4 0.0000 0.0000 0.2500 1 Sb Sb2 8 0.1411 0.3589 0.5000 1 ]

Ricci_MP

V4SiSb2

14.7265

mp-777093

0

190652738071317.38

data_[Li4Mn4P8O28] 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 [P2_1/c] _cell_length_a [4.9567] _cell_length_b [6.6039] _cell_length_c [16.6014] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiMnP2O7] _chemical_formula_sum '[Li4 Mn4 P8 O28]' _cell_volume [543.2112] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2437 0.5212 0.2404 1 Mn Mn1 4 0.2492 0.5818 0.8738 1 P P2 4 0.2401 0.7033 0.0735 1 P P3 4 0.2499 0.0968 0.1630 1 O O4 4 0.0288 0.6907 0.3170 1 O O5 4 0.0640 0.5929 0.1368 1 O O6 4 0.1495 0.6775 0.9877 1 O O7 4 0.1948 0.5584 0.5907 1 O O8 4 0.3721 0.5121 0.7361 1 O O9 4 0.4283 0.2394 0.6284 1 O O10 4 0.4623 0.1594 0.4051 1 ]

Ricci_MP

LiMnP2O7

14.2802

mp-781777

0

149345966021857.47

data_[Fe4O4] 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 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.4033] _cell_length_b [3.4033] _cell_length_c [10.7177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [FeO] _chemical_formula_sum '[Fe4 O4]' _cell_volume [107.5070] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.2237 1 Fe Fe1 2 0.3333 0.6667 0.9717 1 O O2 2 0.0000 0.0000 0.0271 1 O O3 2 0.3333 0.6667 0.7774 1 ]

Ricci_MP

FeO

14.1742

mp-764201

0

114406778966622.72

data_[Li4V6O6F10] 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 [Cm] _cell_length_a [10.2595] _cell_length_b [6.0647] _cell_length_c [5.9265] _cell_angle_alpha [90.0000] _cell_angle_beta [122.8695] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li2V3O3F5] _chemical_formula_sum '[Li4 V6 O6 F10]' _cell_volume [309.7185] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2569 0.0000 0.7632 1 Li Li1 2 0.4925 0.5000 0.9961 1 V V2 4 0.3757 0.2393 0.3646 1 V V3 2 0.1235 0.5000 0.8795 1 O O4 2 0.3534 0.5000 0.1309 1 O O5 2 0.3650 0.0000 0.1476 1 O O6 2 0.3940 0.0000 0.6242 1 F F7 4 0.1154 0.2579 0.6341 1 F F8 4 0.1315 0.2561 0.1221 1 F F9 2 0.3825 0.5000 0.6046 1 ]

Ricci_MP

Li2V3O3F5

14.0585

mp-743586

1

217045801868157.38

data_[V4P4H16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [5.3399] _cell_length_b [9.9811] _cell_length_c [10.1947] _cell_angle_alpha [90.0000] _cell_angle_beta [119.9718] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [VP(H2O3)2] _chemical_formula_sum '[V4 P4 H16 O24]' _cell_volume [470.6954] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.3948 0.1766 0.3026 1 P P1 4 0.2290 0.6438 0.8199 1 H H2 4 0.0603 0.6646 0.4756 1 H H3 4 0.0969 0.5566 0.1686 1 H H4 4 0.2095 0.1579 0.9994 1 H H5 4 0.3830 0.0389 0.7244 1 O O6 4 0.0804 0.1975 0.7866 1 O O7 4 0.1454 0.1379 0.0726 1 O O8 4 0.2146 0.0100 0.3422 1 O O9 4 0.3028 0.5544 0.1929 1 O O10 4 0.3611 0.7193 0.9726 1 O O11 4 0.4140 0.6655 0.7417 1 ]

Ricci_MP

VP(H2O3)2

14.3366

mp-558645

1

705950380444195.0

data_[P4Br12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4165] _cell_length_b [10.6252] _cell_length_c [6.5025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PBr3O] _chemical_formula_sum '[P4 Br12 O4]' _cell_volume [719.6815] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 4 0.1879 0.2500 0.8889 1 Br Br1 8 0.1529 0.0865 0.6890 1 Br Br2 4 0.0255 0.2500 0.1044 1 O O3 4 0.1853 0.7500 0.4908 1 ]

Ricci_MP

PBr3O

14.8488

mp-771114

1

1024530308469374.6

data_[Li6Mn2Ni8O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1802] _cell_length_b [5.8774] _cell_length_c [5.8675] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9813] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Mn(NiO2)4] _chemical_formula_sum '[Li6 Mn2 Ni8 O16]' _cell_volume [287.6458] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.5000 1 Li Li1 2 0.0000 0.0000 0.5000 1 Mn Mn2 2 0.0000 0.5000 0.0000 1 Ni Ni3 4 0.2500 0.2500 0.0000 1 Ni Ni4 2 0.0000 0.0000 0.0000 1 Ni Ni5 2 0.0000 0.5000 0.5000 1 O O6 8 0.0012 0.2642 0.2370 1 O O7 4 0.2347 0.5000 0.2260 1 O O8 4 0.2493 0.0000 0.2306 1 ]

Ricci_MP

Li3Mn(NiO2)4

15.0105

mp-763304

0

125056534666116.31

data_[Li8Co4Si4O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.7789] _cell_length_b [5.0884] _cell_length_c [6.3114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [Li2CoSiO4] _chemical_formula_sum '[Li8 Co4 Si4 O16]' _cell_volume [346.1592] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0745 0.7035 0.8708 1 Li Li1 4 0.1621 0.3090 0.1205 1 Co Co2 4 0.1657 0.3104 0.6176 1 Si Si3 4 0.0877 0.8107 0.3690 1 O O4 4 0.0558 0.3020 0.8693 1 O O5 4 0.0892 0.1363 0.3682 1 O O6 4 0.1595 0.7028 0.1537 1 O O7 4 0.1610 0.7073 0.5842 1 ]

Ricci_MP

Li2CoSiO4

14.0971

mp-9798

1

1725239573989381.0

data_[Rb2Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8939] _cell_length_b [7.1048] _cell_length_c [9.7078] _cell_angle_alpha [80.0089] _cell_angle_beta [84.9641] _cell_angle_gamma [75.3560] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb(SbSe2)2] _chemical_formula_sum '[Rb2 Sb4 Se8]' _cell_volume [452.5842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.1922 0.1813 0.5673 1 Sb Sb1 2 0.1489 0.1881 0.0422 1 Sb Sb2 2 0.4180 0.6038 0.1644 1 Se Se3 2 0.0859 0.4819 0.2173 1 Se Se4 2 0.2129 0.8490 0.8867 1 Se Se5 2 0.3094 0.9339 0.2681 1 Se Se6 2 0.4041 0.5865 0.5907 1 ]

Ricci_MP

Rb(SbSe2)2

15.2368

mp-29685

1

2205641480947.425

data_[Rb2Ag10Se6] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.0909] _cell_length_b [6.0909] _cell_length_c [11.4814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [RbAg5Se3] _chemical_formula_sum '[Rb2 Ag10 Se6]' _cell_volume [425.9448] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.5000 1 Ag Ag1 8 0.2021 0.2979 0.1886 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.0000 0.3245 1 Se Se4 2 0.0000 0.5000 0.0000 1 ]

Ricci_MP

RbAg5Se3

12.3435

mp-583771

1

12805594968792.088

data_[Ce8Mn2Se12O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.6647] _cell_length_b [9.6647] _cell_length_c [7.0677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Ce4MnSe6O] _chemical_formula_sum '[Ce8 Mn2 Se12 O2]' _cell_volume [571.7227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.2017 0.4034 0.6590 1 Ce Ce1 2 0.3333 0.6667 0.2099 1 Mn Mn2 2 0.0000 0.0000 0.4959 1 Se Se3 6 0.0590 0.5295 0.9454 1 Se Se4 6 0.1277 0.2554 0.2617 1 O O5 2 0.3333 0.6667 0.5487 1 ]

Ricci_MP

Ce4MnSe6O

13.1074

mp-555792

1

306899786137490.6

data_[Na8Os16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.1936] _cell_length_b [10.1936] _cell_length_c [10.1936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Na(OsO3)2] _chemical_formula_sum '[Na8 Os16 O48]' _cell_volume [1059.2023] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0000 0.0000 0.5000 1 Os Os1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.1916 1 ]

Ricci_MP

Na(OsO3)2

14.487

mp-541067

1

1002955243408320.4

data_[Hg4N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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 [4.6612] _cell_length_b [10.7411] _cell_length_c [6.5888] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [HgNO2] _chemical_formula_sum '[Hg4 N4 O8]' _cell_volume [310.4944] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.1514 0.5817 0.6451 1 N N1 4 0.3467 0.2046 0.5198 1 O O2 4 0.2765 0.1031 0.5810 1 O O3 4 0.3746 0.7377 0.8937 1 ]

Ricci_MP

HgNO2

15.0013

mp-31043

0

258967358083088.4

data_[H20N4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [8.4515] _cell_length_b [3.6881] _cell_length_c [8.1942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [53] _chemical_formula_structural [H5NF2] _chemical_formula_sum '[H20 N4 F8]' _cell_volume [255.4154] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 8 0.1599 0.3893 0.7037 1 H H1 8 0.2057 0.2848 0.1571 1 H H2 2 0.0000 0.0000 0.0000 1 H H3 2 0.0000 0.0000 0.5000 1 N N4 4 0.2500 0.4483 0.2500 1 F F5 4 0.0000 0.1226 0.6294 1 F F6 4 0.1360 0.0000 0.0000 1 ]

Ricci_MP

H5NF2

14.4132

mp-2663

0

1255839800511014.0

data_[Nb6Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.2063] _cell_length_b [5.2063] _cell_length_c [5.2063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Nb3Pt] _chemical_formula_sum '[Nb6 Pt2]' _cell_volume [141.1184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 6 0.0000 0.5000 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 ]

Ricci_MP

Nb3Pt

15.0989

mp-11947

0

7215812487361.081

data_[Li4Al4Ag8] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3542] _cell_length_b [6.3542] _cell_length_c [6.3542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiAlAg2] _chemical_formula_sum '[Li4 Al4 Ag8]' _cell_volume [256.5609] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.2500 0.2500 0.2500 1 ]

Ricci_MP

LiAlAg2

12.8583

mp-771618

1

26289648654394.23

data_[Li5V3Cr2O10] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1433] _cell_length_b [5.1720] _cell_length_c [7.8659] _cell_angle_alpha [71.9003] _cell_angle_beta [71.5226] _cell_angle_gamma [80.4279] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li5V3Cr2O10] _chemical_formula_sum '[Li5 V3 Cr2 O10]' _cell_volume [188.0995] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.4810 0.3815 0.2306 1 Li Li1 2 0.4955 0.7850 0.4173 1 Li Li2 1 0.0000 0.5000 0.5000 1 V V3 2 0.0022 0.3134 0.8901 1 V V4 1 0.5000 0.0000 0.0000 1 Cr Cr5 2 0.0073 0.9061 0.6915 1 O O6 2 0.2281 0.5520 0.6672 1 O O7 2 0.2291 0.1338 0.4544 1 O O8 2 0.2357 0.3263 0.0581 1 O O9 2 0.2368 0.9459 0.8610 1 O O10 2 0.2477 0.7651 0.2347 1 ]

Ricci_MP

Li5V3Cr2O10

13.4198

mp-35033

0

182397547200496.03

data_[Zn4Fe20O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5848] _cell_length_b [8.5848] _cell_length_c [8.5848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnFe5O8] _chemical_formula_sum '[Zn4 Fe20 O32]' _cell_volume [632.6929] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.7500 1 Fe Fe1 16 0.1249 0.1249 0.1249 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 O O3 16 0.1147 0.1147 0.8853 1 O O4 16 0.1376 0.3624 0.1376 1 ]

Ricci_MP

ZnFe5O8

14.261

mp-695998

0

923690718311051.6

data_[K8Zn4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7967] _cell_length_b [5.8556] _cell_length_c [10.3095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2ZnH4] _chemical_formula_sum '[K8 Zn4 H16]' _cell_volume [470.6734] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0121 0.7500 0.1869 1 K K1 4 0.1608 0.2500 0.4095 1 Zn Zn2 4 0.2352 0.2500 0.0815 1 H H3 8 0.1878 0.5185 0.6542 1 H H4 4 0.0233 0.2500 0.0867 1 H H5 4 0.1932 0.7500 0.4286 1 ]

Ricci_MP

K2ZnH4

14.9655

mp-983590

0

83214193625364.39

data_[Be3Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.2409] _cell_length_b [3.2409] _cell_length_c [3.2409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Be3Fe] _chemical_formula_sum '[Be3 Fe1]' _cell_volume [34.0418] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 3 0.0000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 ]

Ricci_MP

Be3Fe

13.9202

mp-559309

0

418517273494333.2

data_[K12Zn4N4Cl16O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 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 [Pnma] _cell_length_a [9.4790] _cell_length_b [9.8635] _cell_length_c [12.2875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K3ZnNCl4O3] _chemical_formula_sum '[K12 Zn4 N4 Cl16 O12]' _cell_volume [1148.8389] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1237 0.0047 0.3169 1 K K1 4 0.0809 0.7500 0.0385 1 Zn Zn2 4 0.1795 0.7500 0.5922 1 N N3 4 0.1570 0.2500 0.7711 1 Cl Cl4 8 0.1929 0.0611 0.0506 1 Cl Cl5 4 0.0317 0.2500 0.4979 1 Cl Cl6 4 0.1278 0.7500 0.7757 1 O O7 8 0.0947 0.1383 0.7876 1 O O8 4 0.2142 0.7500 0.2414 1 ]

Ricci_MP

K3ZnNCl4O3

14.6217

mp-17874

0

197265425816826.6

data_[Sm4Cu2Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 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 [10.8180] _cell_length_b [7.0375] _cell_length_c [8.2578] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9461] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sm2Cu(SeO3)4] _chemical_formula_sum '[Sm4 Cu2 Se8 O24]' _cell_volume [590.9675] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.4157 0.1626 0.2608 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1349 0.1722 0.3760 1 Se Se3 4 0.3166 0.6768 0.3653 1 O O4 4 0.0582 0.1085 0.8229 1 O O5 4 0.1517 0.1179 0.1767 1 O O6 4 0.3000 0.2218 0.4688 1 O O7 4 0.3444 0.6131 0.5741 1 O O8 4 0.3933 0.5069 0.2791 1 O O9 4 0.4435 0.6542 0.9106 1 ]

Ricci_MP

Sm2Cu(SeO3)4

14.2951

mp-780213

1

225022867425000.84

data_[Ni6O2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.6382] _cell_length_b [3.0830] _cell_length_c [10.5297] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2810] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Ni3OF5] _chemical_formula_sum '[Ni6 O2 F10]' _cell_volume [204.6205] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0074 0.0000 0.0033 1 Ni Ni1 1 0.1688 0.5000 0.3375 1 Ni Ni2 1 0.3297 0.0000 0.6580 1 Ni Ni3 1 0.4894 0.5000 0.9966 1 Ni Ni4 1 0.6673 0.0000 0.3331 1 Ni Ni5 1 0.8343 0.5000 0.6687 1 O O6 1 0.2687 0.5000 0.5362 1 O O7 1 0.3021 0.0000 0.9985 1 F F8 1 0.0298 0.0000 0.6675 1 F F9 1 0.0674 0.5000 0.1357 1 F F10 1 0.3655 0.0000 0.3333 1 F F11 1 0.3961 0.5000 0.7937 1 F F12 1 0.6021 0.5000 0.2018 1 F F13 1 0.6376 0.0000 0.6661 1 F F14 1 0.6976 0.0000 0.9989 1 F F15 1 0.7330 0.5000 0.4657 1 F F16 1 0.9334 0.5000 0.8703 1 F F17 1 0.9697 0.0000 0.3351 1 ]

Ricci_MP

Ni3OF5

14.3522

mp-7583

0

1668606167985414.0

data_[Si4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6505] _cell_length_b [5.6505] _cell_length_c [8.7036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SiS2] _chemical_formula_sum '[Si4 S8]' _cell_volume [277.8850] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0000 0.0000 0.0000 1 S S1 8 0.2133 0.2500 0.1250 1 ]

Ricci_MP

SiS2

15.2224

mp-765719

0

326490294621249.7

data_[Mn6O1F11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9121] _cell_length_b [5.9323] _cell_length_c [8.2558] _cell_angle_alpha [87.8692] _cell_angle_beta [89.0429] _cell_angle_gamma [89.0651] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Mn6OF11] _chemical_formula_sum '[Mn6 O1 F11]' _cell_volume [240.3467] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0101 0.6614 0.3281 1 Mn Mn1 1 0.4980 0.1675 0.3361 1 Mn Mn2 1 0.5011 0.8343 0.6678 1 Mn Mn3 1 0.5161 0.4875 0.9931 1 Mn Mn4 1 0.9815 0.3377 0.6819 1 Mn Mn5 1 0.9823 0.0193 0.9971 1 O O6 1 0.7891 0.3061 0.8987 1 F F7 1 0.1883 0.3662 0.4452 1 F F8 1 0.1925 0.0367 0.7671 1 F F9 1 0.2155 0.6961 0.0919 1 F F10 1 0.3063 0.8675 0.4334 1 F F11 1 0.3065 0.5347 0.7698 1 F F12 1 0.3088 0.2080 0.1007 1 F F13 1 0.6928 0.4657 0.2280 1 F F14 1 0.6959 0.7890 0.9021 1 F F15 1 0.6997 0.1290 0.5640 1 F F16 1 0.8049 0.6321 0.5623 1 F F17 1 0.8105 0.9611 0.2329 1 ]

Ricci_MP

Mn6OF11

14.5139

mp-11569

0

2406372042586654.0

data_[Sm1Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8184] _cell_length_b [4.8184] _cell_length_c [4.8184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SmTl3] _chemical_formula_sum '[Sm1 Tl3]' _cell_volume [111.8658] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Tl Tl1 3 0.0000 0.5000 0.5000 1 ]

Ricci_MP

SmTl3

15.3814

mp-975834

0

985896184336695.0

data_[Mo2Ru6] 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 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.5151] _cell_length_b [5.5151] _cell_length_c [4.3728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MoRu3] _chemical_formula_sum '[Mo2 Ru6]' _cell_volume [115.1855] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 2 0.3333 0.6667 0.7500 1 Ru Ru1 6 0.1666 0.3332 0.2500 1 ]

Ricci_MP

MoRu3

14.9938

mp-17434

0

173599017681975.84

data_[K8Sm4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.0751] _cell_length_b [7.4594] _cell_length_c [6.7651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2SmF5] _chemical_formula_sum '[K8 Sm4 F20]' _cell_volume [558.8974] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1720 0.5030 0.5280 1 Sm Sm1 4 0.0026 0.7500 0.0652 1 F F2 8 0.0795 0.0336 0.1460 1 F F3 4 0.0124 0.7500 0.3987 1 F F4 4 0.1678 0.7500 0.8664 1 F F5 4 0.1945 0.2500 0.8353 1 ]

Ricci_MP

K2SmF5

14.2395

mp-22763

1

199345679344318.1

data_[Ce3Sn3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5954] _cell_length_b [7.5954] _cell_length_c [4.1743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [CeSnPt] _chemical_formula_sum '[Ce3 Sn3 Pt3]' _cell_volume [208.5549] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.5876 0.0000 1 Sn Sn1 3 0.0000 0.2521 0.5000 1 Pt Pt2 2 0.3333 0.6667 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]

Ricci_MP

CeSnPt

14.2996

mp-30450

0

712569646344074.0

data_[Mn24Cu32Bi32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0587] _cell_length_b [12.0587] _cell_length_c [12.0587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn3(CuBi)4] _chemical_formula_sum '[Mn24 Cu32 Bi32]' _cell_volume [1753.4765] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 24 0.0000 0.2500 0.2500 1 Cu Cu1 32 0.1099 0.1099 0.1099 1 Bi Bi2 24 0.0000 0.0000 0.2848 1 Bi Bi3 8 0.2500 0.2500 0.2500 1 ]

Ricci_MP

Mn3(CuBi)4

14.8528

mp-773145

1

117125384645288.05

data_[Li8Cr16O52] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.8902] _cell_length_b [17.9499] _cell_length_c [8.9197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [20] _chemical_formula_structural [Li2Cr4O13] _chemical_formula_sum '[Li8 Cr16 O52]' _cell_volume [1263.2859] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2449 0.3449 0.8592 1 Cr Cr1 8 0.2194 0.0571 0.7219 1 Cr Cr2 8 0.2399 0.1635 0.0113 1 O O3 8 0.0511 0.1472 0.0753 1 O O4 8 0.1292 0.3311 0.6516 1 O O5 8 0.1923 0.4142 0.3887 1 O O6 8 0.2176 0.4741 0.8163 1 O O7 8 0.2344 0.3867 0.0871 1 O O8 8 0.2434 0.2400 0.9135 1 O O9 4 0.0000 0.0574 0.7500 1 ]

Ricci_MP

Li2Cr4O13

14.0687

mp-31088

0

599721866641953.9

data_[Dy4Pd4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9661] _cell_length_b [7.9661] _cell_length_c [3.5909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Dy2Pd2Pb] _chemical_formula_sum '[Dy4 Pd4 Pb2]' _cell_volume [227.8723] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1708 0.3292 0.5000 1 Pd Pd1 4 0.1254 0.6254 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]

Ricci_MP

Dy2Pd2Pb

14.7779

mp-12855

0

792494363076075.0

data_[Cu4Hg2Ge2Se8] 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 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.8611] _cell_length_b [5.8611] _cell_length_c [11.2061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Cu2HgGeSe4] _chemical_formula_sum '[Cu4 Hg2 Ge2 Se8]' _cell_volume [384.9650] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.5000 0.2500 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2297 0.7703 0.3625 1 ]

Ricci_MP

Cu2HgGeSe4

14.899

mp-571011

0

350053863883960.5

data_[Cs4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.7112] _cell_length_b [9.0892] _cell_length_c [11.7206] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7995] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsI4] _chemical_formula_sum '[Cs4 I16]' _cell_volume [1051.9228] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2727 0.1241 0.1954 1 I I1 4 0.0596 0.1048 0.8308 1 I I2 4 0.1244 0.7063 0.1091 1 I I3 4 0.3300 0.5298 0.0494 1 I I4 4 0.4532 0.6438 0.5123 1 ]

Ricci_MP

CsI4

14.5441

mp-30993

0

2664829894018321.0

data_[La2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1660] _cell_length_b [4.1660] _cell_length_c [9.7488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaIO] _chemical_formula_sum '[La2 I2 O2]' _cell_volume [169.1927] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.8780 1 I I1 2 0.0000 0.5000 0.3181 1 O O2 2 0.0000 0.0000 0.0000 1 ]

Ricci_MP

LaIO

15.4257

mp-6368

1

606260457164994.6

data_[Cs4S4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.2360] _cell_length_b [6.7815] _cell_length_c [8.1510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsSO2F] _chemical_formula_sum '[Cs4 S4 O8 F4]' _cell_volume [455.2467] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1450 0.7500 0.6164 1 S S1 4 0.0660 0.7500 0.1372 1 O O2 8 0.0965 0.5693 0.2345 1 F F3 4 0.2454 0.7500 0.0095 1 ]

Ricci_MP

CsSO2F

14.7827

mp-568128

0

926132336358859.6

data_[Ga4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9269] _cell_length_b [3.9269] _cell_length_c [16.9846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [GaSe] _chemical_formula_sum '[Ga4 Se4]' _cell_volume [226.8182] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.3333 0.6667 0.5945 1 Se Se1 4 0.3333 0.6667 0.3319 1 ]

Ricci_MP

GaSe

14.9667

mp-626750

1

581225580087604.9

data_[Sr2H8O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.9372] _cell_length_b [5.6802] _cell_length_c [7.5765] _cell_angle_alpha [90.3201] _cell_angle_beta [92.4681] _cell_angle_gamma [93.9138] _symmetry_Int_Tables_number [1] _chemical_formula_structural [SrH4O3] _chemical_formula_sum '[Sr2 H8 O6]' _cell_volume [168.8836] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.9853 0.3637 0.2941 1 Sr Sr1 1 0.9941 0.6350 0.7756 1 H H2 1 0.2002 0.1074 0.6565 1 H H3 1 0.3114 0.9628 0.1493 1 H H4 1 0.4542 0.2718 0.0211 1 H H5 1 0.4816 0.4016 0.5542 1 H H6 1 0.4915 0.8163 0.5759 1 H H7 1 0.6035 0.5498 0.0234 1 H H8 1 0.7770 0.8520 0.1371 1 H H9 1 0.7864 0.0989 0.6561 1 O O10 1 0.0010 0.2096 0.6311 1 O O11 1 0.4549 0.1085 0.1774 1 O O12 1 0.4661 0.4265 0.9439 1 O O13 1 0.4923 0.9139 0.6857 1 O O14 1 0.5194 0.5322 0.4734 1 O O15 1 0.9117 0.7213 0.1013 1 ]

Ricci_MP

SrH4O3

14.7643

mp-754578

1

500000673651422.0

data_[Tm4Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5707] _cell_length_b [7.5997] _cell_length_c [5.2409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TmGaO3] _chemical_formula_sum '[Tm4 Ga4 O12]' _cell_volume [221.8766] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0714 0.7500 0.0218 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1943 0.0615 0.8084 1 O O3 4 0.0456 0.2500 0.3792 1 ]

Ricci_MP

TmGaO3

14.699