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c-bone
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ricci_pf_2

Dataset card Data Studio Files
xet
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1
Material ID
string
dope_type
string
pf_at_300K
string
pf_at_500K
string
pf_at_700K
string
pf_at_1000K
string
CIF
string
gap
string
Database
string
Reduced Formula
string
norm_pf_at_300K
string
norm_pf_at_500K
string
norm_pf_at_700K
string
norm_pf_at_1000K
string
mp-12876
0
63524778445973.12
127218713336909.02
188231835547136.38
177601786018401.66
data_[Th2P2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9629] _cell_length_b [3.9629] _cell_length_c [8.2183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ThPS] _chemical_formula_sum '[Th2 P2 S2]' _cell_volume [129.0678] _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 [ Th Th0 2 0.0000 0.5000 0.7326 1 P P1 2 0.0000 0.0000 0.0000 1 S S2 2 0.0000 0.5000 0.3671 1 ]
0.0
Ricci_MP
ThPS
13.8029
14.1046
14.2747
14.2494
mp-753903
0
718879522673112.4
860703156358803.0
830446598079665.0
221062925006522.9
data_[Bi4B4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3915] _cell_length_b [6.6024] _cell_length_c [7.4319] _cell_angle_alpha [79.5557] _cell_angle_beta [81.1711] _cell_angle_gamma [87.4141] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Bi2B2O7] _chemical_formula_sum '[Bi4 B4 O14]' _cell_volume [304.7188] _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 [ Bi Bi0 2 0.1767 0.2762 0.2752 1 Bi Bi1 2 0.4153 0.2465 0.7371 1 B B2 2 0.1040 0.7615 0.3327 1 B B3 2 0.3232 0.7836 0.7269 1 O O4 2 0.1046 0.2579 0.5818 1 O O5 2 0.1576 0.6652 0.7057 1 O O6 2 0.2158 0.6096 0.2531 1 O O7 2 0.2268 0.9340 0.3211 1 O O8 2 0.2842 0.3204 0.9982 1 O O9 2 0.3060 0.9361 0.8270 1 O O10 2 0.4856 0.2824 0.3700 1 ]
0.50580520318968
Ricci_MP
Bi2B2O7
14.8567
14.9349
14.9193
14.3445
mp-33880
1
107692162880109.2
301718551895014.4
571802078648085.8
1119069000046175.2
data_[Sr2Ga4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [8.4032] _cell_length_b [8.4032] _cell_length_c [6.7521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [97] _chemical_formula_structural [Sr(GaTe2)2] _chemical_formula_sum '[Sr2 Ga4 Te8]' _cell_volume [476.7905] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.0000 1 Te Te2 8 0.1745 0.3255 0.2500 1 ]
0.36630604383139
Ricci_MP
Sr(GaTe2)2
14.0322
14.4796
14.7572
15.0489
mp-763420
0
1392978521500.6042
8806582266509.166
11234038255681.498
12192428077534.006
data_[Ti6V9Cr3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6948] _cell_length_b [8.6948] _cell_length_c [20.3651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ti2V3Cr(PO4)6] _chemical_formula_sum '[Ti6 V9 Cr3 P18 O72]' _cell_volume [1333.3165] _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 [ Ti Ti0 3 0.0000 0.0000 0.0024 1 Ti Ti1 3 0.0000 0.0000 0.5007 1 V V2 3 0.0000 0.0000 0.1416 1 V V3 3 0.0000 0.0000 0.3574 1 V V4 3 0.0000 0.0000 0.6411 1 Cr Cr5 3 0.0000 0.0000 0.8581 1 P P6 9 0.0391 0.6686 0.9162 1 P P7 9 0.0414 0.3733 0.4170 1 O O8 9 0.0082 0.2025 0.8126 1 O O9 9 0.0096 0.8044 0.3116 1 O O10 9 0.0099 0.1789 0.4286 1 O O11 9 0.0104 0.8330 0.9278 1 O O12 9 0.1397 0.6773 0.8547 1 O O13 9 0.1411 0.4628 0.3551 1 O O14 9 0.1622 0.6743 0.2376 1 O O15 9 0.1632 0.4855 0.7384 1 ]
0.0
Ricci_MP
Ti2V3Cr(PO4)6
12.1439
12.9448
13.0505
13.0861
mp-570149
0
173744793938004.22
138892870186976.16
90793669796158.52
36751221299397.68
data_[Ca112Mn8Bi88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [17.2120] _cell_length_b [17.2120] _cell_length_c [22.5931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [142] _chemical_formula_structural [Ca14MnBi11] _chemical_formula_sum '[Ca112 Mn8 Bi88]' _cell_volume [6693.2872] _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 32 0.0225 0.1260 0.1273 1 Ca Ca1 32 0.0413 0.1760 0.7971 1 Ca Ca2 32 0.1596 0.1783 0.5327 1 Ca Ca3 16 0.1459 0.2500 0.3750 1 Mn Mn4 8 0.0000 0.0000 0.0000 1 Bi Bi5 32 0.0056 0.1400 0.4371 1 Bi Bi6 32 0.1305 0.2229 0.6723 1 Bi Bi7 16 0.1375 0.1375 0.2500 1 Bi Bi8 8 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Ca14MnBi11
14.2399
14.1427
13.9581
13.5653
mp-7928
1
2211883898049764.0
3087394477561175.5
3672967319676237.5
4238709373645781.5
data_[K4Pt2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6568] _cell_length_b [7.1518] _cell_length_c [9.5724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K2PtS2] _chemical_formula_sum '[K4 Pt2 S4]' _cell_volume [250.3455] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.1943 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.2852 0.5000 1 ]
1.2304987781492
Ricci_MP
K2PtS2
15.3448
15.4896
15.565
15.6272
mp-776456
1
7763239114200.284
82040813791328.5
209448491023729.75
366448085382819.75
data_[Ti12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6637] _cell_length_b [3.0037] _cell_length_c [13.3324] _cell_angle_alpha [90.0000] _cell_angle_beta [98.9621] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ti2O3] _chemical_formula_sum '[Ti12 O18]' _cell_volume [303.1543] _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 [ Ti Ti0 2 0.1341 0.7500 0.4358 1 Ti Ti1 2 0.1591 0.2500 0.2195 1 Ti Ti2 2 0.1798 0.7500 0.7248 1 Ti Ti3 2 0.1933 0.7500 0.0187 1 Ti Ti4 2 0.4572 0.2500 0.8825 1 Ti Ti5 2 0.4893 0.7500 0.3990 1 O O6 2 0.0077 0.7500 0.2660 1 O O7 2 0.0500 0.2500 0.0759 1 O O8 2 0.0531 0.7500 0.5781 1 O O9 2 0.2698 0.7500 0.8749 1 O O10 2 0.2855 0.2500 0.3673 1 O O11 2 0.3101 0.7500 0.1758 1 O O12 2 0.3603 0.2500 0.7154 1 O O13 2 0.3680 0.7500 0.5283 1 O O14 2 0.3852 0.2500 0.0332 1 ]
0.0
Ricci_MP
Ti2O3
12.89
13.914
14.3211
14.564
mp-862754
1
1316129325021317.2
1408122284969245.8
1417076297671139.8
1405164970861275.2
data_[Pr4B4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.6760] _cell_length_b [6.0327] _cell_length_c [8.9960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [PrBS3] _chemical_formula_sum '[Pr4 B4 S12]' _cell_volume [416.5778] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1140 0.9292 0.0668 1 B B1 4 0.1462 0.4038 0.8956 1 S S2 4 0.0020 0.4043 0.0539 1 S S3 4 0.1731 0.1654 0.7734 1 S S4 4 0.2043 0.1341 0.3644 1 ]
2.416996854352187
Ricci_MP
PrBS3
15.1193
15.1486
15.1514
15.1477
mp-756850
0
490547797097762.3
997388051914553.0
1304814048403882.2
1410653085053933.0
data_[Lu12Al12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.2367] _cell_length_b [6.4588] _cell_length_c [10.2461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LuAlO3] _chemical_formula_sum '[Lu12 Al12 O36]' _cell_volume [743.6162] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 8 0.1686 0.0000 0.0000 1 Lu Lu1 4 0.0000 0.5000 0.0000 1 Al Al2 8 0.1390 0.3047 0.2500 1 Al Al3 4 0.0000 0.1183 0.7500 1 O O4 16 0.1771 0.3435 0.0860 1 O O5 8 0.0000 0.1855 0.5810 1 O O6 8 0.1349 0.0277 0.2500 1 O O7 4 0.0000 0.4420 0.2500 1 ]
3.71250352278752
Ricci_MP
LuAlO3
14.6907
14.9989
15.1155
15.1494
mp-25717
1
69380823012154.46
45467246030544.55
32612110252781.99
22625565722216.355
data_[Rb4Ni2H16C4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3426] _cell_length_b [6.5940] _cell_length_c [12.3642] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6909] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2NiH8(CO5)2] _chemical_formula_sum '[Rb4 Ni2 H16 C4 O20]' _cell_volume [552.3056] _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 0.2659 0.1765 0.3215 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 H H2 4 0.1508 0.6574 0.3607 1 H H3 4 0.1834 0.7177 0.9835 1 H H4 4 0.3478 0.1371 0.5951 1 H H5 4 0.4954 0.1750 0.1273 1 C C6 4 0.2184 0.6864 0.1721 1 O O7 4 0.0836 0.7049 0.4136 1 O O8 4 0.0897 0.6665 0.6421 1 O O9 4 0.2627 0.6033 0.2738 1 O O10 4 0.3021 0.6255 0.1029 1 O O11 4 0.3641 0.2216 0.0727 1 ]
2.9508024657784
Ricci_MP
Rb2NiH8(CO5)2
13.8412
13.6577
13.5134
13.3546
mp-978273
0
52028720838238.41
14880819958628.443
14958876448327.412
29655803102701.23
data_[Mg3Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4554] _cell_length_b [4.4554] _cell_length_c [4.4554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mg3Cd] _chemical_formula_sum '[Mg3 Cd1]' _cell_volume [88.4433] _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 [ Mg Mg0 3 0.0000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Mg3Cd
13.7162
13.1726
13.1749
13.4721
mp-776864
1
441134633760307.25
594436864281882.5
700473589112828.2
651595230170941.6
data_[V6Co2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.2762] _cell_length_b [3.7558] _cell_length_c [6.5628] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1348] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [V3CoO8] _chemical_formula_sum '[V6 Co2 O16]' _cell_volume [289.1639] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.1014 0.5000 0.7206 1 V V1 2 0.2032 0.5000 0.2979 1 V V2 2 0.4004 0.0000 0.2764 1 Co Co3 2 0.3026 0.0000 0.6980 1 O O4 2 0.0515 0.5000 0.3540 1 O O5 2 0.1257 0.0000 0.7132 1 O O6 2 0.1402 0.5000 0.0102 1 O O7 2 0.2437 0.5000 0.6213 1 O O8 2 0.2455 0.0000 0.3403 1 O O9 2 0.3643 0.0000 0.0113 1 O O10 2 0.3668 0.5000 0.3114 1 O O11 2 0.4546 0.0000 0.6453 1 ]
0.6328959715078101
Ricci_MP
V3CoO8
14.6446
14.7741
14.8454
14.814
mp-4356
1
206384247821949.1
518888023823181.25
902318524146735.6
1515960501529032.2
data_[Ca8Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.2175] _cell_length_b [7.2175] _cell_length_c [7.2175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [CaSiO3] _chemical_formula_sum '[Ca8 Si8 O24]' _cell_volume [375.9787] _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 6 0.0000 0.0000 0.5000 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Si Si2 8 0.2500 0.2500 0.2500 1 O O3 24 0.0000 0.2406 0.2591 1 ]
3.5314933973508005
Ricci_MP
CaSiO3
14.3147
14.7151
14.9554
15.1807
mp-759946
0
22610158981555.184
43220028909976.26
64198699286605.48
110220661829668.5
data_[Sc48O45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.3391] _cell_length_b [6.3391] _cell_length_c [31.1284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc16O15] _chemical_formula_sum '[Sc48 O45]' _cell_volume [1083.2975] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 18 0.0006 0.5003 0.1247 1 Sc Sc1 18 0.0032 0.5016 0.3753 1 Sc Sc2 6 0.0000 0.0000 0.1246 1 Sc Sc3 6 0.0000 0.0000 0.3748 1 O O4 18 0.0013 0.5007 0.2497 1 O O5 9 0.0000 0.5000 0.0000 1 O O6 9 0.0000 0.5000 0.5000 1 O O7 6 0.0000 0.0000 0.2496 1 O O8 3 -0.0000 -0.0000 0.5000 1 ]
0.0
Ricci_MP
Sc16O15
13.3543
13.6357
13.8075
14.0423
mp-705520
1
343571380465300.8
282907620371306.06
247890452380181.6
219633563943062.8
data_[Sn12H16N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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 [P2_1/c] _cell_length_a [7.9319] _cell_length_b [9.1831] _cell_length_c [16.3371] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3827] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sn3H4(NO5)2] _chemical_formula_sum '[Sn12 H16 N8 O40]' _cell_volume [1046.9364] _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 [ Sn Sn0 4 0.1740 0.7224 0.8878 1 Sn Sn1 4 0.2196 0.6967 0.6786 1 Sn Sn2 4 0.2459 0.2335 0.8390 1 H H3 4 0.0508 0.5619 0.2353 1 H H4 4 0.1245 0.0715 0.9405 1 H H5 4 0.1772 0.0886 0.6736 1 H H6 4 0.4271 0.5730 0.8481 1 N N7 4 0.2046 0.0900 0.5236 1 N N8 4 0.3860 0.0704 0.1117 1 O O9 4 0.0423 0.6698 0.2426 1 O O10 4 0.0494 0.1562 0.5003 1 O O11 4 0.0675 0.0974 0.8737 1 O O12 4 0.0977 0.1076 0.7044 1 O O13 4 0.2128 0.0239 0.0677 1 O O14 4 0.2576 0.0588 0.4633 1 O O15 4 0.2875 0.5938 0.8126 1 O O16 4 0.3103 0.0527 0.6081 1 O O17 4 0.4581 0.1354 0.0674 1 O O18 4 0.4817 0.0477 0.1984 1 ]
2.6561031785746003
Ricci_MP
Sn3H4(NO5)2
14.536
14.4516
14.3943
14.3417
mp-976590
0
3569489651466452.5
5255638834545348.0
5169336198923140.0
4194349639213356.0
data_[Ho4Tl4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6912] _cell_length_b [6.6912] _cell_length_c [6.6912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoTlRh2] _chemical_formula_sum '[Ho4 Tl4 Rh8]' _cell_volume [299.5835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
HoTlRh2
15.5526
15.7206
15.7134
15.6227
mp-744182
1
51407313035390.75
40994528894287.74
22865198532401.38
7826600699859.536
data_[Cr4H4Se12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7269] _cell_length_b [14.0209] _cell_length_c [10.7153] _cell_angle_alpha [90.0000] _cell_angle_beta [133.1782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CrHSe3O8] _chemical_formula_sum '[Cr4 H4 Se12 O32]' _cell_volume [846.5466] _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 [ Cr Cr0 4 0.1138 0.6659 0.4511 1 H H1 4 0.4095 0.6996 0.0018 1 Se Se2 4 0.0480 0.1061 0.4395 1 Se Se3 4 0.2480 0.5086 0.7108 1 Se Se4 4 0.2917 0.1976 0.9256 1 O O5 4 0.0688 0.2147 0.7143 1 O O6 4 0.0897 0.6017 0.2687 1 O O7 4 0.1717 0.7284 0.6105 1 O O8 4 0.1922 0.1096 0.1494 1 O O9 4 0.2277 0.0121 0.5277 1 O O10 4 0.2823 0.5466 0.5760 1 O O11 4 0.3113 0.2026 0.5296 1 O O12 4 0.4369 0.7320 0.5322 1 ]
0.0308032878773141
Ricci_MP
CrHSe3O8
13.711
13.6127
13.3592
12.8936
mp-972220
1
1704330561741071.2
1913437216839248.0
1664459408241204.2
1828495487273928.0
data_[Ti2Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6123] _cell_length_b [5.6123] _cell_length_c [4.5216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TiPt3] _chemical_formula_sum '[Ti2 Pt6]' _cell_volume [123.3402] _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 [ Ti Ti0 2 0.3333 0.6667 0.7500 1 Pt Pt1 6 0.1674 0.3348 0.2500 1 ]
0.0
Ricci_MP
TiPt3
15.2316
15.2818
15.2213
15.2621
mp-27892
0
250414973015961.6
176653524950539.6
132407152088144.44
94975759859645.16
data_[B40H88N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.6941] _cell_length_b [10.3679] _cell_length_c [9.9115] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7796] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [B5H11N2] _chemical_formula_sum '[B40 H88 N16]' _cell_volume [1190.6404] _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 [ B B0 8 0.0166 0.1972 0.1630 1 B B1 8 0.0507 0.3333 0.4218 1 B B2 8 0.1060 0.3322 0.1422 1 B B3 8 0.1178 0.2520 0.2988 1 B B4 8 0.1415 0.4168 0.3090 1 H H5 8 0.0249 0.0958 0.1063 1 H H6 8 0.0292 0.4244 0.1033 1 H H7 8 0.0570 0.1492 0.8825 1 H H8 8 0.0828 0.3281 0.5419 1 H H9 8 0.0896 0.4834 0.7860 1 H H10 8 0.0907 0.2677 0.7866 1 H H11 8 0.1674 0.0942 0.6913 1 H H12 8 0.1749 0.3246 0.0629 1 H H13 8 0.2058 0.1940 0.3363 1 H H14 8 0.2074 0.0941 0.5359 1 H H15 8 0.2105 0.0414 0.1233 1 N N16 8 0.0591 0.1754 0.7833 1 N N17 8 0.2278 0.0555 0.6315 1 ]
3.85820687766589
Ricci_MP
B5H11N2
14.3987
14.2471
14.1219
13.9776
mp-773306
0
568701378755345.2
784893741353805.1
868703716809819.5
374388001075493.94
data_[Cr2Co10O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.9200] _cell_length_b [8.5305] _cell_length_c [9.7961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0856] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrCo5O12] _chemical_formula_sum '[Cr2 Co10 O24]' _cell_volume [411.1460] _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 [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.1666 0.5000 1 Co Co2 4 0.0000 0.3334 0.0000 1 Co Co3 2 0.0000 0.5000 0.5000 1 O O4 8 0.1665 0.3334 0.4032 1 O O5 8 0.1699 0.8297 0.0984 1 O O6 4 0.1599 0.5000 0.0983 1 O O7 4 0.1665 0.0000 0.4032 1 ]
0.4590016229504801
Ricci_MP
CrCo5O12
14.7549
14.8948
14.9389
14.5733
mp-772432
1
12746393782245.195
44260849708376.15
145265296612736.1
312943357598549.6
data_[Fe2H8S4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 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 [P-1] _cell_length_a [6.5456] _cell_length_b [7.4715] _cell_length_c [10.4791] _cell_angle_alpha [94.9672] _cell_angle_beta [107.9436] _cell_angle_gamma [113.1528] _symmetry_Int_Tables_number [2] _chemical_formula_structural [FeH4(SO5)2] _chemical_formula_sum '[Fe2 H8 S4 O20]' _cell_volume [435.4655] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.4976 0.5197 0.2490 1 H H1 2 0.3395 0.8012 0.2088 1 H H2 2 0.3717 0.0829 0.7119 1 H H3 2 0.4038 0.1594 0.1366 1 H H4 2 0.4395 0.1785 0.2995 1 S S5 2 0.1741 0.2757 0.9263 1 S S6 2 0.1876 0.2697 0.4185 1 O O7 2 0.0702 0.8593 0.6338 1 O O8 2 0.0872 0.8346 0.1238 1 O O9 2 0.2324 0.3839 0.8178 1 O O10 2 0.2354 0.4104 0.3242 1 O O11 2 0.2545 0.3958 0.5588 1 O O12 2 0.2559 0.4336 0.0557 1 O O13 2 0.2953 0.1479 0.9548 1 O O14 2 0.3309 0.1585 0.4286 1 O O15 2 0.4841 0.7894 0.2651 1 O O16 2 0.4968 0.7557 0.7682 1 ]
0.03200058741936
Ricci_MP
FeH4(SO5)2
13.1054
13.646
14.1622
14.4955
mp-601861
1
116749448755884.3
313404907131074.06
581617918334971.4
1037364868153530.4
data_[Rb16In16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.3056] _cell_length_b [11.3093] _cell_length_c [15.8450] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2621] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbInS2] _chemical_formula_sum '[Rb16 In16 S32]' _cell_volume [1993.5145] _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 [ Rb Rb0 8 0.0351 0.3122 0.8882 1 Rb Rb1 8 0.2155 0.0622 0.6119 1 In In2 8 0.1018 0.3116 0.1607 1 In In3 8 0.1464 0.0634 0.3400 1 S S4 8 0.0461 0.1876 0.4365 1 S S5 8 0.2040 0.4367 0.0650 1 S S6 8 0.2422 0.3128 0.7501 1 S S7 4 0.0000 0.0703 0.7500 1 S S8 4 0.0000 0.4452 0.2500 1 ]
2.09730389708485
Ricci_MP
RbInS2
14.0673
14.4961
14.7646
15.0159
mp-559319
0
260246016340186.9
174373204456128.78
136785168984687.95
124739935302738.3
data_[Zn16P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.0226] _cell_length_b [13.5076] _cell_length_c [16.6766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [Zn2P2O7] _chemical_formula_sum '[Zn16 P16 O56]' _cell_volume [1131.3843] _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 [ Zn Zn0 8 0.0911 0.0456 0.5864 1 Zn Zn1 8 0.3207 0.2421 0.1568 1 P P2 8 0.4215 0.6439 0.0028 1 P P3 4 0.0416 0.0562 0.2500 1 P P4 4 0.1732 0.6503 0.7500 1 O O5 8 0.0136 0.6688 0.6724 1 O O6 8 0.1185 0.5482 0.1731 1 O O7 8 0.1973 0.5664 0.5027 1 O O8 8 0.4011 0.1404 0.5734 1 O O9 8 0.4179 0.1381 0.0794 1 O O10 4 0.2122 0.1509 0.2500 1 O O11 4 0.2582 0.5354 0.7500 1 O O12 4 0.2681 0.7500 0.0000 1 O O13 4 0.4384 0.7073 0.7500 1 ]
3.68689761057526
Ricci_MP
Zn2P2O7
14.4154
14.2415
14.136
14.096
mp-32442
0
62404603856935.18
57302294643687.9
51972794932237.07
69796098706710.65
data_[V4P8O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0767] _cell_length_b [8.1498] _cell_length_c [9.0174] _cell_angle_alpha [90.0000] _cell_angle_beta [114.6585] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [VP2O7] _chemical_formula_sum '[V4 P8 O28]' _cell_volume [472.6410] _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 0.2328 0.0922 0.6120 1 P P1 4 0.0724 0.7371 0.2432 1 P P2 4 0.4540 0.7410 0.5375 1 O O3 4 0.0092 0.5866 0.1202 1 O O4 4 0.0930 0.2404 0.6836 1 O O5 4 0.1250 0.6117 0.6797 1 O O6 4 0.2630 0.6536 0.3949 1 O O7 4 0.3738 0.5990 0.0799 1 O O8 4 0.3783 0.2275 0.5256 1 O O9 4 0.4638 0.1128 0.8284 1 ]
0.0
Ricci_MP
VP2O7
13.7952
13.7582
13.7158
13.8438
mp-765150
0
772570770522167.0
1011942518518266.0
1070358442872159.2
1024159070123976.4
data_[Li2Sn8P6O24] 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 [8.0052] _cell_length_b [8.6521] _cell_length_c [9.8875] _cell_angle_alpha [97.5676] _cell_angle_beta [109.0516] _cell_angle_gamma [96.7313] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LiSn4(PO4)3] _chemical_formula_sum '[Li2 Sn8 P6 O24]' _cell_volume [632.2264] _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 0.0668 0.8891 0.7229 1 Sn Sn1 2 0.0572 0.3769 0.7239 1 Sn Sn2 2 0.3228 0.0026 0.1002 1 Sn Sn3 2 0.3509 0.5563 0.1162 1 Sn Sn4 2 0.4371 0.6984 0.4845 1 P P5 2 0.0376 0.2829 0.0576 1 P P6 2 0.3163 0.0506 0.6019 1 P P7 2 0.3297 0.6689 0.7682 1 O O8 2 0.0488 0.4436 0.1558 1 O O9 2 0.0692 0.1463 0.1424 1 O O10 2 0.1486 0.7607 0.0705 1 O O11 2 0.1598 0.5878 0.6371 1 O O12 2 0.1695 0.0679 0.6666 1 O O13 2 0.1854 0.3205 0.9871 1 O O14 2 0.2923 0.8776 0.5202 1 O O15 2 0.3106 0.1656 0.4896 1 O O16 2 0.3117 0.8292 0.8438 1 O O17 2 0.3539 0.5434 0.8764 1 O O18 2 0.4884 0.9013 0.2800 1 O O19 2 0.5000 0.6840 0.7214 1 ]
2.63520483577012
Ricci_MP
LiSn4(PO4)3
14.8879
15.0052
15.0295
15.0104
mp-722913
1
251458325590195.1
179612933767906.47
131472127407076.38
112575743570786.69
data_[Hf48Zn48N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [12.0427] _cell_length_b [12.0427] _cell_length_c [12.0427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Hf3Zn3N] _chemical_formula_sum '[Hf48 Zn48 N16]' _cell_volume [1746.4965] _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 [ Hf Hf0 48 0.0000 0.0000 0.3150 1 Zn Zn1 32 0.0826 0.0826 0.9174 1 Zn Zn2 16 0.1250 0.1250 0.1250 1 N N3 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
Hf3Zn3N
14.4005
14.2543
14.1188
14.0514
mp-697592
0
840823798663775.4
1008899454578716.4
986274273296116.6
864765993852322.6
data_[Be4P4H12O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 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 [Pna2_1] _cell_length_a [8.7052] _cell_length_b [8.9484] _cell_length_c [5.1685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [BePH3O5] _chemical_formula_sum '[Be4 P4 H12 O20]' _cell_volume [402.6116] _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 [ Be Be0 4 0.1665 0.8993 0.5155 1 P P1 4 0.1873 0.0833 0.9810 1 H H2 4 0.0148 0.7232 0.2348 1 H H3 4 0.0585 0.6153 0.0112 1 H H4 4 0.1578 0.4212 0.6716 1 O O5 4 0.0152 0.1030 0.0021 1 O O6 4 0.0286 0.3310 0.5872 1 O O7 4 0.2280 0.7315 0.4901 1 O O8 4 0.2384 0.9930 0.7458 1 O O9 4 0.2448 0.9850 0.2289 1 ]
5.200000215802491
Ricci_MP
BePH3O5
14.9247
15.0038
14.994
14.9369
mp-10994
1
1846780271014218.8
3190832509510666.5
5095011117901897.0
7651211496703590.0
data_[Tm2Cu2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8762] _cell_length_b [3.8762] _cell_length_c [9.7935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TmCuAs2] _chemical_formula_sum '[Tm2 Cu2 As4]' _cell_volume [147.1469] _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 [ Tm Tm0 2 0.0000 0.5000 0.7629 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.0000 0.0000 1 As As3 2 0.0000 0.5000 0.3353 1 ]
0.0
Ricci_MP
TmCuAs2
15.2664
15.5039
15.7071
15.8837
mp-973612
0
111819001956966.56
86594472747701.81
174680366679553.6
383179407611768.0
data_[Hf18Co2Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.6845] _cell_length_b [8.6845] _cell_length_c [8.4158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Hf9CoMo4] _chemical_formula_sum '[Hf18 Co2 Mo8]' _cell_volume [549.6875] _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 [ Hf Hf0 12 0.2015 0.4030 0.0582 1 Hf Hf1 6 0.0841 0.5420 0.7500 1 Co Co2 2 0.3333 0.6667 0.2500 1 Mo Mo3 6 0.1118 0.2236 0.7500 1 Mo Mo4 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Hf9CoMo4
14.0485
13.9375
14.2422
14.5834
mp-7955
0
900192288537022.4
1672717695751749.8
2361521547957917.0
3120075056170413.0
data_[Li6Sb2] 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 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6900] _cell_length_b [4.6900] _cell_length_c [8.3472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Li3Sb] _chemical_formula_sum '[Li6 Sb2]' _cell_volume [159.0101] _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 0.3333 0.6667 0.9123 1 Li Li1 2 0.0000 0.0000 0.2500 1 Sb Sb2 2 0.3333 0.6667 0.2500 1 ]
0.53210500569037
Ricci_MP
Li3Sb
14.9543
15.2234
15.3732
15.4942
mp-569084
0
429636658375667.6
495988238446187.0
488595570848054.3
445635132863537.5
data_[H6Au2C4N2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.4335] _cell_length_b [6.6233] _cell_length_c [9.2618] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1954] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [H3AuC2NCl] _chemical_formula_sum '[H6 Au2 C4 N2 Cl2]' _cell_volume [271.9084] _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 [ H H0 2 0.2343 0.8934 0.8420 1 H H1 2 0.3936 0.6552 0.8979 1 H H2 2 0.3966 0.3848 0.0763 1 Au Au3 2 0.1429 0.2722 0.5868 1 C C4 2 0.3207 0.2734 0.3984 1 C C5 2 0.4427 0.8044 0.8526 1 N N6 2 0.4291 0.2822 0.2848 1 Cl Cl7 2 0.0593 0.7803 0.1881 1 ]
3.8114032974266903
Ricci_MP
H3AuC2NCl
14.6331
14.6955
14.6889
14.649
mp-755752
1
255605249974151.5
625449784135167.9
1048261412949312.4
1673674304109218.8
data_[Rb8Be8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.9647] _cell_length_b [5.4035] _cell_length_c [7.7855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb2Be2O3] _chemical_formula_sum '[Rb8 Be8 O12]' _cell_volume [461.2742] _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 0.0803 0.2500 0.8696 1 Rb Rb1 4 0.1164 0.7500 0.5070 1 Be Be2 4 0.1676 0.2500 0.2754 1 Be Be3 4 0.2132 0.7500 0.1053 1 O O4 8 0.1605 0.5005 0.1749 1 O O5 4 0.1786 0.2500 0.4757 1 ]
2.20549626754493
Ricci_MP
Rb2Be2O3
14.4076
14.7962
15.0205
15.2237
mp-639736
0
19656854491230.965
43136115313504.4
65547927046825.6
95158864995439.14
data_[Rb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.7580] _cell_length_b [4.7580] _cell_length_c [16.9773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Rb] _chemical_formula_sum '[Rb4]' _cell_volume [384.3387] _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 0.0000 0.5000 1 ]
0.0
Ricci_MP
Rb
13.2935
13.6348
13.8166
13.9784
mp-976405
0
97707959312457.8
324351937226136.3
448022498551537.2
462984336985638.56
data_[Na4Er12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8922] _cell_length_b [7.8922] _cell_length_c [7.8922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaEr3] _chemical_formula_sum '[Na4 Er12]' _cell_volume [491.5793] _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 0.0000 0.0000 1 Er Er1 8 0.2500 0.2500 0.2500 1 Er Er2 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
NaEr3
13.9899
14.511
14.6513
14.6656
mp-17401
0
1190773661314782.2
2468586885827587.0
1856706297152030.5
3855694348717014.5
data_[Rb6Sn8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [7.1590] _cell_length_b [13.5031] _cell_length_c [6.7391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Rb3Sn4Au] _chemical_formula_sum '[Rb6 Sn8 Au2]' _cell_volume [651.4680] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2458 0.1769 1 Rb Rb1 2 0.0000 0.0000 0.5485 1 Sn Sn2 4 0.0000 0.3841 0.6763 1 Sn Sn3 4 0.2229 0.5000 0.9675 1 Au Au4 2 0.0000 0.5000 0.3211 1 ]
0.676202888921
Ricci_MP
Rb3Sn4Au
15.0758
15.3924
15.2687
15.5861
mp-22968
0
677028203000588.4
682033849280618.9
644316657651850.9
565146384255656.9
data_[Na4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1845] _cell_length_b [6.5891] _cell_length_c [7.1792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaClO4] _chemical_formula_sum '[Na4 Cl4 O16]' _cell_volume [339.8588] _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 0.3363 0.7500 1 Cl Cl1 4 0.0000 0.1681 0.2500 1 O O2 8 0.0000 0.2990 0.0860 1 O O3 8 0.1648 0.0381 0.2500 1 ]
5.4504946099257205
Ricci_MP
NaClO4
14.8306
14.8338
14.8091
14.7522
mp-770880
0
274647037178415.5
294187517024025.3
289092436823658.1
260100728839981.56
data_[Li6Ni2B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9731] _cell_length_b [6.6627] _cell_length_c [8.2298] _cell_angle_alpha [69.9875] _cell_angle_beta [89.4460] _cell_angle_gamma [88.8782] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li3Ni(BO3)2] _chemical_formula_sum '[Li6 Ni2 B4 O12]' _cell_volume [256.1692] _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 0.1141 0.2581 0.1606 1 Li Li1 2 0.1501 0.4351 0.7234 1 Li Li2 2 0.3420 0.4034 0.4274 1 Ni Ni3 2 0.3818 0.0415 0.7794 1 B B4 2 0.1486 0.8159 0.4085 1 B B5 2 0.3346 0.6812 0.0794 1 O O6 2 0.1302 0.1910 0.6092 1 O O7 2 0.1989 0.5180 0.1925 1 O O8 2 0.2324 0.7870 0.9148 1 O O9 2 0.2797 0.9963 0.2998 1 O O10 2 0.2810 0.6491 0.5221 1 O O11 2 0.4164 0.2534 0.8798 1 ]
1.24019963649529
Ricci_MP
Li3Ni(BO3)2
14.4388
14.4686
14.461
14.4151
mp-758251
1
607891003154766.5
827838963577686.5
724857238131825.9
429687217591702.4
data_[Li15Ag3F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9722] _cell_length_b [5.9722] _cell_length_c [15.1375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li5AgF8] _chemical_formula_sum '[Li15 Ag3 F24]' _cell_volume [467.5757] _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 [ Li Li0 9 0.0000 0.5000 0.0000 1 Li Li1 6 0.0000 0.0000 0.1410 1 Ag Ag2 3 -0.0000 -0.0000 0.5000 1 F F3 18 0.0074 0.5037 0.2503 1 F F4 6 0.0000 0.0000 0.2662 1 ]
0.35819705144111
Ricci_MP
Li5AgF8
14.7838
14.9179
14.8603
14.6332
mp-13286
0
522607606474212.06
1365018218718825.8
2340874819221725.0
3819469133256402.5
data_[Ca2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.0496] _cell_length_b [4.0496] _cell_length_c [10.1882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CaGe2] _chemical_formula_sum '[Ca2 Ge4]' _cell_volume [144.6935] _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 [ Ca Ca0 2 0.3333 0.6667 0.2921 1 Ge Ge1 2 0.0000 0.0000 0.4991 1 Ge Ge2 2 0.3333 0.6667 0.6058 1 ]
0.0
Ricci_MP
CaGe2
14.7182
15.1351
15.3694
15.582
mp-13829
0
1426384979412272.5
1787988527935453.2
1820580305010598.8
1089796950350902.6
data_[Tl4Cu12S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5291] _cell_length_b [3.8440] _cell_length_c [8.4279] _cell_angle_alpha [90.0000] _cell_angle_beta [111.4859] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlCu3S2] _chemical_formula_sum '[Tl4 Cu12 S8]' _cell_volume [437.9847] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1401 0.0000 0.0518 1 Cu Cu1 4 0.0589 0.0000 0.4030 1 Cu Cu2 4 0.0896 0.5000 0.6387 1 Cu Cu3 4 0.1871 0.5000 0.4184 1 S S4 4 0.0232 0.5000 0.2311 1 S S5 4 0.1865 0.0000 0.6716 1 ]
0.43999447132427
Ricci_MP
TlCu3S2
15.1542
15.2524
15.2602
15.0373
mp-778114
1
145795899961920.28
395554936093048.25
720825068397928.5
1270094071445450.8
data_[Sm16Ge16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.1800] _cell_length_b [10.1800] _cell_length_c [10.1800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sm2Ge2O7] _chemical_formula_sum '[Sm16 Ge16 O56]' _cell_volume [1054.9654] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.1250 0.1250 0.6250 1 Ge Ge1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2008 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.55890411542668
Ricci_MP
Sm2Ge2O7
14.1637
14.5972
14.8578
15.1038
mp-627601
1
330083872146074.44
706238269341035.0
1059635755167532.4
1482294851640178.2
data_[Ag8Sb8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.7180] _cell_length_b [5.7945] _cell_length_c [13.5790] _cell_angle_alpha [90.0000] _cell_angle_beta [96.2748] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [AgSbS2] _chemical_formula_sum '[Ag8 Sb8 S16]' _cell_volume [1072.9129] _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 [ Ag Ag0 4 0.0032 0.0025 0.5085 1 Ag Ag1 4 0.0090 0.4962 0.0000 1 Sb Sb2 4 0.2243 0.4526 0.6528 1 Sb Sb3 4 0.2865 0.0516 0.3637 1 S S4 4 0.0613 0.2627 0.6395 1 S S5 4 0.1711 0.3594 0.3025 1 S S6 4 0.3355 0.1357 0.7123 1 S S7 4 0.4449 0.2606 0.3706 1 ]
1.57209688543571
Ricci_MP
AgSbS2
14.5186
14.849
15.0252
15.1709
mp-558079
1
216559167304985.0
521829652599987.3
850108974913588.6
1302256486204210.0
data_[Ca12Mg4Si8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9678] _cell_length_b [5.2693] _cell_length_c [13.6701] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7195] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ca3Mg(SiO4)2] _chemical_formula_sum '[Ca12 Mg4 Si8 O32]' _cell_volume [711.4981] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0712 0.7410 0.4046 1 Ca Ca1 4 0.2612 0.2474 0.0222 1 Ca Ca2 4 0.4758 0.7311 0.6215 1 Mg Mg3 4 0.1718 0.2332 0.2883 1 Si Si4 4 0.1101 0.7117 0.1378 1 Si Si5 4 0.3757 0.7299 0.3598 1 O O6 4 0.0429 0.2086 0.4318 1 O O7 4 0.0808 0.6082 0.7312 1 O O8 4 0.1470 0.0927 0.6575 1 O O9 4 0.2210 0.6755 0.5704 1 O O10 4 0.2593 0.5171 0.3820 1 O O11 4 0.3110 0.0161 0.3678 1 O O12 4 0.4277 0.6185 0.2613 1 O O13 4 0.4894 0.2278 0.0546 1 ]
3.823199432330001
Ricci_MP
Ca3Mg(SiO4)2
14.3356
14.7175
14.9295
15.1147
mp-767695
1
181415908816854.1
468360503268929.25
834951976694603.6
1432184315736520.2
data_[Li4Mn2Si6O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.3620] _cell_length_b [8.6236] _cell_length_c [6.7119] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3032] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [Li2MnSi3O8] _chemical_formula_sum '[Li4 Mn2 Si6 O16]' _cell_volume [355.1805] _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 0.1537 0.1787 0.7784 1 Li Li1 2 0.4192 0.6641 0.5050 1 Mn Mn2 2 0.0456 0.0023 0.4014 1 Si Si3 2 0.1591 0.3367 0.2673 1 Si Si4 2 0.2480 0.8070 0.1034 1 Si Si5 2 0.4191 0.4929 0.0105 1 O O6 2 0.0105 0.7595 0.9466 1 O O7 2 0.0600 0.4960 0.3328 1 O O8 2 0.2292 0.2030 0.4443 1 O O9 2 0.2315 0.8232 0.3376 1 O O10 2 0.2516 0.4687 0.7920 1 O O11 2 0.3290 0.9659 0.0070 1 O O12 2 0.3845 0.3759 0.1943 1 O O13 2 0.4321 0.6709 0.1052 1 ]
3.2595972498216805
Ricci_MP
Li2MnSi3O8
14.2587
14.6706
14.9217
15.156
mp-580925
0
95816042800821.02
307990010154808.0
666779153566884.5
1410812488902898.8
data_[P4W16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.4142] _cell_length_b [6.6993] _cell_length_c [30.3698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [P(W2O7)2] _chemical_formula_sum '[P4 W16 O56]' _cell_volume [1101.5525] _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 0.2367 0.2830 0.7133 1 W W1 4 0.2419 0.9251 0.6285 1 W W2 4 0.2431 0.5863 0.5258 1 W W3 4 0.2440 0.9127 0.3209 1 W W4 4 0.2447 0.2470 0.4242 1 O O5 4 0.0119 0.7419 0.6611 1 O O6 4 0.0125 0.8916 0.7922 1 O O7 4 0.0143 0.7308 0.3431 1 O O8 4 0.0168 0.0676 0.4501 1 O O9 4 0.0180 0.4011 0.5547 1 O O10 4 0.0285 0.8990 0.1033 1 O O11 4 0.0301 0.2343 0.9976 1 O O12 4 0.0302 0.5716 0.8920 1 O O13 4 0.0443 0.5788 0.2027 1 O O14 4 0.2392 0.7798 0.2620 1 O O15 4 0.2434 0.7536 0.5800 1 O O16 4 0.2435 0.4177 0.4736 1 O O17 4 0.2440 0.0943 0.6845 1 O O18 4 0.2447 0.0740 0.3702 1 ]
0.0
Ricci_MP
P(W2O7)2
13.9814
14.4885
14.824
15.1495
mp-39144
0
1221033940013790.0
1289861141617753.0
1195999932429737.0
1044927736175385.6
data_[Sr2Li2Pr2Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8081] _cell_length_b [5.6171] _cell_length_c [5.7079] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1870] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SrLiPrTeO6] _chemical_formula_sum '[Sr2 Li2 Pr2 Te2 O12]' _cell_volume [257.0027] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.2506 0.5000 0.7552 1 Li Li1 2 0.4992 0.5000 0.4953 1 Pr Pr2 2 0.2513 0.0000 0.2363 1 Te Te3 2 0.0010 0.5000 0.0018 1 O O4 4 0.0445 0.2499 0.8179 1 O O5 4 0.4531 0.2345 0.1968 1 O O6 2 0.2366 0.5000 0.3086 1 O O7 2 0.2660 0.0000 0.6734 1 ]
3.3138975663143104
Ricci_MP
SrLiPrTeO6
15.0867
15.1105
15.0777
15.0191
mp-780160
0
183279059235162.0
357890320159877.3
414639518124334.2
366462821138508.94
data_[Li4Cr2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9111] _cell_length_b [8.2411] _cell_length_c [8.6784] _cell_angle_alpha [114.7797] _cell_angle_beta [103.7346] _cell_angle_gamma [90.4315] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Cr(PO4)2] _chemical_formula_sum '[Li4 Cr2 P4 O16]' _cell_volume [307.4901] _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 0.1368 0.9113 0.6944 1 Li Li1 2 0.3826 0.6107 0.4097 1 Cr Cr2 2 0.2761 0.7681 0.0521 1 P P3 2 0.1480 0.3234 0.7551 1 P P4 2 0.3084 0.1997 0.1839 1 O O5 2 0.0031 0.1848 0.8049 1 O O6 2 0.0197 0.8360 0.8761 1 O O7 2 0.0211 0.7230 0.4340 1 O O8 2 0.1186 0.5151 0.8830 1 O O9 2 0.4076 0.3575 0.3633 1 O O10 2 0.4201 0.2544 0.0574 1 O O11 2 0.4313 0.0301 0.1957 1 O O12 2 0.4602 0.2872 0.7622 1 ]
0.0
Ricci_MP
Li2Cr(PO4)2
14.2631
14.5537
14.6177
14.564
mp-644246
1
1182641921462760.2
2206615404160080.0
2378297880318982.5
1600406881207486.0
data_[Eu1H3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8305] _cell_length_b [3.8305] _cell_length_c [3.8305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [EuH3Pd] _chemical_formula_sum '[Eu1 H3 Pd1]' _cell_volume [56.2058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 1 0.5000 0.5000 0.5000 1 H H1 3 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
EuH3Pd
15.0729
15.3437
15.3763
15.2042
mp-675976
1
1062263412751478.4
1547883230154070.0
1849726151333327.2
2054488210454868.8
data_[K2P2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1376] _cell_length_b [6.0403] _cell_length_c [6.4341] _cell_angle_alpha [64.0116] _cell_angle_beta [81.8686] _cell_angle_gamma [83.8959] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KPO3] _chemical_formula_sum '[K2 P2 O6]' _cell_volume [177.4523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2897 0.3338 0.9418 1 P P1 2 0.0527 0.1568 0.5723 1 O O2 2 0.1529 0.3754 0.3557 1 O O3 2 0.2247 0.8146 0.9392 1 O O4 2 0.3035 0.0267 0.7195 1 ]
0.7777013507188001
Ricci_MP
KPO3
15.0262
15.1897
15.2671
15.3127
mp-768164
1
431356149473060.5
914983737878422.0
1353596331563138.8
1801834560509027.2
data_[Li2Ge2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.0655] _cell_length_b [6.2326] _cell_length_c [8.6229] _cell_angle_alpha [90.0000] _cell_angle_beta [94.5481] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [LiGePCO7] _chemical_formula_sum '[Li2 Ge2 P2 C2 O14]' _cell_volume [271.3773] _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 0.2281 0.4749 0.8167 1 Ge Ge1 2 0.2112 0.7485 0.3373 1 P P2 2 0.2653 0.2542 0.4311 1 C C3 2 0.2747 0.7533 0.0657 1 O O4 2 0.0390 0.7552 0.1262 1 O O5 2 0.1265 0.2598 0.5849 1 O O6 2 0.1796 0.0586 0.3303 1 O O7 2 0.1961 0.4485 0.3265 1 O O8 2 0.3139 0.7308 0.9278 1 O O9 2 0.4293 0.7474 0.5228 1 O O10 2 0.4677 0.7710 0.1828 1 ]
3.78990630417729
Ricci_MP
LiGePCO7
14.6348
14.9614
15.1315
15.2557
mp-680057
0
10761545571481.764
16373912866353.088
21981097843784.44
22729417573104.145
data_[Sb36Pd96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.7240] _cell_length_b [7.7240] _cell_length_c [43.6796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Sb3Pd8] _chemical_formula_sum '[Sb36 Pd96]' _cell_volume [2256.8148] _cell_formula_units_Z [12] 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 9 0.0057 0.6843 0.8272 1 Sb Sb1 9 0.0059 0.3191 0.3263 1 Sb Sb2 3 0.0000 0.0000 0.0753 1 Sb Sb3 3 0.0000 0.0000 0.2335 1 Sb Sb4 3 0.0000 0.0000 0.4207 1 Sb Sb5 3 0.0000 0.0000 0.5730 1 Sb Sb6 3 0.0000 0.0000 0.7350 1 Sb Sb7 3 0.0000 0.0000 0.9207 1 Pd Pd8 9 0.0003 0.7395 0.9627 1 Pd Pd9 9 0.0010 0.2650 0.4622 1 Pd Pd10 9 0.0023 0.6359 0.4284 1 Pd Pd11 9 0.0047 0.2743 0.1925 1 Pd Pd12 9 0.0058 0.7496 0.6915 1 Pd Pd13 9 0.0263 0.6814 0.5602 1 Pd Pd14 9 0.0287 0.3346 0.2612 1 Pd Pd15 9 0.0316 0.3454 0.0604 1 Pd Pd16 3 0.0000 0.0000 0.0143 1 Pd Pd17 3 0.0000 0.0000 0.1388 1 Pd Pd18 3 0.0000 0.0000 0.2941 1 Pd Pd19 3 0.0000 0.0000 0.3583 1 Pd Pd20 3 0.0000 0.0000 0.5117 1 Pd Pd21 3 0.0000 0.0000 0.6356 1 Pd Pd22 3 0.0000 0.0000 0.7959 1 Pd Pd23 3 0.0000 0.0000 0.8593 1 ]
0.0
Ricci_MP
Sb3Pd8
13.0319
13.2142
13.342
13.3566
mp-18229
0
627178912948487.1
614417945481202.6
613415908286528.1
609288240268727.8
data_[Ca4Ta8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.2128] _cell_length_b [7.5806] _cell_length_c [5.4221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaTa2O6] _chemical_formula_sum '[Ca4 Ta8 O24]' _cell_volume [460.8736] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0412 0.2500 0.5425 1 Ta Ta1 8 0.1409 0.5055 0.0368 1 O O2 8 0.0237 0.5402 0.7707 1 O O3 8 0.2133 0.0599 0.3676 1 O O4 4 0.1222 0.7500 0.1604 1 O O5 4 0.1442 0.2500 0.9486 1 ]
3.4758053002813103
Ricci_MP
CaTa2O6
14.7974
14.7885
14.7878
14.7848
mp-17715
0
557987919538202.7
557469024090811.3
523815583753892.0
495445991246603.1
data_[Sr4Ta8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.1737] _cell_length_b [7.7115] _cell_length_c [5.6764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrTa2O6] _chemical_formula_sum '[Sr4 Ta8 O24]' _cell_volume [489.1125] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0400 0.7500 0.5383 1 Ta Ta1 8 0.1421 0.0043 0.0347 1 O O2 8 0.0238 0.0333 0.7811 1 O O3 8 0.2146 0.5481 0.3568 1 O O4 4 0.1296 0.2500 0.1366 1 O O5 4 0.1455 0.7500 0.9704 1 ]
3.2289980486711105
Ricci_MP
SrTa2O6
14.7466
14.7462
14.7192
14.695
mp-758272
0
1158580423444306.2
1387531847393877.2
1408812817530718.5
1303114960591297.8
data_[Zr32N16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4cm] _cell_length_a [10.3260] _cell_length_b [10.3260] _cell_length_c [10.2049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [108] _chemical_formula_structural [Zr4N2O5] _chemical_formula_sum '[Zr32 N16 O40]' _cell_volume [1088.1128] _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 [ Zr Zr0 16 0.0304 0.2443 0.2528 1 Zr Zr1 8 0.2284 0.2716 0.5253 1 Zr Zr2 4 0.0000 0.0000 0.0014 1 Zr Zr3 4 0.0000 0.5000 0.0365 1 N N4 8 0.1102 0.3898 0.3927 1 N N5 8 0.1365 0.3635 0.1144 1 O O6 16 0.1039 0.1365 0.6289 1 O O7 16 0.1170 0.8507 0.3836 1 O O8 8 0.1224 0.3776 0.6812 1 ]
2.27699417863708
Ricci_MP
Zr4N2O5
15.0639
15.1422
15.1489
15.115
mp-8708
1
1284997929809771.8
1589283347978792.2
1635215263101515.8
1512712361112541.8
data_[Mg2Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6073] _cell_length_b [5.8252] _cell_length_c [11.0336] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5606] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Mg(AuF4)2] _chemical_formula_sum '[Mg2 Au4 F16]' _cell_volume [339.5991] _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 0.5000 0.0000 0.5000 1 Au Au1 4 0.1291 0.2238 0.1716 1 F F2 4 0.0735 0.7139 0.2165 1 F F3 4 0.1747 0.6821 0.9716 1 F F4 4 0.3370 0.2301 0.0561 1 F F5 4 0.4255 0.1251 0.3179 1 ]
1.93550491688601
Ricci_MP
Mg(AuF4)2
15.1089
15.2012
15.2136
15.1798
mp-554280
1
162970886435328.3
132775807602595.0
112378630091026.14
90115176498807.6
data_[Rb4Th8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.9714] _cell_length_b [6.9587] _cell_length_c [8.2408] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5407] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbTh2(PO4)3] _chemical_formula_sum '[Rb4 Th8 P12 O48]' _cell_volume [1005.9940] _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 0.4058 0.2500 1 Th Th1 8 0.1544 0.0943 0.0335 1 P P2 8 0.1919 0.4084 0.6822 1 P P3 4 0.0000 0.0948 0.7500 1 O O4 8 0.0274 0.2156 0.9094 1 O O5 8 0.0715 0.0308 0.2433 1 O O6 8 0.1446 0.4062 0.1504 1 O O7 8 0.1548 0.2424 0.5713 1 O O8 8 0.2042 0.3477 0.8704 1 O O9 8 0.2236 0.0526 0.3304 1 ]
4.56370282131218
Ricci_MP
RbTh2(PO4)3
14.2121
14.1231
14.0507
13.9548
mp-561291
1
255840299386109.6
616708605348732.2
1026045710551451.6
1645907102318267.0
data_[Si8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4c2] _cell_length_a [6.6012] _cell_length_b [6.6012] _cell_length_c [8.1384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [116] _chemical_formula_structural [SiO2] _chemical_formula_sum '[Si8 O16]' _cell_volume [354.6435] _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 [ Si Si0 8 0.2402 0.4613 0.5965 1 O O1 8 0.3088 0.3340 0.4304 1 O O2 4 0.0000 0.5000 0.1132 1 O O3 4 0.3245 0.3245 0.7500 1 ]
5.24099416558758
Ricci_MP
SiO2
14.408
14.7901
15.0112
15.2164
mp-24964
1
188634706598335.72
534415460878636.94
978613841816427.6
1695811714082714.8
data_[Sr1Fe1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0574] _cell_length_b [4.0574] _cell_length_c [3.4910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrFeO2] _chemical_formula_sum '[Sr1 Fe1 O2]' _cell_volume [57.4697] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 O O2 2 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
SrFeO2
14.2756
14.7279
14.9906
15.2294
mp-8868
0
75741284534633.8
65393518894833.086
38888624328398.14
30130318096760.465
data_[Ba6Na2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.5204] _cell_length_b [8.5204] _cell_length_c [7.0040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ba3NaN] _chemical_formula_sum '[Ba6 Na2 N2]' _cell_volume [440.3524] _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 [ Ba Ba0 6 0.1439 0.2877 0.7500 1 Na Na1 2 0.3333 0.6667 0.2500 1 N N2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ba3NaN
13.8793
13.8155
13.5898
13.479
mp-23326
0
403001609204141.75
352284409477749.2
304935248947902.3
256823954474109.28
data_[Ca8Cl12O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.1434] _cell_length_b [9.1434] _cell_length_c [6.9134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Ca4Cl6O] _chemical_formula_sum '[Ca8 Cl12 O2]' _cell_volume [500.5326] _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 [ Ca Ca0 6 0.1989 0.3978 0.0003 1 Ca Ca1 2 0.3333 0.6667 0.4277 1 Cl Cl2 6 0.0747 0.5374 0.7097 1 Cl Cl3 6 0.1380 0.2760 0.3823 1 O O4 2 0.3333 0.6667 0.1068 1 ]
5.22749731919302
Ricci_MP
Ca4Cl6O
14.6053
14.5469
14.4842
14.4096
mp-770032
1
491841833096974.5
598643260564489.0
585889884785289.9
522782502338201.0
data_[Li6Cr3Fe3O12] 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 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 [5.1775] _cell_length_b [5.9529] _cell_length_c [7.8696] _cell_angle_alpha [100.8591] _cell_angle_beta [96.3372] _cell_angle_gamma [106.8338] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2CrFeO4] _chemical_formula_sum '[Li6 Cr3 Fe3 O12]' _cell_volume [224.4656] _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 [ Li Li0 2 0.4980 0.9148 0.1668 1 Li Li1 2 0.4980 0.2490 0.4993 1 Li Li2 2 0.4999 0.4176 0.1650 1 Cr Cr3 2 0.0010 0.1654 0.6665 1 Cr Cr4 1 0.0000 0.0000 0.0000 1 Fe Fe5 2 0.0003 0.3346 0.3333 1 Fe Fe6 1 0.0000 0.5000 0.0000 1 O O7 2 0.2253 0.1180 0.2471 1 O O8 2 0.2253 0.9527 0.5795 1 O O9 2 0.2274 0.7872 0.9155 1 O O10 2 0.2276 0.6225 0.2492 1 O O11 2 0.2277 0.2832 0.9135 1 O O12 2 0.2289 0.4517 0.5824 1 ]
1.956498499534
Ricci_MP
Li2CrFeO4
14.6918
14.7772
14.7678
14.7183
mp-767239
1
25368455210908.77
76149074043389.05
193351663660521.6
869363428466292.0
data_[Mn10O6F10] 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 [Cm] _cell_length_a [10.9781] _cell_length_b [6.2999] _cell_length_c [6.1923] _cell_angle_alpha [90.0000] _cell_angle_beta [122.4499] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mn5O3F5] _chemical_formula_sum '[Mn10 O6 F10]' _cell_volume [361.4016] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1235 0.2607 0.6362 1 Mn Mn1 2 0.0115 0.0000 0.9905 1 Mn Mn2 2 0.2270 0.5000 0.2316 1 Mn Mn3 2 0.3746 0.0000 0.1248 1 O O4 2 0.1058 0.5000 0.3891 1 O O5 2 0.1323 0.5000 0.8562 1 O O6 2 0.1430 0.0000 0.8549 1 F F7 4 0.3712 0.2497 0.8780 1 F F8 4 0.3787 0.2555 0.3676 1 F F9 2 0.1142 0.0000 0.3892 1 ]
0.0
Ricci_MP
Mn5O3F5
13.4043
13.8817
14.2863
14.9392
mp-33018
1
71594534633427.55
178153679366924.25
344321711098837.94
688532150218513.5
data_[Rb12Sb4] 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 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9710] _cell_length_b [8.9710] _cell_length_c [8.9710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb3Sb] _chemical_formula_sum '[Rb12 Sb4]' _cell_volume [721.9873] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Rb Rb1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
0.43410320671858
Ricci_MP
Rb3Sb
13.8549
14.2508
14.537
14.8379
mp-21013
1
98269729637334.52
250024000470092.62
279341340473909.4
250161647200114.28
data_[Cs8Li4Fe4C24N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.6431] _cell_length_b [10.6431] _cell_length_c [10.6431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2LiFe(CN)6] _chemical_formula_sum '[Cs8 Li4 Fe4 C24 N24]' _cell_volume [1205.6155] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 C C3 24 0.0000 0.0000 0.1793 1 N N4 24 0.0000 0.0000 0.2899 1 ]
0.0
Ricci_MP
Cs2LiFe(CN)6
13.9924
14.398
14.4461
14.3982
mp-18422
1
178982311105851.38
475376529972033.0
859465055984744.0
1478892854499462.0
data_[Rb4Li4Zn8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [10.4988] _cell_length_b [10.4988] _cell_length_c [3.4743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [RbLiZn2O3] _chemical_formula_sum '[Rb4 Li4 Zn8 O12]' _cell_volume [382.9571] _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 0.1097 0.8903 0.5000 1 Li Li1 4 0.2016 0.2016 0.5000 1 Zn Zn2 8 0.0731 0.3283 0.0000 1 O O3 8 0.1139 0.6553 0.0000 1 O O4 4 0.1416 0.1416 0.0000 1 ]
1.8520067855116
Ricci_MP
RbLiZn2O3
14.2528
14.677
14.9342
15.1699
mp-762792
1
12928165321062.43
9476892664817.81
7968604719292.086
6758587982652.962
data_[Li8V8F40] 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 [P2_1/c] _cell_length_a [5.4901] _cell_length_b [17.8474] _cell_length_c [9.5755] _cell_angle_alpha [90.0000] _cell_angle_beta [125.0483] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiVF5] _chemical_formula_sum '[Li8 V8 F40]' _cell_volume [768.1211] _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 [ Li Li0 4 0.1169 0.1953 0.8615 1 Li Li1 4 0.4822 0.1190 0.7281 1 V V2 4 0.1072 0.6183 0.3640 1 V V3 4 0.2856 0.6234 0.0423 1 F F4 4 0.0275 0.2125 0.2263 1 F F5 4 0.0889 0.5965 0.1568 1 F F6 4 0.0999 0.1427 0.6652 1 F F7 4 0.1274 0.6369 0.5683 1 F F8 4 0.1868 0.5218 0.4158 1 F F9 4 0.2506 0.5272 0.9819 1 F F10 4 0.3198 0.7154 0.1280 1 F F11 4 0.3230 0.0948 0.2523 1 F F12 4 0.4557 0.6544 0.9288 1 F F13 4 0.4980 0.1501 0.0192 1 ]
2.22760551693118
Ricci_MP
LiVF5
13.1115
12.9767
12.9014
12.8299
mp-608106
1
699408629635100.4
946130146966432.0
1005419962124667.6
960183556580284.6
data_[P16S12I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9472] _cell_length_b [16.7592] _cell_length_c [6.9589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [P4S3I2] _chemical_formula_sum '[P16 S12 I8]' _cell_volume [1160.1130] _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 8 0.0216 0.6491 0.9533 1 P P1 4 0.1327 0.7500 0.8095 1 P P2 4 0.2441 0.7500 0.2431 1 S S3 8 0.1107 0.6497 0.2336 1 S S4 4 0.1818 0.2500 0.4586 1 I I5 8 0.1455 0.5416 0.7780 1 ]
1.79170635887784
Ricci_MP
P4S3I2
14.8447
14.976
15.0023
14.9824
mp-976824
1
450655347846789.75
1208452763793798.8
1981118688866438.5
2579854811523793.0
data_[Mg2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8186] _cell_length_b [4.8186] _cell_length_c [10.1629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MgPb3] _chemical_formula_sum '[Mg2 Pb6]' _cell_volume [235.9761] _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 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
MgPb3
14.6538
15.0822
15.2969
15.4116
mp-32447
0
238602217051625.47
200351744725045.7
167641907636676.97
140562267117401.56
data_[V4As2O13] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0592] _cell_length_b [5.0684] _cell_length_c [8.9628] _cell_angle_alpha [89.7059] _cell_angle_beta [79.6672] _cell_angle_gamma [80.3165] _symmetry_Int_Tables_number [1] _chemical_formula_structural [V4As2O13] _chemical_formula_sum '[V4 As2 O13]' _cell_volume [222.8023] _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 [ V V0 1 0.4487 0.4607 0.9398 1 V V1 1 0.5756 0.7540 0.2972 1 V V2 1 0.7391 0.9548 0.6835 1 V V3 1 0.9084 0.1838 0.3588 1 As As4 1 0.0013 0.0050 0.9991 1 As As5 1 0.2422 0.4345 0.5864 1 O O6 1 0.0883 0.6732 0.9516 1 O O7 1 0.1162 0.7574 0.6413 1 O O8 1 0.2558 0.9516 0.3173 1 O O9 1 0.2682 0.1552 0.0171 1 O O10 1 0.4156 0.2705 0.7198 1 O O11 1 0.4727 0.4340 0.4187 1 O O12 1 0.5356 0.5725 0.0984 1 O O13 1 0.5972 0.7179 0.7864 1 O O14 1 0.7018 0.9272 0.4689 1 O O15 1 0.7921 0.0176 0.1796 1 O O16 1 0.8030 0.1606 0.8726 1 O O17 1 0.9227 0.4920 0.2780 1 O O18 1 0.9755 0.2699 0.5644 1 ]
1.4890069248192
Ricci_MP
V4As2O13
14.3777
14.3018
14.2244
14.1479
mp-560189
0
340741864554265.44
327095401259429.5
312692211708097.1
297125743092049.6
data_[Na8Li16B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9781] _cell_length_b [12.1801] _cell_length_c [9.6940] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7486] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaLi2BO3] _chemical_formula_sum '[Na8 Li16 B8 O24]' _cell_volume [565.7193] _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 4 0.0264 0.1980 0.8241 1 Na Na1 4 0.3453 0.6148 0.1034 1 Li Li2 4 0.1876 0.1488 0.5595 1 Li Li3 4 0.2282 0.1530 0.1444 1 Li Li4 4 0.2406 0.5038 0.4793 1 Li Li5 4 0.4772 0.6023 0.7022 1 B B6 4 0.0474 0.0218 0.2807 1 B B7 4 0.3595 0.7115 0.4237 1 O O8 4 0.1064 0.7408 0.4471 1 O O9 4 0.1380 0.5075 0.6600 1 O O10 4 0.1715 0.1119 0.3613 1 O O11 4 0.1726 0.0355 0.6924 1 O O12 4 0.4651 0.7339 0.8222 1 O O13 4 0.4789 0.1267 0.9970 1 ]
3.9495010705161904
Ricci_MP
NaLi2BO3
14.5324
14.5147
14.4951
14.4729
mp-653096
1
489403858994660.3
434410053742721.6
360303042366370.06
277747279212256.84
data_[Se16S8N16Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.9552] _cell_length_b [20.6064] _cell_length_c [8.3874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [Se2S(NCl)2] _chemical_formula_sum '[Se16 S8 N16 Cl16]' _cell_volume [1374.9437] _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 [ Se Se0 8 0.0798 0.0965 0.0835 1 Se Se1 8 0.1915 0.2029 0.0001 1 S S2 8 0.0634 0.1205 0.7411 1 N N3 8 0.0116 0.0749 0.8838 1 N N4 8 0.1511 0.1846 0.7930 1 Cl Cl5 8 0.1748 0.5358 0.0732 1 Cl Cl6 8 0.2397 0.6608 0.3674 1 ]
1.70780005674553
Ricci_MP
Se2S(NCl)2
14.6897
14.6379
14.5567
14.4436
mp-567454
1
1153489536405783.2
1806776118530392.8
1781151166148871.2
977046737827166.8
data_[Nd1Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3825] _cell_length_b [4.3825] _cell_length_c [4.3825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NdGa3] _chemical_formula_sum '[Nd1 Ga3]' _cell_volume [84.1728] _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 [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Ga Ga1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
NdGa3
15.062
15.2569
15.2507
14.9899
mp-677013
0
586686994792346.5
562784099764382.7
506913891960940.8
424311470074901.0
data_[Na6Pb4S6Cl2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.9628] _cell_length_b [7.1794] _cell_length_c [10.0175] _cell_angle_alpha [90.0000] _cell_angle_beta [119.8181] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Na3Pb2S3ClO12] _chemical_formula_sum '[Na6 Pb4 S6 Cl2 O24]' _cell_volume [621.6617] _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 [ Na Na0 4 0.3395 0.5026 0.6752 1 Na Na1 2 0.2633 0.7500 0.0029 1 Pb Pb2 2 0.0106 0.2500 0.7591 1 Pb Pb3 2 0.2575 0.2500 0.2533 1 S S4 2 0.0331 0.2500 0.4126 1 S S5 2 0.3769 0.2500 0.9646 1 S S6 2 0.4134 0.7500 0.3818 1 Cl Cl7 2 0.0000 0.0000 0.0000 1 O O8 4 0.0832 0.0831 0.3578 1 O O9 4 0.2717 0.0822 0.9154 1 O O10 4 0.3584 0.5826 0.2803 1 O O11 2 0.1234 0.2500 0.5857 1 O O12 2 0.1345 0.7500 0.6451 1 O O13 2 0.3588 0.7500 0.4951 1 O O14 2 0.4117 0.2500 0.5360 1 O O15 2 0.4663 0.2500 0.8824 1 O O16 2 0.4808 0.2500 0.1345 1 ]
4.14829383530542
Ricci_MP
Na3Pb2S3ClO12
14.7684
14.7503
14.7049
14.6277
mp-7611
0
955564779595135.0
1241021224252514.5
1245223883466224.2
1153929325052682.2
data_[Li4Ca2Ge2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.1591] _cell_length_b [5.1591] _cell_length_c [6.8304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Li2CaGeO4] _chemical_formula_sum '[Li4 Ca2 Ge2 O8]' _cell_volume [181.8004] _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 0.0000 0.5000 0.2500 1 Ca Ca1 2 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 O O3 8 0.2037 0.7963 0.1446 1 ]
4.113504081040411
Ricci_MP
Li2CaGeO4
14.9803
15.0938
15.0952
15.0622
mp-764064
1
317418470094890.3
203308919245734.53
158724169728997.3
155560748769253.0
data_[Mn6O4F8] 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 [Pmn2_1] _cell_length_a [9.7871] _cell_length_b [4.7772] _cell_length_c [4.6731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Mn3(OF2)2] _chemical_formula_sum '[Mn6 O4 F8]' _cell_volume [218.4923] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1746 0.7109 0.9978 1 Mn Mn1 2 0.0000 0.2470 0.5301 1 O O2 4 0.1704 0.4395 0.6948 1 F F3 4 0.1613 0.0234 0.2894 1 F F4 2 0.0000 0.5223 0.1911 1 F F5 2 0.0000 0.9039 0.8154 1 ]
0.0
Ricci_MP
Mn3(OF2)2
14.5016
14.3082
14.2006
14.1919
mp-540591
0
117083525863478.31
85252551192032.88
73993001167844.55
68046850572407.56
data_[Na8Fe4H16C20N24O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.1737] _cell_length_b [11.9472] _cell_length_c [15.6334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Na2FeH4C5(N2O)3] _chemical_formula_sum '[Na8 Fe4 H16 C20 N24 O12]' _cell_volume [1153.0843] _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 0.0000 0.1212 1 Na Na1 4 0.0000 0.5000 0.2456 1 Fe Fe2 4 0.0005 0.2195 0.5000 1 H H3 8 0.0553 0.1221 0.2739 1 H H4 8 0.1856 0.1996 0.2116 1 C C5 8 0.1044 0.3196 0.4129 1 C C6 8 0.1540 0.8599 0.4117 1 C C7 4 0.2467 0.6838 0.5000 1 N N8 8 0.1664 0.3797 0.3587 1 N N9 8 0.2483 0.9043 0.3557 1 N N10 4 0.1023 0.1243 0.0000 1 N N11 4 0.2249 0.1426 0.5000 1 O O12 8 0.1714 0.1220 0.2309 1 O O13 4 0.1136 0.5950 0.0000 1 ]
2.76960186065466
Ricci_MP
Na2FeH4C5(N2O)3
14.0685
13.9307
13.8692
13.8328
mp-565320
0
255786684199265.47
372348151825564.4
417677538477583.75
364185363464885.94
data_[V16O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5424] _cell_length_b [7.0899] _cell_length_c [13.4971] _cell_angle_alpha [101.5533] _cell_angle_beta [96.6612] _cell_angle_gamma [107.5796] _symmetry_Int_Tables_number [2] _chemical_formula_structural [V8O15] _chemical_formula_sum '[V16 O30]' _cell_volume [486.4271] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.1726 0.1763 0.9489 1 V V1 2 0.1838 0.6810 0.9525 1 V V2 2 0.2096 0.5086 0.6923 1 V V3 2 0.2198 0.0125 0.6907 1 V V4 2 0.2603 0.3290 0.4397 1 V V5 2 0.2613 0.8281 0.4331 1 V V6 2 0.3081 0.6431 0.1775 1 V V7 2 0.3163 0.1590 0.1866 1 O O8 2 0.0021 0.8696 0.9197 1 O O9 2 0.0537 0.5075 0.8174 1 O O10 2 0.0670 0.2137 0.6547 1 O O11 2 0.0881 0.8277 0.5489 1 O O12 2 0.1238 0.5206 0.3912 1 O O13 2 0.1445 0.1460 0.2892 1 O O14 2 0.1908 0.8466 0.1060 1 O O15 2 0.2032 0.4600 0.0217 1 O O16 2 0.3258 0.1914 0.8438 1 O O17 2 0.3503 0.8109 0.7429 1 O O18 2 0.3819 0.5083 0.5772 1 O O19 2 0.4011 0.1330 0.4742 1 O O20 2 0.4246 0.8273 0.3176 1 O O21 2 0.4597 0.4512 0.2189 1 O O22 2 0.4852 0.2014 0.0489 1 ]
0.5770037890593701
Ricci_MP
V8O15
14.4079
14.5709
14.6208
14.5613
mp-2026
0
1644518881201364.8
2312625983297711.0
2368644820577713.0
1622551810156928.0
data_[Pr1Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8654] _cell_length_b [4.8654] _cell_length_c [4.8654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PrTl3] _chemical_formula_sum '[Pr1 Tl3]' _cell_volume [115.1725] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1 Tl Tl1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
PrTl3
15.216
15.3641
15.3745
15.2102
mp-505789
0
335733133216230.06
429215356117085.2
471386063039676.5
470891258461221.44
data_[Ce4Ni14P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.7591] _cell_length_b [9.1497] _cell_length_c [10.3528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Ce2Ni7P4] _chemical_formula_sum '[Ce4 Ni14 P8]' _cell_volume [356.0763] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0611 0.0002 1 Ce Ce1 2 0.0000 0.4410 0.7788 1 Ni Ni2 2 0.0000 0.0800 0.3089 1 Ni Ni3 2 0.0000 0.1928 0.5672 1 Ni Ni4 2 0.0000 0.4005 0.0784 1 Ni Ni5 2 0.0000 0.4407 0.4755 1 Ni Ni6 2 0.0000 0.7554 0.8995 1 Ni Ni7 2 0.0000 0.7775 0.6674 1 Ni Ni8 2 0.0000 0.8147 0.2643 1 P P9 2 0.0000 0.0259 0.7184 1 P P10 2 0.0000 0.3168 0.2834 1 P P11 2 0.0000 0.6554 0.0881 1 P P12 2 0.0000 0.6891 0.4652 1 ]
0.0
Ricci_MP
Ce2Ni7P4
14.526
14.6327
14.6734
14.6729
mp-853251
1
377976263676052.94
349891084393760.94
297656744186037.75
232259598682276.28
data_[Li2V2P6H2O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.6969] _cell_length_b [4.9874] _cell_length_c [11.8264] _cell_angle_alpha [90.0000] _cell_angle_beta [126.1625] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [LiVP3HO10] _chemical_formula_sum '[Li2 V2 P6 H2 O20]' _cell_volume [414.1424] _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 0.5000 0.3960 0.2500 1 V V1 2 0.0000 0.5000 0.0000 1 P P2 4 0.2654 0.0080 0.5305 1 P P3 2 0.0000 0.2380 0.7500 1 H H4 2 0.5000 0.0000 0.0000 1 O O5 4 0.0855 0.4040 0.6926 1 O O6 4 0.1507 0.0321 0.8629 1 O O7 4 0.1890 0.1817 0.0873 1 O O8 4 0.2430 0.3052 0.5505 1 O O9 4 0.4713 0.0642 0.0865 1 ]
2.25039505091393
Ricci_MP
LiVP3HO10
14.5775
14.5439
14.4737
14.366
mp-775574
0
208751168163301.12
171821261337543.38
146378797596019.7
48263359478256.086
data_[Na16Mn8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7470] _cell_length_b [5.4780] _cell_length_c [15.4297] _cell_angle_alpha [90.0000] _cell_angle_beta [123.7062] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2MnO2] _chemical_formula_sum '[Na16 Mn8 O16]' _cell_volume [615.0459] _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 4 0.0913 0.0075 0.8069 1 Na Na1 4 0.1354 0.5897 0.9566 1 Na Na2 4 0.3568 0.5090 0.2360 1 Na Na3 4 0.3996 0.0716 0.3649 1 Mn Mn4 4 0.1491 0.0048 0.1117 1 Mn Mn5 4 0.3741 0.0439 0.0291 1 O O6 4 0.1109 0.1739 0.9699 1 O O7 4 0.1359 0.2352 0.2078 1 O O8 4 0.3675 0.6985 0.6333 1 O O9 4 0.3746 0.6927 0.4193 1 ]
0.57489490681022
Ricci_MP
Na2MnO2
14.3196
14.2351
14.1655
13.6836
mp-32580
0
45206555082031.78
58942051316184.59
65058787341187.805
94274620747399.77
data_[Ga8Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.2177] _cell_length_b [4.1756] _cell_length_c [14.8607] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8529] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ga2Te3] _chemical_formula_sum '[Ga8 Te12]' _cell_volume [873.9735] _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 2 0.1807 0.0000 0.5321 1 Ga Ga1 2 0.1952 0.5000 0.2762 1 Ga Ga2 2 0.4270 0.5000 0.1652 1 Ga Ga3 2 0.4459 0.5000 0.6511 1 Te Te4 2 0.0009 0.5000 0.2634 1 Te Te5 2 0.2460 0.5000 0.1135 1 Te Te6 2 0.2498 0.5000 0.6323 1 Te Te7 2 0.2646 0.0000 0.3774 1 Te Te8 2 0.4926 0.0000 0.7544 1 Te Te9 2 0.4973 0.5000 0.4844 1 ]
0.0
Ricci_MP
Ga2Te3
13.6552
13.7704
13.8133
13.9744
mp-20822
0
25225564027530.047
52158516969507.086
84487797766458.42
132452146424827.31
data_[Tb2Mn2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9309] _cell_length_b [3.9309] _cell_length_c [7.1823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TbMnSi] _chemical_formula_sum '[Tb2 Mn2 Si2]' _cell_volume [110.9784] _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 [ Tb Tb0 2 0.0000 0.5000 0.3293 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.8005 1 ]
0.0
Ricci_MP
TbMnSi
13.4018
13.7173
13.9268
14.1221
mp-642331
1
14424047025649.89
41531477294732.03
92294455257436.36
76295909463613.27
data_[Ca76In32N28] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [14.7649] _cell_length_b [14.7649] _cell_length_c [14.7649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca19In8N7] _chemical_formula_sum '[Ca76 In32 N28]' _cell_volume [3218.8027] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 48 0.0000 0.1635 0.3365 1 Ca Ca1 24 0.0000 0.0000 0.1665 1 Ca Ca2 4 0.0000 0.0000 0.5000 1 In In3 32 0.1747 0.1747 0.1747 1 N N4 24 0.0000 0.0000 0.3262 1 N N5 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ca19In8N7
13.1591
13.6184
13.9652
13.8825
mp-637232
1
1614437697569.763
670467238769.265
17827798341773.82
64909804954043.31
data_[Ta4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4749] _cell_length_b [3.4749] _cell_length_c [27.3609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TaSe2] _chemical_formula_sum '[Ta4 Se8]' _cell_volume [286.1176] _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 [ Ta Ta0 2 0.6667 0.3333 0.2502 1 Ta Ta1 1 0.3333 0.6667 0.0000 1 Ta Ta2 1 0.6667 0.3333 0.5000 1 Se Se3 2 0.0000 0.0000 0.1887 1 Se Se4 2 0.0000 0.0000 0.3116 1 Se Se5 2 0.3333 0.6667 0.4386 1 Se Se6 2 0.6667 0.3333 0.9386 1 ]
0.0
Ricci_MP
TaSe2
12.208
11.8264
13.2511
13.8123
mp-768774
0
533590524587532.0
653593502368498.4
625357560093905.5
537198573965932.0
data_[Li4Bi16B12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3318] _cell_length_b [9.1449] _cell_length_c [12.4033] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6994] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiBi4B3O11] _chemical_formula_sum '[Li4 Bi16 B12 O44]' _cell_volume [1043.3477] _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 0.1121 0.2500 1 Bi Bi1 8 0.1128 0.2868 0.5787 1 Bi Bi2 8 0.2395 0.1597 0.8324 1 B B3 8 0.1557 0.0174 0.0738 1 B B4 4 0.0000 0.4679 0.7500 1 O O5 8 0.0528 0.4656 0.1646 1 O O6 8 0.0917 0.0454 0.6559 1 O O7 8 0.1547 0.1653 0.0520 1 O O8 8 0.2011 0.2077 0.2946 1 O O9 8 0.2145 0.0817 0.5064 1 O O10 4 0.0000 0.3134 0.7500 1 ]
3.5047037899406304
Ricci_MP
LiBi4B3O11
14.7272
14.8153
14.7961
14.7301
mp-697242
1
247480375414080.25
211270569467497.47
188041780571526.75
165312552307211.75
data_[H90C36N18O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [11.6043] _cell_length_b [11.6043] _cell_length_c [13.8765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [H5C2NO] _chemical_formula_sum '[H90 C36 N18 O18]' _cell_volume [1618.2677] _cell_formula_units_Z [18] 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 18 0.0329 0.1848 0.1339 1 H H1 18 0.0502 0.1912 0.2615 1 H H2 18 0.0789 0.2407 0.9517 1 H H3 18 0.1836 0.4214 0.6023 1 H H4 18 0.2169 0.4396 0.8770 1 C C5 18 0.0004 0.3322 0.2043 1 C C6 18 0.1354 0.4608 0.8680 1 N N7 18 0.1003 0.6719 0.0874 1 O O8 18 0.0047 0.2390 0.4968 1 ]
4.96969666850338
Ricci_MP
H5C2NO
14.3935
14.3248
14.2743
14.2183
mp-617170
0
190833737691015.4
151241135305139.25
122765750847253.31
93947956688330.62
data_[Fe4C20O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.8828] _cell_length_b [6.8477] _cell_length_c [9.4157] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9912] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Fe(CO)5] _chemical_formula_sum '[Fe4 C20 O20]' _cell_volume [728.6893] _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 4 0.0000 0.1669 0.2500 1 C C1 8 0.0823 0.3025 0.4118 1 C C2 8 0.1289 0.1641 0.1832 1 C C3 4 0.0000 0.0954 0.7500 1 O O4 8 0.1355 0.3912 0.5160 1 O O5 8 0.2104 0.1608 0.1406 1 O O6 4 0.0000 0.2650 0.7500 1 ]
3.4928940493453897
Ricci_MP
Fe(CO)5
14.2807
14.1797
14.0891
13.9729
mp-973464
0
684873265799605.2
1029073107176901.0
938393983556424.6
496369659251686.0
data_[La2Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0704] _cell_length_b [5.0704] _cell_length_c [10.1068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LaEr3] _chemical_formula_sum '[La2 Er6]' _cell_volume [259.8312] _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 0.0000 0.0000 1 Er Er1 4 0.0000 0.5000 0.2500 1 Er Er2 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
LaEr3
14.8356
15.0124
14.9724
14.6958
mp-770645
1
325067765578935.75
762153826085968.1
1223663920878505.8
1843903719875552.8
data_[Li16Hf2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [5.7235] _cell_length_b [5.7235] _cell_length_c [10.9114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [185] _chemical_formula_structural [Li8HfO6] _chemical_formula_sum '[Li16 Hf2 O12]' _cell_volume [309.5529] _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 6 0.0000 0.3221 0.2685 1 Li Li1 6 0.0000 0.4093 0.6273 1 Li Li2 4 0.3333 0.6667 0.4073 1 Hf Hf3 2 0.0000 0.0000 0.4956 1 O O4 6 0.0000 0.3294 0.4485 1 O O5 4 0.3333 0.6667 0.2129 1 O O6 2 0.0000 0.0000 0.1767 1 ]
3.90110562432118
Ricci_MP
Li8HfO6
14.512
14.882
15.0877
15.2657
mp-36329
1
965943320075610.4
962312278428229.4
850216193052637.6
681110470258926.0
data_[Sr3U3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9457] _cell_length_b [3.9457] _cell_length_c [18.7700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrUO4] _chemical_formula_sum '[Sr3 U3 O12]' _cell_volume [253.0767] _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 [ Sr Sr0 3 -0.0000 -0.0000 0.5000 1 U U1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1061 1 O O3 6 0.0000 0.0000 0.3590 1 ]
1.91939577764089
Ricci_MP
SrUO4
14.985
14.9833
14.9295
14.8332
mp-982243
0
94761017346969.14
148797156581917.84
128722696845057.42
61261684590328.375
data_[Y6Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.8807] _cell_length_b [6.8807] _cell_length_c [5.6007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Y3Sn] _chemical_formula_sum '[Y6 Sn2]' _cell_volume [229.6327] _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 6 0.1711 0.3423 0.2500 1 Sn Sn1 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
Y3Sn
13.9766
14.1726
14.1097
13.7872
mp-1392
1
983515238719246.0
1999894044793528.0
2822738917882530.5
3553670463976131.5
data_[Zn8P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8969] _cell_length_b [7.3267] _cell_length_c [7.6118] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3620] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [ZnP2] _chemical_formula_sum '[Zn8 P16]' _cell_volume [484.6758] _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 [ Zn Zn0 4 0.0807 0.2469 0.8940 1 Zn Zn1 4 0.3925 0.5961 0.7245 1 P P2 4 0.0780 0.7440 0.3954 1 P P3 4 0.2351 0.5195 0.9409 1 P P4 4 0.2420 0.5161 0.4276 1 P P5 4 0.3746 0.5731 0.2164 1 ]
0.7456055234559301
Ricci_MP
ZnP2
14.9928
15.301
15.4507
15.5507
mp-767119
0
447806343848518.7
619567487197745.2
703800266146342.2
673244950232320.6
data_[Li3Mn3O5F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8184] _cell_length_b [5.9059] _cell_length_c [5.9880] _cell_angle_alpha [60.6119] _cell_angle_beta [60.9293] _cell_angle_gamma [62.8938] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li3Mn3O5F3] _chemical_formula_sum '[Li3 Mn3 O5 F3]' _cell_volume [150.1914] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.2521 0.2307 0.2519 1 Li Li1 1 0.6297 0.6197 0.1292 1 Li Li2 1 0.9862 0.0227 0.0045 1 Mn Mn3 1 0.1255 0.6254 0.6248 1 Mn Mn4 1 0.6316 0.1301 0.6185 1 Mn Mn5 1 0.6381 0.6137 0.6119 1 O O6 1 0.3866 0.8286 0.4153 1 O O7 1 0.3967 0.3767 0.8228 1 O O8 1 0.8388 0.3867 0.4031 1 O O9 1 0.8584 0.8725 0.4226 1 O O10 1 0.8618 0.4239 0.8359 1 F F11 1 0.3825 0.3808 0.3591 1 F F12 1 0.4001 0.8710 0.8563 1 F F13 1 0.8620 0.8676 0.8940 1 ]
0.78519808697223
Ricci_MP
Li3Mn3O5F3
14.6511
14.7921
14.8474
14.8282
mp-557862
0
536881493746043.2
913965972584763.2
1178956721839316.0
1398798858058848.2
data_[Ba2Ag4Hg4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.9847] _cell_length_b [6.9847] _cell_length_c [7.1584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [BaAg2(HgO2)2] _chemical_formula_sum '[Ba2 Ag4 Hg4 O8]' _cell_volume [349.2317] _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 [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.5000 1 Hg Hg2 4 0.0000 0.5000 0.2217 1 O O3 8 0.2070 0.2930 0.7898 1 ]
1.34130353322712
Ricci_MP
BaAg2(HgO2)2
14.7299
14.9609
15.0715
15.1458
mp-771527
1
67195603493243.69
98608165706933.31
104320823127635.5
128757030355496.3
data_[Mn9Fe3Ni6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.5639] _cell_length_b [8.5639] _cell_length_c [20.5128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Mn3FeNi2(PO4)6] _chemical_formula_sum '[Mn9 Fe3 Ni6 P18 O72]' _cell_volume [1302.8647] _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 0.1420 1 Mn Mn1 3 0.0000 0.0000 0.3587 1 Mn Mn2 3 0.0000 0.0000 0.6421 1 Fe Fe3 3 0.0000 0.0000 0.8572 1 Ni Ni4 3 0.0000 0.0000 0.5008 1 Ni Ni5 3 0.0000 0.0000 0.9993 1 P P6 9 0.0001 0.2951 0.7492 1 P P7 9 0.0426 0.6673 0.9177 1 O O8 9 0.0014 0.1998 0.8114 1 O O9 9 0.0034 0.8105 0.3133 1 O O10 9 0.0171 0.1782 0.4236 1 O O11 9 0.0179 0.8339 0.9263 1 O O12 9 0.1343 0.4675 0.3532 1 O O13 9 0.1380 0.6684 0.8546 1 O O14 9 0.1676 0.4884 0.7412 1 O O15 9 0.1715 0.6894 0.2426 1 ]
0.0
Ricci_MP
Mn3FeNi2(PO4)6
13.8273
13.9939
14.0184
14.1098
mp-867739
1
205881705704055.56
587120953136408.2
1133658283778295.2
2131121759515696.0
data_[Nb6Ge2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [5.8240] _cell_length_b [5.8240] _cell_length_c [13.6596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Nb3GeS6] _chemical_formula_sum '[Nb6 Ge2 S12]' _cell_volume [401.2422] _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 4 0.3333 0.6667 0.7500 1 Nb Nb1 2 0.0000 0.0000 0.2500 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 S S3 12 0.0000 0.3343 0.1351 1 ]
0.0
Ricci_MP
Nb3GeS6
14.3136
14.7687
15.0545
15.3286
mp-697278
0
143409662821193.12
95666557721358.64
71211049468860.48
55133222278817.47
data_[Na4Ca4Al4H8O4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6710] _cell_length_b [5.6027] _cell_length_c [16.2850] _cell_angle_alpha [90.0000] _cell_angle_beta [95.9326] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaCaAlH2OF6] _chemical_formula_sum '[Na4 Ca4 Al4 H8 O4 F24]' _cell_volume [514.6494] _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 0.2537 0.1432 0.2475 1 Ca Ca1 4 0.1954 0.6710 0.0977 1 Al Al2 4 0.2807 0.6783 0.3610 1 H H3 4 0.2518 0.1788 0.0098 1 H H4 4 0.2961 0.1118 0.4488 1 O O5 4 0.1921 0.1627 0.4909 1 F F6 4 0.0119 0.6343 0.8445 1 F F7 4 0.0954 0.0864 0.8423 1 F F8 4 0.2644 0.6614 0.4714 1 F F9 4 0.3139 0.6997 0.2498 1 F F10 4 0.4399 0.0135 0.1274 1 F F11 4 0.4440 0.5305 0.8747 1 ]
6.60020278939458
Ricci_MP
NaCaAlH2OF6
14.1566
13.9808
13.8525
13.7414
mp-760819
0
113466518812565.62
82316639688638.3
103220739534002.31
117585337507324.23
data_[Li4Ag8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6095] _cell_length_b [5.4872] _cell_length_c [16.0845] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8127] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiAg2F6] _chemical_formula_sum '[Li4 Ag8 F24]' _cell_volume [493.9935] _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 0.1568 0.0378 0.4326 1 Ag Ag1 4 0.2418 0.5142 0.2549 1 Ag Ag2 4 0.2991 0.5282 0.5769 1 F F3 4 0.0092 0.1465 0.8268 1 F F4 4 0.0756 0.1434 0.6551 1 F F5 4 0.0795 0.7368 0.0061 1 F F6 4 0.3935 0.2394 0.9784 1 F F7 4 0.4245 0.6712 0.3531 1 F F8 4 0.4693 0.6749 0.1831 1 ]
0.1085053931417499
Ricci_MP
LiAg2F6
14.0549
13.9155
14.0138
14.0704
mp-559613
1
248473630920561.5
614160567182014.4
991431380757126.0
1386987443962665.8
data_[K24Se8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [8.2752] _cell_length_b [8.2752] _cell_length_c [17.7710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [K6Se2O9] _chemical_formula_sum '[K24 Se8 O36]' _cell_volume [1216.9389] _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 0.0001 0.9563 0.8959 1 K K1 8 0.0020 0.4756 0.3728 1 K K2 8 0.2094 0.2243 0.7536 1 Se Se3 4 0.2340 0.2340 0.0000 1 Se Se4 4 0.2457 0.7543 0.7500 1 O O5 8 0.0358 0.2648 0.9859 1 O O6 8 0.0468 0.3010 0.5016 1 O O7 8 0.1624 0.7909 0.3266 1 O O8 8 0.2421 0.7525 0.6466 1 O O9 4 0.0951 0.9049 0.7500 1 ]
1.63179866162455
Ricci_MP
K6Se2O9
14.3953
14.7883
14.9963
15.1421