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mpdb-prop_clean

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6
norm_Bandgap
stringlengths
3
6
MP
Li2Sn3(P2O7)2
data_[Li2Sn3P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3181] _cell_length_b [7.5758] _cell_length_c [8.0222] _cell_angle_alpha [103.5095] _cell_angle_beta [97.9292] _cell_angle_gamma [113.5644] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Sn3(P2O7)2] _chemical_formula_sum '[Li2 Sn3 P4 O14]' _cell_volume [330.4956] _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 0.2848 0.9619 0.6952 1 Sn Sn1 2 0.3088 0.5253 0.2990 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 P P3 2 0.0909 0.2656 0.6654 1 P P4 2 0.3521 0.6938 0.9318 1 O O5 2 0.0652 0.0854 0.7295 1 O O6 2 0.1410 0.7624 0.4500 1 O O7 2 0.1610 0.4533 0.8503 1 O O8 2 0.2310 0.8146 0.8698 1 O O9 2 0.3025 0.3317 0.5786 1 O O10 2 0.4043 0.7383 0.1349 1 O O11 2 0.4248 0.2805 0.1372 1 ]
2.828
0.5343
MP
Na4Bi2C4SO16
data_[Na32Bi16C32S8O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F222] _cell_length_a [14.3919] _cell_length_b [14.7548] _cell_length_c [14.7899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [22] _chemical_formula_structural [Na4Bi2C4SO16] _chemical_formula_sum '[Na32 Bi16 C32 S8 O128]' _cell_volume [3140.6316] _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 0.2046 1 Na Na1 8 0.0000 0.2044 0.0000 1 Na Na2 8 0.0576 0.2500 0.2500 1 Na Na3 8 0.2033 0.0000 0.0000 1 Bi Bi4 16 0.1292 0.1228 0.6221 1 C C5 16 0.0954 0.0963 0.4047 1 C C6 16 0.1465 0.1522 0.8469 1 S S7 4 0.0000 0.0000 0.0000 1 S S8 4 0.2500 0.2500 0.2500 1 O O9 16 0.0338 0.1021 0.3399 1 O O10 16 0.0597 0.0586 0.0586 1 O O11 16 0.0871 0.2188 0.8544 1 O O12 16 0.0948 0.1557 0.4691 1 O O13 16 0.1391 0.0947 0.7814 1 O O14 16 0.1552 0.0305 0.4061 1 O O15 16 0.1885 0.1920 0.1918 1 O O16 16 0.2115 0.1431 0.9072 1 ]
0.349
0.1609
MP
NaSbN2
data_[Na16Sb16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.6833] _cell_length_b [11.4626] _cell_length_c [15.7687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [NaSbN2] _chemical_formula_sum '[Na16 Sb16 N32]' _cell_volume [1027.2521] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2251 0.5001 0.4431 1 Na Na1 8 0.2290 0.7209 0.8126 1 Sb Sb2 8 0.2156 0.5168 0.1888 1 Sb Sb3 8 0.2390 0.7320 0.5651 1 N N4 8 0.0186 0.1662 0.0091 1 N N5 8 0.0584 0.0245 0.7994 1 N N6 8 0.0868 0.0864 0.5965 1 N N7 8 0.1153 0.6836 0.1683 1 ]
1.155
0.3417
MP
YZr3F15
data_[Y4Zr12F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.2167] _cell_length_b [8.2226] _cell_length_c [16.4375] _cell_angle_alpha [100.2288] _cell_angle_beta [100.2003] _cell_angle_gamma [100.1887] _symmetry_Int_Tables_number [2] _chemical_formula_structural [YZr3F15] _chemical_formula_sum '[Y4 Zr12 F60]' _cell_volume [1050.4547] _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 [ Y Y0 2 0.2493 0.6779 0.4112 1 Y Y1 2 0.3233 0.1773 0.8745 1 Zr Zr2 2 0.1760 0.7503 0.1608 1 Zr Zr3 2 0.1767 0.7488 0.6623 1 Zr Zr4 2 0.2484 0.6767 0.9124 1 Zr Zr5 2 0.2501 0.2494 0.6240 1 Zr Zr6 2 0.2512 0.2504 0.1253 1 Zr Zr7 2 0.3234 0.1774 0.3744 1 F F8 2 0.0042 0.7816 0.3892 1 F F9 2 0.0061 0.7741 0.8874 1 F F10 2 0.0267 0.4547 0.3684 1 F F11 2 0.0353 0.4661 0.8791 1 F F12 2 0.0385 0.1530 0.8401 1 F F13 2 0.0538 0.1528 0.3427 1 F F14 2 0.1504 0.6851 0.0265 1 F F15 2 0.1505 0.6861 0.5329 1 F F16 2 0.1777 0.6546 0.2679 1 F F17 2 0.1873 0.6516 0.7787 1 F F18 2 0.2184 0.2220 0.9987 1 F F19 2 0.2213 0.2252 0.4955 1 F F20 2 0.2232 0.9937 0.1112 1 F F21 2 0.2234 0.9926 0.6114 1 F F22 2 0.2448 0.9539 0.7632 1 F F23 2 0.2520 0.9673 0.2679 1 F F24 2 0.2758 0.2755 0.2539 1 F F25 2 0.2760 0.2802 0.7511 1 F F26 2 0.2764 0.5060 0.1367 1 F F27 2 0.2780 0.5084 0.6400 1 F F28 2 0.3130 0.9352 0.9239 1 F F29 2 0.3182 0.9610 0.4226 1 F F30 2 0.3452 0.4603 0.9086 1 F F31 2 0.3481 0.4362 0.4067 1 F F32 2 0.4345 0.8160 0.1751 1 F F33 2 0.4473 0.8136 0.6742 1 F F34 2 0.4548 0.7471 0.0141 1 F F35 2 0.4715 0.7528 0.5226 1 F F36 2 0.4939 0.7236 0.8599 1 F F37 2 0.4953 0.7236 0.3598 1 ]
5.53
0.6985
MP
Dy2VO5
data_[Dy8V4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3880] _cell_length_b [7.0605] _cell_length_c [6.7997] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8058] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Dy2VO5] _chemical_formula_sum '[Dy8 V4 O20]' _cell_volume [442.7161] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1501 0.6426 0.9887 1 Dy Dy1 4 0.4705 0.6205 0.7647 1 V V2 4 0.1962 0.0988 0.9886 1 O O3 4 0.1011 0.1838 0.5050 1 O O4 4 0.1249 0.5755 0.3085 1 O O5 4 0.2213 0.5807 0.6937 1 O O6 4 0.3925 0.6161 0.0756 1 O O7 4 0.3960 0.1416 0.0266 1 ]
1.747
0.4257
MP
LiMoP2O7
data_[Li2Mo2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5617] _cell_length_b [6.5833] _cell_length_c [6.9666] _cell_angle_alpha [84.0383] _cell_angle_beta [67.0295] _cell_angle_gamma [82.2247] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LiMoP2O7] _chemical_formula_sum '[Li2 Mo2 P4 O14]' _cell_volume [274.1008] _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 0.3010 0.9892 0.1703 1 Mo Mo1 2 0.0946 0.6512 0.7763 1 P P2 2 0.2193 0.1358 0.7640 1 P P3 2 0.3499 0.3885 0.3513 1 O O4 2 0.0589 0.3258 0.8768 1 O O5 2 0.0726 0.9834 0.7399 1 O O6 2 0.2237 0.2908 0.2464 1 O O7 2 0.2291 0.5891 0.4532 1 O O8 2 0.3686 0.2220 0.5356 1 O O9 2 0.3774 0.0473 0.8666 1 O O10 2 0.4110 0.5936 0.7963 1 ]
3.722
0.6001
MP
Cs8In2O7
data_[Cs16In4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5668] _cell_length_b [19.1480] _cell_length_c [7.4283] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8990] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs8In2O7] _chemical_formula_sum '[Cs16 In4 O14]' _cell_volume [942.2563] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2145 0.1920 0.4496 1 Cs Cs1 4 0.2315 0.5046 0.9623 1 Cs Cs2 4 0.2341 0.7064 0.9554 1 Cs Cs3 4 0.3578 0.0847 0.0053 1 In In4 4 0.1469 0.5980 0.5018 1 O O5 4 0.0423 0.1779 0.9891 1 O O6 4 0.1549 0.6064 0.2232 1 O O7 4 0.4292 0.5982 0.7680 1 O O8 2 0.0000 0.0000 0.0000 1 ]
1.854
0.4385
MP
RbDy(MoO4)2
data_[Rb4Dy4Mo8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.1420] _cell_length_b [18.8507] _cell_length_c [8.1778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [RbDy(MoO4)2] _chemical_formula_sum '[Rb4 Dy4 Mo8 O32]' _cell_volume [792.6852] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2303 0.7500 1 Dy Dy1 4 0.0000 0.0063 0.2500 1 Mo Mo2 8 0.0226 0.4006 0.0157 1 O O3 8 0.0983 0.3139 0.4744 1 O O4 8 0.2322 0.4026 0.8390 1 O O5 8 0.2422 0.4103 0.1892 1 O O6 8 0.2467 0.0354 0.0046 1 ]
3.607
0.5925
MP
Mg2MnSbO6
data_[Mg4Mn2Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.3131] _cell_length_b [7.5564] _cell_length_c [5.4074] _cell_angle_alpha [90.0000] _cell_angle_beta [94.6542] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Mg2MnSbO6] _chemical_formula_sum '[Mg4 Mn2 Sb2 O12]' _cell_volume [216.3809] _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 [ Mg Mg0 2 0.0279 0.2500 0.0698 1 Mg Mg1 2 0.4672 0.7500 0.4731 1 Mn Mn2 2 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.5000 0.0000 0.0000 1 O O4 4 0.1695 0.0645 0.8206 1 O O5 4 0.3419 0.0713 0.3015 1 O O6 2 0.1094 0.7500 0.5746 1 O O7 2 0.3646 0.7500 0.0816 1 ]
1.418
0.3821
MP
V5CuO12
data_[V20Cu4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.0757] _cell_length_b [9.0450] _cell_length_c [11.8431] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9531] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [V5CuO12] _chemical_formula_sum '[V20 Cu4 O48]' _cell_volume [1014.5230] _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 0.1985 0.5891 0.4931 1 V V1 4 0.1988 0.5902 0.9929 1 V V2 4 0.2056 0.4084 0.7496 1 V V3 4 0.2075 0.4099 0.2504 1 V V4 2 0.0000 0.9186 0.5000 1 V V5 2 0.0000 0.9201 0.0000 1 Cu Cu6 4 0.0030 0.0946 0.2530 1 O O7 4 0.1095 0.9255 0.6816 1 O O8 4 0.1123 0.9269 0.1866 1 O O9 4 0.1200 0.0800 0.9629 1 O O10 4 0.1206 0.0812 0.4598 1 O O11 4 0.1317 0.5063 0.3476 1 O O12 4 0.1318 0.5062 0.8486 1 O O13 4 0.1360 0.7673 0.9834 1 O O14 4 0.1384 0.7665 0.4842 1 O O15 4 0.1456 0.4850 0.5989 1 O O16 4 0.1481 0.4860 0.0990 1 O O17 4 0.1528 0.2321 0.7447 1 O O18 4 0.1544 0.2342 0.2430 1 ]
0.496
0.204
MP
Mn2NbFeO6
data_[Mn6Nb3Fe3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.3452] _cell_length_b [5.3452] _cell_length_c [14.0796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Mn2NbFeO6] _chemical_formula_sum '[Mn6 Nb3 Fe3 O18]' _cell_volume [348.3756] _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 [ Mn Mn0 3 0.0000 0.0000 0.5048 1 Mn Mn1 3 0.0000 0.0000 0.9979 1 Nb Nb2 3 0.0000 0.0000 0.7811 1 Fe Fe3 3 0.0000 0.0000 0.2804 1 O O4 9 0.0090 0.3867 0.0464 1 O O5 9 0.0161 0.6248 0.5462 1 ]
1.506
0.3945
MP
KVN2
data_[K16V16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.7150] _cell_length_b [11.4909] _cell_length_c [16.0234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [KVN2] _chemical_formula_sum '[K16 V16 N32]' _cell_volume [1052.2594] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1901 0.7423 0.8121 1 K K1 8 0.2449 0.0010 0.4369 1 V V2 8 0.2119 0.7386 0.5617 1 V V3 8 0.2392 0.0076 0.1875 1 N N4 8 0.0536 0.0111 0.7719 1 N N5 8 0.0863 0.2302 0.9774 1 N N6 8 0.2075 0.1000 0.6070 1 N N7 8 0.2309 0.6512 0.1425 1 ]
0.873
0.2908
MP
Cu2GeS3
data_[Cu8Ge4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [6.4766] _cell_length_b [11.2974] _cell_length_c [6.5153] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1540] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Cu2GeS3] _chemical_formula_sum '[Cu8 Ge4 S12]' _cell_volume [450.3246] _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 [ Cu Cu0 4 0.3788 0.7518 0.6402 1 Cu Cu1 4 0.3853 0.4154 0.6401 1 Ge Ge2 4 0.3640 0.0875 0.6208 1 S S3 4 0.0027 0.2520 0.0122 1 S S4 4 0.0052 0.4167 0.5076 1 S S5 4 0.4980 0.4154 0.0141 1 ]
0.111
0.0697
MP
TcBr4
data_[Tc8Br32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.4827] _cell_length_b [13.6498] _cell_length_c [15.9960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [TcBr4] _chemical_formula_sum '[Tc8 Br32]' _cell_volume [1415.4457] _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 [ Tc Tc0 8 0.0980 0.1294 0.1830 1 Br Br1 8 0.0413 0.7413 0.4200 1 Br Br2 8 0.0762 0.7336 0.1962 1 Br Br3 8 0.2287 0.5253 0.3044 1 Br Br4 8 0.2394 0.0177 0.0802 1 ]
0.676
0.2488
MP
CsBeAsO4
data_[Cs4Be4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [9.5520] _cell_length_b [8.9836] _cell_length_c [5.2342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [CsBeAsO4] _chemical_formula_sum '[Cs4 Be4 As4 O16]' _cell_volume [449.1568] _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 0.0070 0.1818 0.4987 1 Be Be1 4 0.1692 0.4037 0.9984 1 As As2 4 0.1738 0.5856 0.5001 1 O O3 4 0.0003 0.3723 0.0167 1 O O4 4 0.2214 0.4450 0.7069 1 O O5 4 0.2230 0.5362 0.1955 1 O O6 4 0.2393 0.2436 0.0897 1 ]
3.881
0.6103
MP
Rb9Fe2Se7
data_[Rb36Fe8Se28] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [13.7682] _cell_length_b [13.7682] _cell_length_c [13.7682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Rb9Fe2Se7] _chemical_formula_sum '[Rb36 Fe8 Se28]' _cell_volume [2609.9220] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 12 0.0009 0.3005 0.8320 1 Rb Rb1 12 0.0433 0.7930 0.1785 1 Rb Rb2 4 0.0568 0.0568 0.0568 1 Rb Rb3 4 0.0824 0.5824 0.9176 1 Rb Rb4 4 0.2383 0.2383 0.2383 1 Fe Fe5 4 0.0716 0.9284 0.4284 1 Fe Fe6 4 0.0998 0.4002 0.5998 1 Se Se7 12 0.0552 0.3117 0.0767 1 Se Se8 12 0.0645 0.8341 0.9140 1 Se Se9 4 0.2044 0.2956 0.7044 1 ]
0.217
0.1148
MP
Tm2Ti2O7
data_[Tm16Ti16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.0846] _cell_length_b [10.0846] _cell_length_c [10.0846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Tm2Ti2O7] _chemical_formula_sum '[Tm16 Ti16 O56]' _cell_volume [1025.5892] _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 [ Tm Tm0 16 0.1250 0.1250 0.6250 1 Ti Ti1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2075 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.625
0.5169
MP
Rb2YGa(SiO3)4
data_[Rb16Y8Ga8Si32O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [27.2681] _cell_length_b [7.3634] _cell_length_c [15.0458] _cell_angle_alpha [90.0000] _cell_angle_beta [123.2520] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb2YGa(SiO3)4] _chemical_formula_sum '[Rb16 Y8 Ga8 Si32 O96]' _cell_volume [2526.3454] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0344 0.2636 0.4515 1 Rb Rb1 8 0.1913 0.4955 0.9658 1 Y Y2 8 0.2314 0.2824 0.7499 1 Ga Ga3 8 0.0697 0.2986 0.7257 1 Si Si4 8 0.0624 0.2274 0.9226 1 Si Si5 8 0.1198 0.6395 0.6612 1 Si Si6 8 0.1632 0.9763 0.7967 1 Si Si7 8 0.1687 0.9722 0.0107 1 O O8 8 0.0053 0.1709 0.6211 1 O O9 8 0.0677 0.3610 0.8419 1 O O10 8 0.0726 0.4902 0.1652 1 O O11 8 0.0916 0.3448 0.0326 1 O O12 8 0.0982 0.0367 0.9435 1 O O13 8 0.1135 0.1584 0.2033 1 O O14 8 0.1412 0.1888 0.7713 1 O O15 8 0.1741 0.2064 0.5779 1 O O16 8 0.1778 0.0929 0.4131 1 O O17 8 0.1875 0.4263 0.2258 1 O O18 8 0.2127 0.1380 0.0769 1 O O19 8 0.2227 0.0188 0.2969 1 ]
4.169
0.6279
MP
Ce4Al2O9
data_[Ce16Al8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8237] _cell_length_b [10.9799] _cell_length_c [11.4715] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4531] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ce4Al2O9] _chemical_formula_sum '[Ce16 Al8 O36]' _cell_volume [929.1943] _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 [ Ce Ce0 4 0.0261 0.0864 0.8083 1 Ce Ce1 4 0.1631 0.6246 0.0836 1 Ce Ce2 4 0.3340 0.1260 0.4286 1 Ce Ce3 4 0.4749 0.5983 0.7099 1 Al Al4 4 0.2236 0.1912 0.1288 1 Al Al5 4 0.3486 0.6886 0.3805 1 O O6 4 0.0755 0.5034 0.8941 1 O O7 4 0.0799 0.2353 0.9809 1 O O8 4 0.2156 0.0362 0.1670 1 O O9 4 0.2171 0.7213 0.7530 1 O O10 4 0.2307 0.2233 0.7624 1 O O11 4 0.2975 0.5366 0.3285 1 O O12 4 0.3596 0.7288 0.5319 1 O O13 4 0.4323 0.5057 0.1035 1 O O14 4 0.4341 0.2383 0.1169 1 ]
0.014
0.0138
MP
Ca3In2(GeO4)3
data_[Ca24In16Ge24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.7560] _cell_length_b [12.7560] _cell_length_c [12.7560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ca3In2(GeO4)3] _chemical_formula_sum '[Ca24 In16 Ge24 O96]' _cell_volume [2075.5974] _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 [ Ca Ca0 24 0.0000 0.2500 0.1250 1 In In1 16 0.0000 0.0000 0.0000 1 Ge Ge2 24 0.0000 0.2500 0.3750 1 O O3 96 0.0340 0.0544 0.6581 1 ]
2.672
0.521
MP
Pr4CdNi
data_[Pr64Cd16Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [14.0994] _cell_length_b [14.0994] _cell_length_c [14.0994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Pr4CdNi] _chemical_formula_sum '[Pr64 Cd16 Ni16]' _cell_volume [2802.8488] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 24 0.0000 0.0000 0.3134 1 Pr Pr1 24 0.0590 0.2500 0.2500 1 Pr Pr2 16 0.0973 0.4027 0.5973 1 Cd Cd3 16 0.1697 0.1697 0.6697 1 Ni Ni4 16 0.1087 0.1087 0.1087 1 ]
0.017
0.0161
MP
LiTiFeO4
data_[Li4Ti4Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.9680] _cell_length_b [5.9907] _cell_length_c [8.4885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LiTiFeO4] _chemical_formula_sum '[Li4 Ti4 Fe4 O16]' _cell_volume [303.4871] _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 Ti Ti1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 O O3 8 0.0000 0.0327 0.7554 1 O O4 8 0.2338 0.2500 0.9819 1 ]
1.663
0.4152
MP
Li2P(HO)6
data_[Li32P16H96O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [12.8235] _cell_length_b [12.8235] _cell_length_c [12.8235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Li2P(HO)6] _chemical_formula_sum '[Li32 P16 H96 O96]' _cell_volume [2108.7091] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 24 0.0000 0.2500 0.4005 1 Li Li1 8 0.2500 0.2500 0.2500 1 P P2 16 0.0503 0.4497 0.5503 1 H H3 48 0.0590 0.1520 0.2421 1 H H4 48 0.1180 0.1599 0.6230 1 O O5 48 0.0140 0.0783 0.6485 1 O O6 48 0.1001 0.1813 0.3011 1 ]
5.652
0.704
MP
Sb2H18C3(IN)9
data_[Sb8H72C12I36N36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.4268] _cell_length_b [13.8510] _cell_length_c [21.7024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sb2H18C3(IN)9] _chemical_formula_sum '[Sb8 H72 C12 I36 N36]' _cell_volume [3434.8996] _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 [ Sb Sb0 8 0.0000 0.2664 0.6527 1 H H1 16 0.0765 0.2055 0.0589 1 H H2 16 0.1041 0.4388 0.1246 1 H H3 16 0.1786 0.3383 0.0964 1 H H4 8 0.0769 0.2773 0.2500 1 H H5 8 0.1053 0.0224 0.2500 1 H H6 8 0.1786 0.1327 0.2500 1 C C7 8 0.0000 0.3267 0.0950 1 C C8 4 0.0000 0.1434 0.2500 1 I I9 16 0.1862 0.3573 0.5805 1 I I10 8 0.0000 0.0906 0.5818 1 I I11 8 0.1850 0.1751 0.7500 1 I I12 4 0.0000 0.4498 0.7500 1 N N13 16 0.1016 0.3702 0.1080 1 N N14 8 0.0000 0.2388 0.0698 1 N N15 8 0.1017 0.0958 0.2500 1 N N16 4 0.0000 0.2400 0.2500 1 ]
2.399
0.4961
MP
Y2ZnOs
data_[Y4Zn2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.3729] _cell_length_b [12.6733] _cell_length_c [18.3869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y2ZnOs] _chemical_formula_sum '[Y4 Zn2 Os2]' _cell_volume [2650.1258] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2104 0.5000 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Os Os2 2 0.0000 0.5000 0.5000 1 ]
0.128
0.0776
MP
CeP4H50C12Cl3O11
data_[Ce2P8H100C24Cl6O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.6306] _cell_length_b [11.3235] _cell_length_c [16.1473] _cell_angle_alpha [70.8302] _cell_angle_beta [82.5877] _cell_angle_gamma [74.6637] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CeP4H50C12Cl3O11] _chemical_formula_sum '[Ce2 P8 H100 C24 Cl6 O22]' _cell_volume [1768.6887] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.1743 0.4475 0.2378 1 P P1 2 0.0254 0.2180 0.7791 1 P P2 2 0.1363 0.2808 0.0802 1 P P3 2 0.2191 0.1301 0.4282 1 P P4 2 0.4576 0.5329 0.3074 1 H H5 2 0.0003 0.7915 0.9908 1 H H6 2 0.0004 0.4746 0.4137 1 H H7 2 0.0089 0.8664 0.5529 1 H H8 2 0.0294 0.2386 0.4962 1 H H9 2 0.0375 0.9288 0.0870 1 H H10 2 0.0380 0.9037 0.2971 1 H H11 2 0.0409 0.6205 0.0160 1 H H12 2 0.0714 0.0673 0.5499 1 H H13 2 0.0889 0.9922 0.8498 1 H H14 2 0.0893 0.7196 0.9104 1 H H15 2 0.0928 0.6730 0.7248 1 H H16 2 0.0992 0.7329 0.3476 1 H H17 2 0.1060 0.1118 0.2101 1 H H18 2 0.1112 0.5830 0.6658 1 H H19 2 0.1300 0.0787 0.9127 1 H H20 2 0.1357 0.4944 0.4310 1 H H21 2 0.1705 0.3019 0.6599 1 H H22 2 0.1764 0.8147 0.2480 1 H H23 2 0.1997 0.0502 0.1253 1 H H24 2 0.2042 0.9516 0.3833 1 H H25 2 0.2093 0.1278 0.6995 1 H H26 2 0.2256 0.3818 0.9387 1 H H27 2 0.2528 0.2160 0.7605 1 H H28 2 0.2681 0.8995 0.4901 1 H H29 2 0.2684 0.2098 0.9655 1 H H30 2 0.2752 0.1160 0.1872 1 H H31 2 0.2867 0.5831 0.0374 1 H H32 2 0.3002 0.6670 0.0931 1 H H33 2 0.3015 0.2351 0.5098 1 H H34 2 0.3050 0.7500 0.8468 1 H H35 2 0.3328 0.0644 0.5616 1 H H36 2 0.3353 0.4470 0.7655 1 H H37 2 0.3517 0.2866 0.0141 1 H H38 2 0.3543 0.7645 0.9303 1 H H39 2 0.3696 0.9528 0.3934 1 H H40 2 0.3779 0.6097 0.5937 1 H H41 2 0.3799 0.9169 0.7251 1 H H42 2 0.3894 0.6483 0.4121 1 H H43 2 0.4163 0.7535 0.3041 1 H H44 2 0.4176 0.5244 0.8147 1 H H45 2 0.4194 0.9815 0.9207 1 H H46 2 0.4292 0.1295 0.4661 1 H H47 2 0.4326 0.2173 0.2381 1 H H48 2 0.4468 0.3464 0.6317 1 H H49 2 0.4570 0.6953 0.6389 1 H H50 2 0.4590 0.9750 0.7723 1 H H51 2 0.4603 0.3718 0.4462 1 H H52 2 0.4671 0.3277 0.1582 1 H H53 2 0.4688 0.3535 0.8357 1 H H54 2 0.4761 0.9374 0.1130 1 C C55 2 0.0131 0.7120 0.9635 1 C C56 2 0.0542 0.0766 0.8734 1 C C57 2 0.0624 0.1436 0.4863 1 C C58 2 0.0828 0.8110 0.2853 1 C C59 2 0.1793 0.2165 0.7183 1 C C60 2 0.1841 0.1239 0.1586 1 C C61 2 0.2573 0.2910 0.9911 1 C C62 2 0.2702 0.9674 0.4234 1 C C63 2 0.3314 0.1409 0.4984 1 C C64 2 0.4300 0.4460 0.7865 1 C C65 2 0.4537 0.6599 0.3524 1 C C66 2 0.4720 0.6152 0.6118 1 Cl Cl67 2 0.1918 0.5290 0.5444 1 Cl Cl68 2 0.1935 0.8449 0.7269 1 Cl Cl69 2 0.3372 0.8651 0.0414 1 O O70 2 0.0300 0.6585 0.1966 1 O O71 2 0.0642 0.6003 0.7192 1 O O72 2 0.0910 0.4752 0.3885 1 O O73 2 0.1191 0.3895 0.1203 1 O O74 2 0.2174 0.2284 0.3376 1 O O75 2 0.2878 0.5812 0.0982 1 O O76 2 0.3212 0.5361 0.2856 1 O O77 2 0.3611 0.7028 0.8978 1 O O78 2 0.3966 0.3084 0.2029 1 O O79 2 0.4569 0.0347 0.8663 1 O O80 2 0.4642 0.9393 0.7230 1 ]
0.208
0.1113
MP
V2NO5
data_[V8N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6616] _cell_length_b [3.6649] _cell_length_c [11.6552] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9885] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V2NO5] _chemical_formula_sum '[V8 N4 O20]' _cell_volume [497.8289] _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 0.0700 0.0000 0.6580 1 V V1 4 0.2209 0.0000 0.3390 1 N N2 4 0.0447 0.5000 0.0185 1 O O3 4 0.0611 0.0000 0.7944 1 O O4 4 0.0778 0.0000 0.3989 1 O O5 4 0.1076 0.5000 0.6280 1 O O6 4 0.2027 0.0000 0.2027 1 O O7 4 0.2414 0.0000 0.6255 1 ]
2.379
0.4942
MP
CsMg30SbO32
data_[Cs1Mg30Sb1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.7278] _cell_length_b [8.7278] _cell_length_c [8.7202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsMg30SbO32] _chemical_formula_sum '[Cs1 Mg30 Sb1 O32]' _cell_volume [664.2573] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Mg Mg1 8 0.0000 0.2535 0.2551 1 Mg Mg2 8 0.2431 0.5000 0.2562 1 Mg Mg3 4 0.2475 0.2475 0.0000 1 Mg Mg4 4 0.2489 0.2489 0.5000 1 Mg Mg5 2 0.0000 0.5000 0.0000 1 Mg Mg6 2 0.0000 0.5000 0.5000 1 Mg Mg7 1 0.0000 0.0000 0.5000 1 Mg Mg8 1 0.5000 0.5000 0.5000 1 Sb Sb9 1 0.5000 0.5000 0.0000 1 O O10 8 0.2506 0.2506 0.2486 1 O O11 4 0.0000 0.2574 0.5000 1 O O12 4 0.0000 0.2844 0.0000 1 O O13 4 0.0000 0.5000 0.2587 1 O O14 4 0.2434 0.5000 0.0000 1 O O15 4 0.2507 0.5000 0.5000 1 O O16 2 0.0000 0.0000 0.2851 1 O O17 2 0.5000 0.5000 0.2627 1 ]
2.389
0.4951
MP
Li2Fe(SiO3)2
data_[Li8Fe4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.8989] _cell_length_b [9.6434] _cell_length_c [9.4081] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2Fe(SiO3)2] _chemical_formula_sum '[Li8 Fe4 Si8 O24]' _cell_volume [534.9531] _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 0.0661 0.3298 0.3817 1 Fe Fe1 4 0.0000 0.2605 0.7500 1 Si Si2 8 0.1669 0.0273 0.3678 1 O O3 8 0.1362 0.3617 0.5863 1 O O4 8 0.2415 0.3823 0.1988 1 O O5 4 0.0000 0.0000 0.0000 1 O O6 4 0.0000 0.1120 0.2500 1 ]
3.222
0.5653
MP
Na2Si2O5
data_[Na16Si16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [12.3960] _cell_length_b [12.3960] _cell_length_c [7.1767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [Na2Si2O5] _chemical_formula_sum '[Na16 Si16 O40]' _cell_volume [1102.7758] _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 16 0.0799 0.1317 0.6630 1 Si Si1 16 0.1178 0.2076 0.1935 1 O O2 16 0.1142 0.3822 0.5971 1 O O3 16 0.1762 0.1771 0.9940 1 O O4 8 0.0000 0.2500 0.1250 1 ]
3.888
0.6108
MP
KGaGeO4
data_[K24Ga24Ge24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [18.9034] _cell_length_b [18.9034] _cell_length_c [8.7891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [173] _chemical_formula_structural [KGaGeO4] _chemical_formula_sum '[K24 Ga24 Ge24 O96]' _cell_volume [2719.9222] _cell_formula_units_Z [24] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0040 0.5296 0.0165 1 K K1 6 0.1337 0.8025 0.0195 1 K K2 6 0.1443 0.3305 0.5200 1 K K3 2 0.0000 0.0000 0.0067 1 K K4 2 0.3333 0.6667 0.0166 1 K K5 2 0.3333 0.6667 0.5237 1 Ga Ga6 6 0.0007 0.6698 0.7111 1 Ga Ga7 6 0.0067 0.1689 0.8371 1 Ga Ga8 6 0.1651 0.6528 0.3148 1 Ga Ga9 6 0.1755 0.4977 0.8143 1 Ge Ge10 6 0.0036 0.6674 0.3122 1 Ge Ge11 6 0.0073 0.1659 0.2203 1 Ge Ge12 6 0.1632 0.6564 0.6988 1 Ge Ge13 6 0.1751 0.4946 0.1977 1 O O14 6 0.0158 0.6803 0.5070 1 O O15 6 0.0216 0.2616 0.7332 1 O O16 6 0.0379 0.7758 0.7795 1 O O17 6 0.0494 0.1907 0.0342 1 O O18 6 0.0605 0.1259 0.7280 1 O O19 6 0.0676 0.4327 0.7505 1 O O20 6 0.0716 0.6375 0.7909 1 O O21 6 0.0889 0.1911 0.3490 1 O O22 6 0.1005 0.6927 0.2367 1 O O23 6 0.1043 0.3993 0.2828 1 O O24 6 0.1344 0.5606 0.1949 1 O O25 6 0.1439 0.6135 0.5133 1 O O26 6 0.1961 0.4757 0.0101 1 O O27 6 0.2075 0.6078 0.8030 1 O O28 6 0.2333 0.7626 0.6881 1 O O29 6 0.2687 0.5434 0.2982 1 ]
3.197
0.5634
MP
KNiCl3
data_[K6Ni6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [11.8998] _cell_length_b [11.8998] _cell_length_c [5.9764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [185] _chemical_formula_structural [KNiCl3] _chemical_formula_sum '[K6 Ni6 Cl18]' _cell_volume [732.9110] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.3347 0.8300 1 Ni Ni1 4 0.3333 0.6667 0.1308 1 Ni Ni2 2 0.0000 0.0000 0.0092 1 Cl Cl3 12 0.1754 0.5078 0.3830 1 Cl Cl4 6 0.0000 0.1585 0.2559 1 ]
0.702
0.2547
MP
CsPPbSe4
data_[Cs4P4Pb4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [18.8777] _cell_length_b [7.2213] _cell_length_c [6.7719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsPPbSe4] _chemical_formula_sum '[Cs4 P4 Pb4 Se16]' _cell_volume [923.1487] _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 0.2075 0.2500 0.5496 1 P P1 4 0.0946 0.7500 0.2820 1 Pb Pb2 4 0.0182 0.7500 0.7902 1 Se Se3 8 0.1166 0.5018 0.0973 1 Se Se4 4 0.0202 0.2500 0.6486 1 Se Se5 4 0.1584 0.7500 0.5556 1 ]
1.561
0.4019
MP
NaTiF4
data_[Na4Ti4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.0748] _cell_length_b [5.8346] _cell_length_c [11.1716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [NaTiF4] _chemical_formula_sum '[Na4 Ti4 F16]' _cell_volume [330.7877] _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 [ Na Na0 4 0.0000 0.5000 0.0000 1 Ti Ti1 4 0.0000 0.1566 0.7500 1 F F2 8 0.1688 0.1798 0.5974 1 F F3 8 0.2452 0.4143 0.8092 1 ]
0.201
0.1086
MP
YNb2NO5
data_[Y4Nb8N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2944] _cell_length_b [5.9435] _cell_length_c [15.0434] _cell_angle_alpha [89.6742] _cell_angle_beta [89.3038] _cell_angle_gamma [89.6657] _symmetry_Int_Tables_number [2] _chemical_formula_structural [YNb2NO5] _chemical_formula_sum '[Y4 Nb8 N4 O20]' _cell_volume [473.3275] _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 [ Y Y0 2 0.2502 0.2065 0.5030 1 Y Y1 2 0.2505 0.7018 0.0014 1 Nb Nb2 2 0.2163 0.6782 0.3340 1 Nb Nb3 2 0.2329 0.1851 0.1699 1 Nb Nb4 2 0.2523 0.6726 0.6624 1 Nb Nb5 2 0.2797 0.1872 0.8373 1 N N6 2 0.0345 0.4222 0.4021 1 N N7 2 0.3915 0.3878 0.9179 1 O O8 2 0.0378 0.9195 0.1015 1 O O9 2 0.0831 0.8583 0.7524 1 O O10 2 0.0963 0.3677 0.7434 1 O O11 2 0.1028 0.3851 0.0855 1 O O12 2 0.1036 0.8952 0.4161 1 O O13 2 0.3958 0.8687 0.2426 1 O O14 2 0.3989 0.8820 0.5809 1 O O15 2 0.4002 0.3726 0.2552 1 O O16 2 0.4632 0.9092 0.8993 1 O O17 2 0.4681 0.4074 0.6021 1 ]
2.526
0.5079