Datasets:
c-bone
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ricci_pf_2

Dataset card Data Studio Files
xet
Community
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-1358
1
420774415635817.06
128933439412210.92
3441008697234.6465
346679558264327.06
data_[Dy8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5826] _cell_length_b [7.5826] _cell_length_c [7.5826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [DyIr2] _chemical_formula_sum '[Dy8 Ir16]' _cell_volume [435.9651] _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 [ Dy Dy0 8 0.0000 0.0000 0.0000 1 Ir Ir1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
DyIr2
14.624
14.1104
12.5367
14.5399
mp-849754
1
422072207223011.2
564762295722017.2
404610786941319.75
258851388070908.75
data_[Li4Cu2P8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6932] _cell_length_b [9.0590] _cell_length_c [8.4153] _cell_angle_alpha [90.0000] _cell_angle_beta [121.5471] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li2Cu(PO3)4] _chemical_formula_sum '[Li4 Cu2 P8 O24]' _cell_volume [499.8065] _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 0.2389 0.6961 0.3546 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 P P2 4 0.1873 0.2137 0.3655 1 P P3 4 0.4359 0.0850 0.7586 1 O O4 4 0.0336 0.1137 0.2111 1 O O5 4 0.0776 0.1732 0.9101 1 O O6 4 0.3391 0.1129 0.5372 1 O O7 4 0.3394 0.6154 0.6431 1 O O8 4 0.3419 0.2235 0.8122 1 O O9 4 0.3555 0.5583 0.2771 1 ]
0.17880600334406
Ricci_MP
Li2Cu(PO3)4
14.6254
14.7519
14.607
14.4131
mp-18654
0
62900459240577.32
178648920232574.84
244094865060002.47
246638281978888.62
data_[Cr18Ga24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0573] _cell_length_b [7.8567] _cell_length_c [7.8664] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8005] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cr3Ga4] _chemical_formula_sum '[Cr18 Ga24]' _cell_volume [600.9558] _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 [ Cr Cr0 8 0.1461 0.1855 0.8574 1 Cr Cr1 4 0.0058 0.5000 0.3378 1 Cr Cr2 4 0.2300 0.0000 0.6609 1 Cr Cr3 2 0.0000 0.0000 0.0000 1 Ga Ga4 8 0.0996 0.2886 0.1552 1 Ga Ga5 8 0.1518 0.3038 0.5591 1 Ga Ga6 4 0.0477 0.0000 0.3516 1 Ga Ga7 4 0.2130 0.5000 0.9021 1 ]
0.0
Ricci_MP
Cr3Ga4
13.7987
14.252
14.3876
14.3921
mp-770071
1
556610407514573.6
743374552198523.6
706847092924719.1
447238236216075.6
data_[Li2Al4Fe2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.9054] _cell_length_b [8.5329] _cell_length_c [5.3222] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3048] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiAl2FeO6] _chemical_formula_sum '[Li2 Al4 Fe2 O12]' _cell_volume [210.2490] _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 0.0000 0.5000 0.5000 1 Al Al1 4 0.0000 0.3321 0.0000 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 O O3 8 0.2386 0.8374 0.1961 1 O O4 4 0.2350 0.5000 0.1954 1 ]
0.7500954017928301
Ricci_MP
LiAl2FeO6
14.7456
14.8712
14.8493
14.6505
mp-775154
0
86058448706113.69
82167580336541.11
87836722167949.47
95092223612460.88
data_[Li12Mn12F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.7593] _cell_length_b [9.2321] _cell_length_c [11.3829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiMnF4] _chemical_formula_sum '[Li12 Mn12 F48]' _cell_volume [920.5062] _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 [ Li Li0 8 0.1705 0.5000 0.0000 1 Li Li1 4 0.0000 0.1736 0.2500 1 Mn Mn2 8 0.0000 0.1474 0.5717 1 Mn Mn3 4 0.0000 0.4266 0.7500 1 F F4 16 0.2074 0.1413 0.5734 1 F F5 8 0.0000 0.0768 0.0982 1 F F6 8 0.0000 0.3734 0.5603 1 F F7 8 0.2082 0.4205 0.7500 1 F F8 4 0.0000 0.2035 0.7500 1 F F9 4 0.0000 0.3703 0.2500 1 ]
1.70740549167956
Ricci_MP
LiMnF4
13.9348
13.9147
13.9437
13.9781
mp-8580
1
945728007688374.4
1913213429585780.8
2654780498046951.0
3189914186457828.5
data_[Ca2P4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0604] _cell_length_b [4.0604] _cell_length_c [9.7030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(PRh)2] _chemical_formula_sum '[Ca2 P4 Rh4]' _cell_volume [159.9696] _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 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.3837 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ca(PRh)2
14.9758
15.2818
15.424
15.5038
mp-973229
0
333949559732565.6
243730806628227.2
128375334783307.06
72443644225643.05
data_[Sc1Nb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.0656] _cell_length_b [3.0656] _cell_length_c [5.0722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ScNb] _chemical_formula_sum '[Sc1 Nb1]' _cell_volume [41.2829] _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 [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
ScNb
14.5237
14.3869
14.1085
13.86
mp-31818
1
78962547681674.8
232810416832828.16
261287242177061.9
207214816769526.0
data_[Fe6P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5366] _cell_length_b [5.1335] _cell_length_c [15.7363] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2099] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Fe3(PO4)4] _chemical_formula_sum '[Fe6 P8 O32]' _cell_volume [633.7953] _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 4 0.1768 0.5928 0.6970 1 Fe Fe1 2 0.5000 0.0000 0.5000 1 P P2 4 0.0784 0.5595 0.8843 1 P P3 4 0.4754 0.5039 0.3522 1 O O4 4 0.0246 0.1915 0.1194 1 O O5 4 0.0296 0.6694 0.1028 1 O O6 4 0.1042 0.5119 0.7937 1 O O7 4 0.2510 0.5683 0.9671 1 O O8 4 0.3141 0.5987 0.2709 1 O O9 4 0.3697 0.0235 0.1752 1 O O10 4 0.4493 0.2211 0.3778 1 O O11 4 0.4866 0.1827 0.0635 1 ]
0.0
Ricci_MP
Fe3(PO4)4
13.8974
14.367
14.4171
14.3164
mp-676664
1
49480891704973.98
48016458323553.695
28081018286534.64
21871397805899.4
data_[K2Ba4Dy2Bi4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.8039] _cell_length_b [6.8039] _cell_length_c [15.8734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [KBa2DyBi2O9] _chemical_formula_sum '[K2 Ba4 Dy2 Bi4 O18]' _cell_volume [636.3861] _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 0.3333 0.6667 0.1574 1 Ba Ba1 2 0.0000 0.0000 0.2801 1 Ba Ba2 2 0.3333 0.6667 0.6391 1 Dy Dy3 2 0.3333 0.6667 0.4099 1 Bi Bi4 2 0.3333 0.6667 0.9417 1 Bi Bi5 1 0.0000 0.0000 0.0000 1 Bi Bi6 1 0.0000 0.0000 0.5000 1 O O7 6 0.1358 0.2717 0.5850 1 O O8 6 0.2176 0.7824 0.2960 1 O O9 3 0.0000 0.5000 0.0000 1 O O10 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
KBa2DyBi2O9
13.6944
13.6814
13.4484
13.3399
mp-20882
1
27355023523003.51
33626096585831.31
69687254238154.25
139610103200127.23
data_[Ce4B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8264] _cell_length_b [5.1121] _cell_length_c [8.2308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CeBO3] _chemical_formula_sum '[Ce4 B4 O12]' _cell_volume [245.1549] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2435 0.7500 0.0858 1 B B1 4 0.0794 0.7500 0.7405 1 O O2 8 0.0851 0.5166 0.8256 1 O O3 4 0.0905 0.7500 0.5735 1 ]
0.00400007342742
Ricci_MP
CeBO3
13.437
13.5267
13.8432
14.1449
mp-722280
1
248292406880221.3
138495249078452.88
9149531160358.771
3583347637219.364
data_[Li4Cu4H16Cl12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1909] _cell_length_b [11.2298] _cell_length_c [9.3136] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6078] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiCuH4Cl3O2] _chemical_formula_sum '[Li4 Cu4 H16 Cl12 O8]' _cell_volume [617.1705] _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 0.4400 0.0166 0.3370 1 Cu Cu1 4 0.1684 0.5091 0.3840 1 H H2 4 0.1130 0.1473 0.3846 1 H H3 4 0.1938 0.6067 0.9632 1 H H4 4 0.2038 0.2008 0.2604 1 H H5 4 0.3909 0.6887 0.9492 1 Cl Cl6 4 0.1089 0.6153 0.5839 1 Cl Cl7 4 0.2048 0.1014 0.6819 1 Cl Cl8 4 0.4559 0.6317 0.3782 1 O O9 4 0.1700 0.1253 0.3018 1 O O10 4 0.3582 0.6067 0.9763 1 ]
0.29499861242626
Ricci_MP
LiCuH4Cl3O2
14.395
14.1414
12.9614
12.5543
mp-30220
0
49573754588132.59
122280304246077.12
211397533984248.38
355491740609228.4
data_[Ba12P12I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.5579] _cell_length_b [4.5936] _cell_length_c [14.3523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba3P3I2] _chemical_formula_sum '[Ba12 P12 I8]' _cell_volume [1157.5712] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1299 0.7500 0.3840 1 Ba Ba1 4 0.1442 0.2500 0.0418 1 Ba Ba2 4 0.1596 0.2500 0.7110 1 P P3 4 0.2111 0.2500 0.2531 1 P P4 4 0.2144 0.7500 0.8734 1 P P5 4 0.2252 0.2500 0.5040 1 I I6 4 0.0086 0.7500 0.1345 1 I I7 4 0.0299 0.7500 0.6130 1 ]
0.0
Ricci_MP
Ba3P3I2
13.6953
14.0874
14.3251
14.5508
mp-777469
0
699657869152412.1
952753262798828.4
1095628809954660.8
1163842535316469.5
data_[V8O16] 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 [Cmcm] _cell_length_a [5.6907] _cell_length_b [8.5027] _cell_length_c [6.2735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [VO2] _chemical_formula_sum '[V8 O16]' _cell_volume [303.5545] _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 [ V V0 4 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.3549 0.2500 1 O O2 8 0.0000 0.2357 0.0346 1 O O3 8 0.2354 0.0252 0.7500 1 ]
0.71469339139097
Ricci_MP
VO2
14.8449
14.979
15.0397
15.0659
mp-755183
1
2346260869786533.0
3701006213065737.5
4642273678789719.0
5638263798775982.0
data_[Dy3Tl3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5040] _cell_length_b [3.5040] _cell_length_c [19.5408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyTlO2] _chemical_formula_sum '[Dy3 Tl3 O6]' _cell_volume [207.7838] _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 [ Dy Dy0 3 -0.0000 -0.0000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.2237 1 ]
1.5399058183293302
Ricci_MP
DyTlO2
15.3704
15.5683
15.6667
15.7511
mp-9210
1
543108152987716.7
576548373879073.1
416747234180634.2
504131198536548.25
data_[La4Pd8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.9984] _cell_length_b [5.9984] _cell_length_c [10.3931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [La(PdO2)2] _chemical_formula_sum '[La4 Pd8 O16]' _cell_volume [373.9477] _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 [ La La0 4 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.0000 0.2500 0.6250 1 O O2 16 0.1524 0.2956 0.4513 1 ]
0.0
Ricci_MP
La(PdO2)2
14.7349
14.7608
14.6199
14.7025
mp-773259
1
89145359876619.61
61240223043577.22
25547092262095.34
5780396450629.888
data_[Mn6Cr10O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.0945] _cell_length_b [5.8128] _cell_length_c [8.8789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2433] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mn3Cr5O16] _chemical_formula_sum '[Mn6 Cr10 O32]' _cell_volume [520.9816] _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 0.0851 0.2532 0.2883 1 Mn Mn1 2 0.1713 0.0000 0.7870 1 Cr Cr2 4 0.4197 0.2511 0.7928 1 Cr Cr3 2 0.1670 0.5000 0.0133 1 Cr Cr4 2 0.3301 0.0000 0.5113 1 Cr Cr5 2 0.3359 0.5000 0.2958 1 O O6 4 0.0835 0.2553 0.8961 1 O O7 4 0.2383 0.2854 0.1623 1 O O8 4 0.2616 0.2159 0.6607 1 O O9 4 0.4138 0.2481 0.3956 1 O O10 2 0.0038 0.0000 0.1834 1 O O11 2 0.0043 0.0000 0.6830 1 O O12 2 0.0213 0.5000 0.1616 1 O O13 2 0.1629 0.5000 0.4008 1 O O14 2 0.1693 0.0000 0.3988 1 O O15 2 0.3277 0.5000 0.8926 1 O O16 2 0.3307 0.0000 0.9015 1 O O17 2 0.4723 0.0000 0.6631 1 ]
0.0
Ricci_MP
Mn3Cr5O16
13.9501
13.787
13.4073
12.762
mp-540342
0
169200423408137.84
425303472980890.5
604979423671741.4
573235072792529.8
data_[Fe4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0656] _cell_length_b [8.4372] _cell_length_c [6.9836] _cell_angle_alpha [90.0000] _cell_angle_beta [118.9828] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [FeP2O7] _chemical_formula_sum '[Fe4 P8 O28]' _cell_volume [518.8082] _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 0.3061 0.5000 1 P P1 4 0.1903 0.5000 0.9487 1 P P2 4 0.2343 0.0000 0.5750 1 O O3 8 0.1154 0.3469 0.8253 1 O O4 8 0.1405 0.1502 0.4996 1 O O5 4 0.1383 0.5000 0.4904 1 O O6 4 0.1406 0.0000 0.9865 1 O O7 4 0.1685 0.5000 0.1611 1 ]
0.0
Ricci_MP
FeP2O7
14.2284
14.6287
14.7817
14.7583
mp-769942
1
112138179174344.38
297965315114110.06
551167460798300.8
1014000020800148.8
data_[Li4Mn4B4O12] 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 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 [5.5993] _cell_length_b [7.6994] _cell_length_c [7.5043] _cell_angle_alpha [90.0000] _cell_angle_beta [116.8871] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiMnBO3] _chemical_formula_sum '[Li4 Mn4 B4 O12]' _cell_volume [288.5455] _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 0.1450 0.5615 0.4084 1 Mn Mn1 4 0.4005 0.2494 0.2572 1 B B2 4 0.1973 0.6277 0.8058 1 O O3 4 0.0566 0.1280 0.7138 1 O O4 4 0.2688 0.5126 0.6934 1 O O5 4 0.3912 0.7498 0.9224 1 ]
2.6076941266876603
Ricci_MP
LiMnBO3
14.0498
14.4742
14.7413
15.006
mp-568080
0
61653006211417.37
195756652593172.97
341123284619927.75
404682693240389.94
data_[Ce4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.0360] _cell_length_b [6.3915] _cell_length_c [10.0260] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7712] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CeP2] _chemical_formula_sum '[Ce4 P8]' _cell_volume [247.6335] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0786 0.6822 0.8620 1 P P1 4 0.3011 0.1302 0.9492 1 P P2 4 0.4630 0.6498 0.1712 1 ]
0.0
Ricci_MP
CeP2
13.79
14.2917
14.5329
14.6071
mp-23752
1
1109839189932381.6
2243494515979307.2
3353486409862614.0
4674813275269112.0
data_[Cs4Mg2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3239] _cell_length_b [4.3239] _cell_length_c [14.9713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2MgH4] _chemical_formula_sum '[Cs4 Mg2 H8]' _cell_volume [279.9069] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3552 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.0000 0.1308 1 H H3 4 0.0000 0.5000 0.0000 1 ]
3.00299390002188
Ricci_MP
Cs2MgH4
15.0453
15.3509
15.5255
15.6698
mp-972965
1
153335620679819.38
111070233339176.2
85948492163339.1
63761508125226.12
data_[Gd4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6648] _cell_length_b [5.6648] _cell_length_c [5.6648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdF3] _chemical_formula_sum '[Gd4 F12]' _cell_volume [181.7861] _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 [ Gd Gd0 4 0.0000 0.0000 0.0000 1 F F1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.5000 1 ]
2.871794338395906
Ricci_MP
GdF3
14.1856
14.0456
13.9342
13.8046
mp-978494
1
1394318479529300.2
1774856303650026.2
2005136953782974.0
2049869942380242.8
data_[Si1Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6496] _cell_length_b [4.6496] _cell_length_c [4.6496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiSn3] _chemical_formula_sum '[Si1 Sn3]' _cell_volume [100.5201] _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 [ Si Si0 1 0.0000 0.0000 0.0000 1 Sn Sn1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
SiSn3
15.1444
15.2492
15.3021
15.3117
mp-20819
0
294478329632892.7
525207153731746.2
655663801544453.1
712740792175088.8
data_[Er4Ge4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.3284] _cell_length_b [7.1537] _cell_length_c [5.6041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErGePd2] _chemical_formula_sum '[Er4 Ge4 Pd8]' _cell_volume [293.7937] _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 [ Er Er0 4 0.0249 0.2500 0.6443 1 Ge Ge1 4 0.1216 0.7500 0.8589 1 Pd Pd2 8 0.1828 0.0513 0.0880 1 ]
0.0
Ricci_MP
ErGePd2
14.4691
14.7203
14.8167
14.8529
mp-849533
0
561230620588225.0
569485786677244.6
591493574969907.5
620680270980943.2
data_[Ti8O16] 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 [Pnma] _cell_length_a [9.5964] _cell_length_b [3.0168] _cell_length_c [11.0478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti8 O16]' _cell_volume [319.8412] _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 [ Ti Ti0 4 0.0175 0.7500 0.3683 1 Ti Ti1 4 0.2361 0.2500 0.1554 1 O O2 4 0.0953 0.7500 0.5444 1 O O3 4 0.1250 0.2500 0.3111 1 O O4 4 0.1332 0.2500 0.7312 1 O O5 4 0.1509 0.7500 0.0942 1 ]
2.76539770184829
Ricci_MP
TiO2
14.7491
14.7555
14.772
14.7929
mp-556179
0
983836392047190.4
1015239812668824.4
971900576538070.4
875680169411134.9
data_[Pr12Si8S32Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.8209] _cell_length_b [7.7386] _cell_length_c [11.0511] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr3Si2S8Cl] _chemical_formula_sum '[Pr12 Si8 S32 Cl4]' _cell_volume [1340.9165] _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 8 0.1956 0.1225 0.1855 1 Pr Pr1 4 0.0000 0.3780 0.7500 1 Si Si2 8 0.1598 0.4677 0.5292 1 S S3 8 0.0659 0.3425 0.0490 1 S S4 8 0.1462 0.2500 0.6421 1 S S5 8 0.1474 0.4104 0.3394 1 S S6 8 0.2162 0.0728 0.9146 1 Cl Cl7 4 0.0000 0.0068 0.7500 1 ]
2.73930198472655
Ricci_MP
Pr3Si2S8Cl
14.9929
15.0066
14.9876
14.9423
mp-752648
1
175667607578003.44
450778158130998.2
792653355964064.0
1339663891828901.0
data_[Ba6Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5988] _cell_length_b [8.2007] _cell_length_c [7.8982] _cell_angle_alpha [90.0000] _cell_angle_beta [114.7552] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba3(BrO)2] _chemical_formula_sum '[Ba6 Br4 O4]' _cell_volume [446.9490] _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 4 0.4088 0.1247 0.7765 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.1853 0.6486 0.9273 1 O O3 4 0.3398 0.1100 0.0664 1 ]
2.29340264310466
Ricci_MP
Ba3(BrO)2
14.2447
14.654
14.8991
15.127
mp-986
0
1261727093405271.8
3369971039035041.0
5743622131183059.0
9331783331270608.0
data_[Ce1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6122] _cell_length_b [3.6122] _cell_length_c [3.6122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CeZn] _chemical_formula_sum '[Ce1 Zn1]' _cell_volume [47.1329] _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 [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
CeZn
15.101
15.5276
15.7592
15.97
mp-984356
0
338633165508.1916
1858333583955.0945
2117704652602.9373
11209585913101.3
data_[Cs1Ir1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0937] _cell_length_b [4.0937] _cell_length_c [4.0937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsIrO3] _chemical_formula_sum '[Cs1 Ir1 O3]' _cell_volume [68.6026] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
CsIrO3
11.5297
12.2691
12.3259
13.0496
mp-540692
0
134300512970435.69
173315191087050.0
284921302864660.56
499478420382754.4
data_[Ba6Sm2Ir4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sm 1.1700 1.8500 1.2290 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.9631] _cell_length_b [6.9631] _cell_length_c [15.3016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ba3SmIr2O9] _chemical_formula_sum '[Ba6 Sm2 Ir4 O18]' _cell_volume [642.5063] _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 4 0.3333 0.6667 0.8824 1 Ba Ba1 2 0.0000 0.0000 0.2500 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.3333 0.6667 0.1616 1 O O4 12 0.1368 0.2736 0.6061 1 O O5 6 0.0941 0.5470 0.2500 1 ]
0.0
Ricci_MP
Ba3SmIr2O9
14.1281
14.2388
14.4547
14.6985
mp-567982
1
86721844733892.33
200933650481371.2
354496557109378.1
558318196647041.94
data_[Ta16Sn32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.7054] _cell_length_b [9.8942] _cell_length_c [19.3612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [TaSn2] _chemical_formula_sum '[Ta16 Sn32]' _cell_volume [1092.9449] _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 [ Ta Ta0 16 0.0000 0.0000 0.3729 1 Sn Sn1 16 0.0000 0.0000 0.0815 1 Sn Sn2 16 0.0000 0.1682 0.5000 1 ]
0.0
Ricci_MP
TaSn2
13.9381
14.3031
14.5496
14.7469
mp-1031
1
36971973714171.67
201472242127581.0
716715036529362.8
2255181014406017.0
data_[Gd1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7722] _cell_length_b [3.7722] _cell_length_c [3.7722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GdCd] _chemical_formula_sum '[Gd1 Cd1]' _cell_volume [53.6752] _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 [ Gd Gd0 1 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
GdCd
13.5679
14.3042
14.8553
15.3532
mp-612861
1
39317268164941.31
109342823109816.58
220508888777362.8
389452200488877.06
data_[La4Re8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.1638] _cell_length_b [4.2555] _cell_length_c [21.1610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [La(ReSi)2] _chemical_formula_sum '[La4 Re8 Si8]' _cell_volume [374.9518] _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 [ La La0 4 0.0000 0.2500 0.3367 1 Re Re1 4 0.0000 0.2500 0.0387 1 Re Re2 4 0.0000 0.2500 0.5355 1 Si Si3 4 0.0000 0.2500 0.7785 1 Si Si4 4 0.0000 0.2500 0.8962 1 ]
0.0
Ricci_MP
La(ReSi)2
13.5946
14.0388
14.3434
14.5905
mp-662534
1
22224061746326.105
17230748772110.002
43268760230328.3
98458251036477.62
data_[Ag4Ir4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8855] _cell_length_b [7.2646] _cell_length_c [10.5480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AgIrF7] _chemical_formula_sum '[Ag4 Ir4 F28]' _cell_volume [604.2421] _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 [ Ag Ag0 4 0.1363 0.2500 0.7564 1 Ir Ir1 4 0.2013 0.7500 0.9415 1 F F2 8 0.1228 0.5689 0.8227 1 F F3 8 0.2269 0.0683 0.5624 1 F F4 4 0.0197 0.2500 0.9840 1 F F5 4 0.0826 0.2500 0.3679 1 F F6 4 0.1110 0.7500 0.3097 1 ]
0.0
Ricci_MP
AgIrF7
13.3468
13.2363
13.6362
13.9933
mp-762430
1
426234415099005.2
518567257258290.4
524023570764157.2
480429000842785.5
data_[Li8Cr8Si8O32] 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 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 [5.5657] _cell_length_b [10.7836] _cell_length_c [10.1121] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2037] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiCrSiO4] _chemical_formula_sum '[Li8 Cr8 Si8 O32]' _cell_volume [606.7830] _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 0.0946 0.6588 0.3292 1 Li Li1 4 0.3652 0.1172 0.0935 1 Cr Cr2 4 0.1508 0.1226 0.5158 1 Cr Cr3 4 0.3399 0.5913 0.7679 1 Si Si4 4 0.1116 0.1027 0.8406 1 Si Si5 4 0.4040 0.6433 0.0826 1 O O6 4 0.0186 0.1644 0.6934 1 O O7 4 0.1111 0.5028 0.6422 1 O O8 4 0.1163 0.2010 0.9632 1 O O9 4 0.1602 0.5586 0.0666 1 O O10 4 0.3468 0.7483 0.1864 1 O O11 4 0.3512 0.0708 0.3631 1 O O12 4 0.3687 0.0279 0.8302 1 O O13 4 0.4995 0.1798 0.5689 1 ]
2.5761017100262005
Ricci_MP
LiCrSiO4
14.6296
14.7148
14.7194
14.6816
mp-675098
0
41921479276986.49
112180334198413.0
235821502510525.1
490389353539506.5
data_[Si2H4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [4.9292] _cell_length_b [3.6568] _cell_length_c [5.0132] _cell_angle_alpha [90.0000] _cell_angle_beta [93.2985] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SiH2O] _chemical_formula_sum '[Si2 H4 O2]' _cell_volume [90.2136] _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 [ Si Si0 2 0.1810 0.5000 0.7328 1 H H1 2 0.3112 0.5000 0.3020 1 H H2 2 0.3364 0.0000 0.7794 1 O O3 2 0.1425 0.5000 0.3958 1 ]
0.0
Ricci_MP
SiH2O
13.6224
14.0499
14.3726
14.6905
mp-541671
0
58614008099347.16
37173306465262.75
26923950652219.656
18965136533844.6
data_[Ti3Mn3H36O18F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 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 [R-3] _cell_length_a [9.8720] _cell_length_b [9.8720] _cell_length_c [10.1407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [TiMnH12(OF)6] _chemical_formula_sum '[Ti3 Mn3 H36 O18 F18]' _cell_volume [855.8686] _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 0.5000 1 Mn Mn1 3 -0.0000 0.0000 0.0000 1 H H2 18 0.0092 0.8242 0.7812 1 H H3 18 0.0348 0.4490 0.7710 1 O O4 18 0.0093 0.1872 0.1232 1 F F5 18 0.0328 0.8621 0.6079 1 ]
1.9345933355267
Ricci_MP
TiMnH12(OF)6
13.768
13.5702
13.4301
13.278
mp-567378
1
136354657203065.06
253008321206508.25
261487368525466.1
190442732633078.72
data_[Ba40P72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [15.8021] _cell_length_b [19.2276] _cell_length_c [10.3822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Ba5P9] _chemical_formula_sum '[Ba40 P72]' _cell_volume [3154.4811] _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 [ Ba Ba0 16 0.0136 0.1833 0.1808 1 Ba Ba1 16 0.0161 0.1091 0.7751 1 Ba Ba2 8 0.0000 0.0000 0.4108 1 P P3 16 0.0383 0.3228 0.0029 1 P P4 16 0.0993 0.1761 0.4681 1 P P5 16 0.1053 0.2398 0.9020 1 P P6 16 0.1133 0.0286 0.1399 1 P P7 8 0.0000 0.0000 0.0259 1 ]
0.0
Ricci_MP
Ba5P9
14.1347
14.4031
14.4175
14.2798
mp-510688
0
159519664265083.5
299126284069331.8
364055766704787.8
389059563465759.75
data_[Ho4Co4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8821] _cell_length_b [4.1783] _cell_length_c [6.8722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoCoSi] _chemical_formula_sum '[Ho4 Co4 Si4]' _cell_volume [197.6166] _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 0.0183 0.7500 0.8123 1 Co Co1 4 0.1451 0.2500 0.5657 1 Si Si2 4 0.1948 0.7500 0.3930 1 ]
0.0
Ricci_MP
HoCoSi
14.2028
14.4759
14.5612
14.59
mp-762308
1
102564572926929.58
350160369935465.94
585024786137185.4
809312160161954.9
data_[Li6Co12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.3158] _cell_length_b [8.3158] _cell_length_c [20.6742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [LiCo2(PO4)3] _chemical_formula_sum '[Li6 Co12 P18 O72]' _cell_volume [1238.1221] _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 [ Li Li0 6 0.0000 0.0000 0.0000 1 Co Co1 12 0.0000 0.0000 0.1403 1 P P2 18 0.0000 0.2843 0.2500 1 O O3 36 0.0199 0.8187 0.6868 1 O O4 36 0.0255 0.1845 0.9190 1 ]
0.0
Ricci_MP
LiCo2(PO4)3
14.011
14.5443
14.7672
14.9081
mp-4608
1
313113669388407.06
711542598150613.0
1127844722713145.2
1707422383463836.8
data_[K3P3F18] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.3635] _cell_length_b [7.3635] _cell_length_c [7.2288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KPF6] _chemical_formula_sum '[K3 P3 F18]' _cell_volume [339.4457] _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 [ K K0 3 0.0000 0.0000 0.5000 1 P P1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0815 0.2076 0.1319 1 ]
7.020605064339651
Ricci_MP
KPF6
14.4957
14.8522
15.0522
15.2323
mp-980193
1
165381243064295.47
424977367502920.7
585610350311101.2
413094461263951.1
data_[Ti4H8Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.9389] _cell_length_b [2.9389] _cell_length_c [13.2180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti2H4Pd] _chemical_formula_sum '[Ti4 H8 Pd2]' _cell_volume [114.1648] _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 4 0.0000 0.0000 0.3456 1 H H1 4 0.0000 0.0000 0.1323 1 H H2 4 0.0000 0.5000 0.2500 1 Pd Pd3 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ti2H4Pd
14.2185
14.6284
14.7676
14.616
mp-17953
1
761878183656494.9
629384775641645.9
511693008926259.2
397133836354400.06
data_[Mg4Nb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [14.4073] _cell_length_b [5.8205] _cell_length_c [5.0953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [MgNb2O6] _chemical_formula_sum '[Mg4 Nb8 O24]' _cell_volume [427.2823] _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 [ Mg Mg0 4 0.0000 0.1654 0.2500 1 Nb Nb1 8 0.1598 0.3166 0.7531 1 O O2 8 0.0787 0.1160 0.9095 1 O O3 8 0.0959 0.3941 0.4287 1 O O4 8 0.2445 0.3740 0.0818 1 ]
3.4118041254425906
Ricci_MP
MgNb2O6
14.8819
14.7989
14.709
14.5989
mp-850136
0
281066294446500.72
240570708470523.7
200616217663424.28
160719562519673.34
data_[Li8Fe8O8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8296] _cell_length_b [8.9665] _cell_length_c [5.2802] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8072] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiFeOF2] _chemical_formula_sum '[Li8 Fe8 O8 F16]' _cell_volume [459.8890] _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 8 0.1914 0.4114 0.8228 1 Fe Fe1 4 0.0000 0.0729 0.7500 1 Fe Fe2 4 0.0000 0.2578 0.2500 1 O O3 8 0.1041 0.0919 0.1088 1 F F4 8 0.1102 0.2498 0.6099 1 F F5 8 0.1236 0.4110 0.1444 1 ]
2.4666031013735603
Ricci_MP
LiFeOF2
14.4488
14.3812
14.3024
14.2061
mp-572543
0
89832921656691.33
79490186089649.8
75467516394485.34
71445063953516.86
data_[Cs4Pr4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 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 [10.6748] _cell_length_b [9.1997] _cell_length_c [13.2023] _cell_angle_alpha [90.0000] _cell_angle_beta [124.1800] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsPr(PO3)4] _chemical_formula_sum '[Cs4 Pr4 P16 O48]' _cell_volume [1072.5916] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2261 0.0660 0.0393 1 Pr Pr1 4 0.3167 0.7258 0.8182 1 P P2 4 0.0331 0.0309 0.2843 1 P P3 4 0.1998 0.6024 0.0247 1 P P4 4 0.3238 0.1756 0.3627 1 P P5 4 0.3844 0.0934 0.7406 1 O O6 4 0.0466 0.5380 0.9037 1 O O7 4 0.0753 0.5793 0.7240 1 O O8 4 0.1208 0.5983 0.2934 1 O O9 4 0.1595 0.1599 0.3432 1 O O10 4 0.1617 0.7053 0.0920 1 O O11 4 0.2646 0.0501 0.5993 1 O O12 4 0.2774 0.2059 0.7552 1 O O13 4 0.3002 0.6566 0.9869 1 O O14 4 0.3663 0.0371 0.3294 1 O O15 4 0.4215 0.5357 0.3224 1 O O16 4 0.4268 0.2445 0.4858 1 O O17 4 0.4881 0.6767 0.7486 1 ]
5.472903184534431
Ricci_MP
CsPr(PO3)4
13.9534
13.9003
13.8778
13.854
mp-23375
1
358092209298739.7
293886746234986.8
232545606886581.7
172352890440052.62
data_[P12N12Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.7400] _cell_length_b [13.7505] _cell_length_c [6.5538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PNCl2] _chemical_formula_sum '[P12 N12 Cl24]' _cell_volume [1328.3395] _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 [ P P0 8 0.0945 0.1491 0.9380 1 P P1 4 0.0538 0.7500 0.9098 1 N N2 8 0.0028 0.6501 0.9561 1 N N3 4 0.1448 0.2500 0.8966 1 Cl Cl4 8 0.0864 0.0752 0.6723 1 Cl Cl5 8 0.1779 0.0635 0.1020 1 Cl Cl6 4 0.0941 0.7500 0.6164 1 Cl Cl7 4 0.1739 0.7500 0.0578 1 ]
4.11750415446783
Ricci_MP
PNCl2
14.554
14.4682
14.3665
14.2364
mp-19509
1
42031675400353.97
25629423600727.934
48112763527359.79
116924364569915.05
data_[Sr4V40O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [11.7694] _cell_length_b [10.5150] _cell_length_c [9.5782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [SrV10O15] _chemical_formula_sum '[Sr4 V40 O60]' _cell_volume [1185.3591] _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 0.0000 0.0000 0.5000 1 V V1 16 0.1256 0.0838 0.8539 1 V V2 16 0.2440 0.1630 0.3812 1 V V3 8 0.0000 0.1809 0.1303 1 O O4 16 0.1234 0.0890 0.2434 1 O O5 16 0.1245 0.2341 0.9930 1 O O6 8 0.0000 0.1473 0.7337 1 O O7 8 0.2407 0.5000 0.5000 1 O O8 8 0.2500 0.1777 0.7500 1 O O9 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
SrV10O15
13.6236
13.4087
13.6823
14.0679
mp-8119
1
299762050854769.8
701343014647059.1
1197692033817980.2
1664494025146642.0
data_[Pr2Cu2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2400] _cell_length_b [4.2400] _cell_length_c [8.0419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PrCuSi] _chemical_formula_sum '[Pr2 Cu2 Si2]' _cell_volume [125.2073] _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 [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.3333 0.6667 0.7500 1 Cu Cu2 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
PrCuSi
14.4768
14.8459
15.0783
15.2213
mp-504902
0
136730846976499.36
111713677612566.94
94795444787049.86
76601313429362.64
data_[Si20Br40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.0614] _cell_length_b [15.9756] _cell_length_c [16.1450] _cell_angle_alpha [90.0000] _cell_angle_beta [119.9031] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SiBr2] _chemical_formula_sum '[Si20 Br40]' _cell_volume [2473.2045] _cell_formula_units_Z [20] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0526 0.6694 0.4600 1 Si Si1 4 0.0532 0.6804 0.9639 1 Si Si2 4 0.2705 0.6388 0.9800 1 Si Si3 4 0.2920 0.6273 0.5224 1 Si Si4 4 0.4272 0.7469 0.0728 1 Br Br5 4 0.0332 0.1197 0.9506 1 Br Br6 4 0.0497 0.6407 0.0953 1 Br Br7 4 0.0766 0.1253 0.1904 1 Br Br8 4 0.1266 0.1261 0.6664 1 Br Br9 4 0.2471 0.6458 0.8345 1 Br Br10 4 0.3138 0.5703 0.4043 1 Br Br11 4 0.3387 0.5116 0.0426 1 Br Br12 4 0.3650 0.5377 0.6440 1 Br Br13 4 0.3854 0.2461 0.9447 1 Br Br14 4 0.4888 0.7239 0.2254 1 ]
2.6701986754140803
Ricci_MP
SiBr2
14.1359
14.0481
13.9768
13.8842
mp-764696
1
330078178953708.8
414988147190219.1
372889371706725.94
237453609956191.56
data_[Li8Ni4O2F14] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.3125] _cell_length_b [5.9889] _cell_length_c [5.8776] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2925] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li4Ni2OF7] _chemical_formula_sum '[Li8 Ni4 O2 F14]' _cell_volume [299.9026] _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 0.0018 0.5000 0.9973 1 Li Li1 2 0.1136 0.0000 0.8669 1 Li Li2 2 0.3890 0.5000 0.1479 1 Li Li3 2 0.4811 0.0000 0.4720 1 Ni Ni4 4 0.2491 0.2557 0.5079 1 O O5 2 0.2694 0.5000 0.7408 1 F F6 4 0.0138 0.2671 0.2656 1 F F7 4 0.4869 0.2320 0.7295 1 F F8 2 0.2441 0.5000 0.2544 1 F F9 2 0.2482 0.0000 0.2718 1 F F10 2 0.2537 0.0000 0.7430 1 ]
0.00730625656641
Ricci_MP
Li4Ni2OF7
14.5186
14.618
14.5716
14.3756
mp-510608
0
647640520336944.1
695863077525802.2
720866815045115.5
669297928548368.6
data_[Zn4Cu4As4H4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [8.6833] _cell_length_b [8.7511] _cell_length_c [6.0151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [ZnCuAsHO5] _chemical_formula_sum '[Zn4 Cu4 As4 H4 O20]' _cell_volume [457.0743] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1393 0.6245 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.2502 1 As As2 4 0.2353 0.2462 0.5000 1 H H3 4 0.0702 0.2011 0.0000 1 O O4 8 0.1468 0.7566 0.2280 1 O O5 4 0.1044 0.3951 0.5000 1 O O6 4 0.1160 0.0983 0.0000 1 O O7 4 0.1295 0.0759 0.5000 1 ]
0.32699919984562
Ricci_MP
ZnCuAsHO5
14.8113
14.8425
14.8579
14.8256
mp-27926
1
623522245108839.9
529940474180407.25
424115763978287.1
317623328633548.44
data_[As4Cl4F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.3567] _cell_length_b [7.9042] _cell_length_c [10.4915] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3784] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AsClF8] _chemical_formula_sum '[As4 Cl4 F32]' _cell_volume [645.3113] _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 [ As As0 4 0.0000 0.0000 0.0000 1 Cl Cl1 4 0.0000 0.3341 0.7500 1 F F2 8 0.0592 0.1746 0.1100 1 F F3 8 0.0674 0.4714 0.6672 1 F F4 8 0.1029 0.1404 0.6465 1 F F5 8 0.1961 0.0147 0.9750 1 ]
3.35369421520956
Ricci_MP
AsClF8
14.7949
14.7242
14.6275
14.5019
mp-769368
0
509766518791891.3
559009673750076.7
532270252065708.2
479322765561369.3
data_[Rb32Sn8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.8665] _cell_length_b [11.8839] _cell_length_c [20.1463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [Rb4SnO3] _chemical_formula_sum '[Rb32 Sn8 O24]' _cell_volume [1643.9601] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0326 0.1112 0.2044 1 Rb Rb1 8 0.1226 0.6756 0.6591 1 Rb Rb2 8 0.2226 0.1887 0.4435 1 Rb Rb3 8 0.2389 0.0566 0.0381 1 Sn Sn4 8 0.1057 0.5690 0.8526 1 O O5 8 0.0375 0.5862 0.1559 1 O O6 8 0.0451 0.1483 0.5704 1 O O7 8 0.1370 0.0232 0.9006 1 ]
2.04560217598357
Ricci_MP
Rb4SnO3
14.7074
14.7474
14.7261
14.6806
mp-974045
1
90811486155785.72
93121928449261.36
57280659135146.87
37608057317994.83
data_[La22In18Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [15.1199] _cell_length_b [22.6276] _cell_length_c [3.8601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La11In9Ni4] _chemical_formula_sum '[La22 In18 Ni8]' _cell_volume [1320.6402] _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 8 0.2484 0.1693 0.0000 1 La La1 4 0.0000 0.1620 0.0000 1 La La2 4 0.0000 0.3756 0.0000 1 La La3 4 0.1872 0.5000 0.0000 1 La La4 2 0.0000 0.0000 0.0000 1 In In5 8 0.1012 0.2660 0.5000 1 In In6 8 0.1513 0.0704 0.5000 1 In In7 2 0.0000 0.5000 0.5000 1 Ni Ni8 8 0.1555 0.3979 0.5000 1 ]
0.0
Ricci_MP
La11In9Ni4
13.9581
13.9691
13.758
13.5753
mp-779240
1
486174879592443.2
507983166991289.94
446668390566703.8
351046488362144.7
data_[Na32Fe16C32S8O128] 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 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [13.7191] _cell_length_b [13.8023] _cell_length_c [14.3650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Na4Fe2C4SO16] _chemical_formula_sum '[Na32 Fe16 C32 S8 O128]' _cell_volume [2720.1088] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 16 0.0000 0.2086 0.5000 1 Na Na1 16 0.0410 0.2500 0.7500 1 Fe Fe2 16 0.1250 0.1250 0.1250 1 C C3 32 0.0920 0.0905 0.9146 1 S S4 8 0.0000 0.0000 0.5000 1 O O5 32 0.0211 0.3489 0.6010 1 O O6 32 0.0637 0.4365 0.9412 1 O O7 32 0.1026 0.1485 0.2632 1 O O8 32 0.1083 0.0205 0.8563 1 ]
0.9840996972969002
Ricci_MP
Na4Fe2C4SO16
14.6868
14.7058
14.65
14.5454
mp-758587
0
596206922006721.4
537181235306243.3
476500441540300.94
401473825551271.25
data_[Li8Cu4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.6692] _cell_length_b [6.2544] _cell_length_c [5.0781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Li2CuPO4] _chemical_formula_sum '[Li8 Cu4 P4 O16]' _cell_volume [338.8590] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0931 0.5033 0.8231 1 Cu Cu1 4 0.1612 0.7500 0.3316 1 P P2 4 0.1572 0.2500 0.3300 1 O O3 8 0.0907 0.0474 0.2148 1 O O4 4 0.1485 0.2500 0.6350 1 O O5 4 0.2019 0.7500 0.7442 1 ]
1.41439331027508
Ricci_MP
Li2CuPO4
14.7754
14.7301
14.6781
14.6037
mp-556382
1
153729784048682.4
427909476004188.56
807033778452211.6
1469630616665767.2
data_[Eu2Cl2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1345] _cell_length_b [4.1345] _cell_length_c [7.0319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [EuClF] _chemical_formula_sum '[Eu2 Cl2 F2]' _cell_volume [120.2043] _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 [ Eu Eu0 2 0.0000 0.5000 0.7944 1 Cl Cl1 2 0.0000 0.5000 0.3535 1 F F2 2 0.0000 0.0000 0.0000 1 ]
0.8960980818936601
Ricci_MP
EuClF
14.1868
14.6314
14.9069
15.1672
mp-684712
0
410523249838014.06
626936328423122.9
740765426793767.9
786114051959198.4
data_[Gd32S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4149] _cell_length_b [8.4149] _cell_length_c [25.2086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Gd2S3] _chemical_formula_sum '[Gd32 S48]' _cell_volume [1785.0212] _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 [ Gd Gd0 16 0.1381 0.2413 0.7891 1 Gd Gd1 8 0.0000 0.0000 0.3342 1 Gd Gd2 8 0.1195 0.2500 0.1250 1 S S3 16 0.0683 0.1784 0.5661 1 S S4 16 0.0713 0.3169 0.3552 1 S S5 16 0.0791 0.1720 0.2330 1 ]
1.16339550555044
Ricci_MP
Gd2S3
14.6133
14.7972
14.8697
14.8955
mp-777595
0
283023284965666.1
296398938378819.6
301999714950482.44
297289207062326.0
data_[Li4Fe4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5490] _cell_length_b [3.9186] _cell_length_c [6.8416] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8930] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiFeF4] _chemical_formula_sum '[Li4 Fe4 F16]' _cell_volume [323.5713] _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 0.0892 0.0000 0.7033 1 Fe Fe1 4 0.1945 0.0000 0.2772 1 F F2 4 0.0687 0.0000 0.3788 1 F F3 4 0.1302 0.0000 0.0036 1 F F4 4 0.1492 0.5000 0.7110 1 F F5 4 0.2196 0.5000 0.3500 1 ]
3.39500109590904
Ricci_MP
LiFeF4
14.4518
14.4719
14.48
14.4732
mp-17315
1
151172251514657.25
179006838692052.84
183380797764265.28
169074769157169.53
data_[Zr18Tl12O6F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8649] _cell_length_b [7.8649] _cell_length_c [30.4969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zr3Tl2OF12] _chemical_formula_sum '[Zr18 Tl12 O6 F72]' _cell_volume [1633.7002] _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 [ Zr Zr0 18 0.0310 0.5155 0.9398 1 Tl Tl1 6 0.0000 0.0000 0.1400 1 Tl Tl2 3 -0.0000 -0.0000 0.5000 1 Tl Tl3 3 0.0000 0.0000 0.0000 1 O O4 6 0.0000 0.0000 0.2869 1 F F5 18 0.0000 0.3526 0.0000 1 F F6 18 0.0036 0.5018 0.5923 1 F F7 18 0.0435 0.5218 0.8734 1 F F8 18 0.1097 0.5549 0.2620 1 ]
4.26300342396725
Ricci_MP
Zr3Tl2OF12
14.1795
14.2529
14.2634
14.2281
mp-850536
1
128012688391583.88
328020857959059.25
604626163387452.1
1089847164861652.4
data_[Ba2Ga24O38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.8894] _cell_length_b [5.8894] _cell_length_c [23.2976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [BaGa12O19] _chemical_formula_sum '[Ba2 Ga24 O38]' _cell_volume [699.8149] _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 0.3333 0.6667 0.7492 1 Ga Ga1 6 0.1674 0.3349 0.6089 1 Ga Ga2 6 0.1691 0.3381 0.8919 1 Ga Ga3 2 0.0000 0.0000 0.0003 1 Ga Ga4 2 0.0000 0.0000 0.2590 1 Ga Ga5 2 0.3333 0.6667 0.0276 1 Ga Ga6 2 0.3333 0.6667 0.1888 1 Ga Ga7 2 0.3333 0.6667 0.3105 1 Ga Ga8 2 0.3333 0.6667 0.4729 1 O O9 6 0.0062 0.5031 0.6486 1 O O10 6 0.0069 0.5034 0.8516 1 O O11 6 0.1548 0.3097 0.4475 1 O O12 6 0.1556 0.3112 0.0517 1 O O13 6 0.1821 0.3642 0.2508 1 O O14 2 0.0000 0.0000 0.1476 1 O O15 2 0.0000 0.0000 0.3503 1 O O16 2 0.3333 0.6667 0.5548 1 O O17 2 0.3333 0.6667 0.9452 1 ]
1.92909663598698
Ricci_MP
BaGa12O19
14.1073
14.5159
14.7815
15.0374
mp-849433
0
137061932352380.69
102448533231901.56
81501512275066.39
64820853161464.48
data_[Sr4Ti4H16O8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 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 [6.0735] _cell_length_b [9.8652] _cell_length_c [11.9259] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7544] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrTiH4(OF3)2] _chemical_formula_sum '[Sr4 Ti4 H16 O8 F24]' _cell_volume [668.1887] _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 0.2816 0.6868 0.4507 1 Ti Ti1 4 0.3616 0.0358 0.2680 1 H H2 4 0.0237 0.1356 0.4152 1 H H3 4 0.1702 0.1465 0.5528 1 H H4 4 0.1739 0.1325 0.9300 1 H H5 4 0.2758 0.1078 0.8277 1 O O6 4 0.0487 0.1929 0.4859 1 O O7 4 0.2957 0.0817 0.9103 1 F F8 4 0.0829 0.1446 0.2258 1 F F9 4 0.2215 0.5904 0.8405 1 F F10 4 0.2282 0.5605 0.6206 1 F F11 4 0.3558 0.0657 0.6864 1 F F12 4 0.4820 0.1379 0.4095 1 F F13 4 0.4954 0.1565 0.1864 1 ]
3.9343987524738906
Ricci_MP
SrTiH4(OF3)2
14.1369
14.0105
13.9112
13.8117
mp-11947
1
27567641720506.758
9768928487546.498
14495621239003.707
30507785416911.89
data_[Li4Al4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3542] _cell_length_b [6.3542] _cell_length_c [6.3542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiAlAg2] _chemical_formula_sum '[Li4 Al4 Ag8]' _cell_volume [256.5609] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
LiAlAg2
13.4404
12.9898
13.1612
13.4844
mp-764082
1
215015190749425.03
23634126763425.027
32025286488329.27
181229581091883.25
data_[V6O2F22] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2593] _cell_length_b [5.4619] _cell_length_c [14.7515] _cell_angle_alpha [100.2745] _cell_angle_beta [90.0295] _cell_angle_gamma [90.2524] _symmetry_Int_Tables_number [2] _chemical_formula_structural [V3OF11] _chemical_formula_sum '[V6 O2 F22]' _cell_volume [416.9520] _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 0.0254 0.7919 0.6635 1 V V1 2 0.4917 0.6782 0.3324 1 V V2 1 0.0000 0.5000 0.0000 1 V V3 1 0.5000 0.0000 0.0000 1 O O4 2 0.2047 0.5407 0.6437 1 F F5 2 0.0736 0.8937 0.7828 1 F F6 2 0.0873 0.5389 0.1175 1 F F7 2 0.0937 0.1973 0.4483 1 F F8 2 0.1970 0.1889 0.9750 1 F F9 2 0.2065 0.8594 0.3092 1 F F10 2 0.2864 0.3632 0.3091 1 F F11 2 0.2916 0.0221 0.6417 1 F F12 2 0.3034 0.6886 0.9755 1 F F13 2 0.4103 0.3832 0.7841 1 F F14 2 0.4145 0.0423 0.1176 1 F F15 2 0.4230 0.7037 0.4514 1 ]
0.27929764393904
Ricci_MP
V3OF11
14.3325
13.3735
13.5055
14.2582
mp-562207
0
1079051358810563.2
1256095852909638.2
1294538342648797.0
1270862183268455.8
data_[V4Cd4Ag4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.0422] _cell_length_b [7.0997] _cell_length_c [5.5432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [VCdAgO4] _chemical_formula_sum '[V4 Cd4 Ag4 O16]' _cell_volume [395.2151] _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 0.1791 0.2500 0.4886 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.1507 0.7500 0.5024 1 O O3 8 0.1173 0.0527 0.3449 1 O O4 4 0.1263 0.2500 0.7935 1 O O5 4 0.1430 0.7500 0.9412 1 ]
1.8469998908813603
Ricci_MP
VCdAgO4
15.033
15.099
15.1121
15.1041
mp-763240
1
299431922579387.5
359388692321929.6
331057362520520.7
266552667049563.03
data_[Li4Co4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.2782] _cell_length_b [7.3615] _cell_length_c [6.5806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [20] _chemical_formula_structural [LiCoSiO4] _chemical_formula_sum '[Li4 Co4 Si4 O16]' _cell_volume [352.5817] _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 0.1908 0.0000 0.0000 1 Co Co1 4 0.1868 0.0000 0.5000 1 Si Si2 4 0.0000 0.3133 0.7500 1 O O3 8 0.0113 0.1838 0.5469 1 O O4 8 0.1850 0.4421 0.7649 1 ]
1.26629535361703
Ricci_MP
LiCoSiO4
14.4763
14.5556
14.5199
14.4258
mp-736446
0
42671830899561.75
53097357151842.81
56255947231304.19
53682346929856.9
data_[In2H16C16N8Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 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_12_12] _cell_length_a [11.1905] _cell_length_b [13.5532] _cell_length_c [8.2559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [18] _chemical_formula_structural [InH8C8N4Cl7] _chemical_formula_sum '[In2 H16 C16 N8 Cl14]' _cell_volume [1252.1409] _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 [ In In0 2 0.0000 0.0000 0.5984 1 H H1 4 0.0749 0.5307 0.0712 1 H H2 4 0.1386 0.2364 0.4708 1 H H3 4 0.1616 0.8429 0.4590 1 H H4 4 0.1722 0.0587 0.8461 1 C C5 4 0.0525 0.3802 0.5500 1 C C6 4 0.0571 0.3779 0.3657 1 C C7 4 0.1891 0.1101 0.1067 1 C C8 4 0.2335 0.1911 0.9916 1 N N9 4 0.0975 0.3059 0.4620 1 N N10 4 0.1913 0.1031 0.9455 1 Cl Cl11 4 0.0969 0.8786 0.7713 1 Cl Cl12 4 0.1011 0.8711 0.3338 1 Cl Cl13 4 0.1886 0.0857 0.5445 1 Cl Cl14 2 0.0000 0.5000 0.9574 1 ]
2.02960188227389
Ricci_MP
InH8C8N4Cl7
13.6301
13.7251
13.7502
13.7298
mp-10821
1
1050403495951857.6
1430268630650576.8
1563981421520544.0
1552632890377318.0
data_[Rb8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4749] _cell_length_b [4.8006] _cell_length_c [9.8547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [RbC] _chemical_formula_sum '[Rb8 C8]' _cell_volume [448.2522] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0129 0.7500 0.6685 1 Rb Rb1 4 0.1608 0.7500 0.0723 1 C C2 4 0.1687 0.2500 0.8533 1 C C3 4 0.2106 0.7500 0.4093 1 ]
3.53250021855362
Ricci_MP
RbC
15.0214
15.1554
15.1942
15.1911
mp-972236
0
110816517259009.86
563157490573811.9
1026234095231924.0
1753505361287747.0
data_[V8Mo4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1590] _cell_length_b [6.1590] _cell_length_c [6.1590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V2MoW] _chemical_formula_sum '[V8 Mo4 W4]' _cell_volume [233.6347] _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 8 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
V2MoW
14.0446
14.7506
15.0112
15.2439
mp-762922
0
209759219763056.28
202092465847786.62
195612093712051.84
182571314730348.38
data_[Li16V8O16F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.7051] _cell_length_b [6.0225] _cell_length_c [5.2072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li2VO2F] _chemical_formula_sum '[Li16 V8 O16 F8]' _cell_volume [461.1573] _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 0.0719 0.2725 0.8435 1 Li Li1 4 0.4325 0.2416 0.1490 1 Li Li2 2 0.0694 0.5000 0.3151 1 Li Li3 2 0.0775 0.0000 0.3362 1 Li Li4 2 0.4229 0.5000 0.6620 1 Li Li5 2 0.4303 0.0000 0.7009 1 V V6 4 0.2467 0.2554 0.5046 1 V V7 2 0.2481 0.0000 0.9862 1 V V8 2 0.2493 0.5000 0.0042 1 O O9 4 0.1780 0.2418 0.1688 1 O O10 4 0.3232 0.2491 0.8288 1 O O11 2 0.1730 0.5000 0.6757 1 O O12 2 0.1746 0.0000 0.6519 1 O O13 2 0.3230 0.5000 0.3416 1 O O14 2 0.4993 0.0000 0.0056 1 F F15 4 0.4986 0.2571 0.4996 1 F F16 2 0.0007 0.0000 0.9994 1 F F17 2 0.3305 0.0000 0.3324 1 ]
1.70419454838408
Ricci_MP
Li2VO2F
14.3217
14.3056
14.2914
14.2614
mp-775726
1
87038549483548.0
108512194586610.95
369248015924452.3
493768673037782.8
data_[Li8Ni12Sb4O32] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_332] _cell_length_a [8.3609] _cell_length_b [8.3609] _cell_length_c [8.3609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [212] _chemical_formula_structural [Li2Ni3SbO8] _chemical_formula_sum '[Li8 Ni12 Sb4 O32]' _cell_volume [584.4689] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0013 0.4987 0.5013 1 Ni Ni1 12 0.1225 0.1275 0.6250 1 Sb Sb2 4 0.1250 0.8750 0.3750 1 O O3 24 0.1063 0.1150 0.3799 1 O O4 8 0.1090 0.6090 0.8910 1 ]
0.22370478671306
Ricci_MP
Li2Ni3SbO8
13.9397
14.0355
14.5673
14.6935
mp-561027
1
298254583900777.94
758482742627462.1
1267545126607338.2
1935563591715620.0
data_[Al16P16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.0357] _cell_length_b [20.0528] _cell_length_c [10.2087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [AlPO4] _chemical_formula_sum '[Al16 P16 O64]' _cell_volume [1849.7257] _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 [ Al Al0 8 0.1385 0.5475 0.6533 1 Al Al1 8 0.1957 0.2051 0.9200 1 P P2 8 0.1539 0.7053 0.6442 1 P P3 8 0.2061 0.0472 0.9222 1 O O4 8 0.0099 0.2207 0.8822 1 O O5 8 0.0508 0.0339 0.8661 1 O O6 8 0.1790 0.5289 0.8171 1 O O7 8 0.1864 0.6307 0.6214 1 O O8 8 0.1898 0.7246 0.7866 1 O O9 8 0.2206 0.1210 0.9620 1 O O10 8 0.2345 0.0038 0.0434 1 O O11 8 0.2469 0.2458 0.5524 1 ]
5.531394054141501
Ricci_MP
AlPO4
14.4746
14.8799
15.103
15.2868
mp-29462
0
628418441284161.9
681390656835418.1
682421574477692.2
646923072358823.1
data_[Na12Ga36Te60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [14.9530] _cell_length_b [14.9530] _cell_length_c [18.0773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [NaGa3Te5] _chemical_formula_sum '[Na12 Ga36 Te60]' _cell_volume [3500.4182] _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 [ Na Na0 9 0.0000 0.7436 0.0000 1 Na Na1 3 0.0000 0.0000 0.5000 1 Ga Ga2 18 0.0048 0.4137 0.2481 1 Ga Ga3 18 0.0752 0.1898 0.7634 1 Te Te4 18 0.0344 0.4653 0.8957 1 Te Te5 18 0.0644 0.8727 0.6225 1 Te Te6 9 0.0000 0.1735 0.0000 1 Te Te7 9 0.0000 0.5772 0.5000 1 Te Te8 6 0.0000 0.0000 0.1725 1 ]
0.99180051892928
Ricci_MP
NaGa3Te5
14.7982
14.8334
14.8341
14.8109
mp-762336
1
258770819133157.6
240827212552296.9
218779857478215.6
192613729654300.88
data_[Li4Sb4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.0841] _cell_length_b [9.2854] _cell_length_c [12.4277] _cell_angle_alpha [90.0000] _cell_angle_beta [124.4073] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiSb(PO3)4] _chemical_formula_sum '[Li4 Sb4 P16 O48]' _cell_volume [960.0738] _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 0.2413 0.1806 0.0180 1 Sb Sb1 4 0.1988 0.5929 0.2462 1 P P2 4 0.1093 0.6168 0.8393 1 P P3 4 0.2291 0.6828 0.5497 1 P P4 4 0.2910 0.1238 0.2991 1 P P5 4 0.4937 0.0058 0.7613 1 O O6 4 0.0116 0.5221 0.8726 1 O O7 4 0.0192 0.7356 0.7417 1 O O8 4 0.1398 0.7397 0.1007 1 O O9 4 0.1557 0.5525 0.4679 1 O O10 4 0.1975 0.5251 0.7943 1 O O11 4 0.2076 0.1774 0.1636 1 O O12 4 0.2552 0.6901 0.9728 1 O O13 4 0.3123 0.0374 0.6715 1 O O14 4 0.3311 0.2118 0.4138 1 O O15 4 0.4118 0.6585 0.6732 1 O O16 4 0.4553 0.0369 0.3340 1 O O17 4 0.4677 0.0996 0.1339 1 ]
3.92340535339445
Ricci_MP
LiSb(PO3)4
14.4129
14.3817
14.34
14.2847
mp-763056
0
885181201407144.0
1281826318643064.0
1559791010364045.8
1816732055251356.8
data_[Fe4O4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.3828] _cell_length_b [7.1496] _cell_length_c [3.0744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [FeOF] _chemical_formula_sum '[Fe4 O4 F4]' _cell_volume [140.2982] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.0000 0.5000 0.5000 1 O O2 4 0.1998 0.5000 0.0000 1 F F3 4 0.0000 0.1916 0.5000 1 ]
1.00340617414557
Ricci_MP
FeOF
14.947
15.1078
15.1931
15.2593
mp-980005
0
5426154410473.864
1353585993897.528
6110976724443.224
57398958375729.94
data_[Ac4Yb4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Yb 1.1000 1.7500 1.0840 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0954] _cell_length_b [7.0954] _cell_length_c [7.0954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcYbRh2] _chemical_formula_sum '[Ac4 Yb4 Rh8]' _cell_volume [357.2212] _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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
AcYbRh2
12.7345
12.1315
12.7861
13.7589
mp-697
1
74400503541634.42
194701168640163.3
376814814763032.7
739500512278323.0
data_[Sn4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.1753] _cell_length_b [5.1753] _cell_length_c [5.1753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [SnO2] _chemical_formula_sum '[Sn4 O8]' _cell_volume [138.6103] _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 0.0000 0.0000 0.0000 1 O O1 8 0.1611 0.6611 0.8389 1 ]
0.57479966696671
Ricci_MP
SnO2
13.8716
14.2894
14.5761
14.8689
mp-545529
1
187354657541504.3
502246315681002.8
893920565347856.0
1507967958329126.0
data_[Nd1Bi2Cl1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9603] _cell_length_b [3.9603] _cell_length_c [9.1685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdBi2ClO4] _chemical_formula_sum '[Nd1 Bi2 Cl1 O4]' _cell_volume [143.7976] _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 Bi Bi1 2 0.5000 0.5000 0.2806 1 Cl Cl2 1 0.0000 0.0000 0.5000 1 O O3 4 0.0000 0.5000 0.1607 1 ]
1.2095051955012102
Ricci_MP
NdBi2ClO4
14.2727
14.7009
14.9513
15.1784
mp-652866
1
134239111966855.8
130901149987196.7
127795603670712.44
119616432754620.3
data_[K22Li2Mn8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.9644] _cell_length_b [7.9644] _cell_length_c [17.7952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [K11LiMn4O16] _chemical_formula_sum '[K22 Li2 Mn8 O32]' _cell_volume [1128.7881] _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 8 0.1945 0.1945 0.1222 1 K K1 4 0.0000 0.0000 0.2915 1 K K2 4 0.0000 0.5000 0.0000 1 K K3 4 0.0000 0.5000 0.2500 1 K K4 2 0.0000 0.0000 0.5000 1 Li Li5 2 0.0000 0.0000 0.0000 1 Mn Mn6 8 0.2435 0.7565 0.6235 1 O O7 16 0.0315 0.2789 0.3863 1 O O8 8 0.1458 0.1458 0.9432 1 O O9 8 0.1981 0.1981 0.7870 1 ]
1.31339825907869
Ricci_MP
K11LiMn4O16
14.1279
14.1169
14.1065
14.0778
mp-672645
1
72524522833653.16
160425630115667.03
228802654313846.5
397107931475032.5
data_[Ti4Si4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.2760] _cell_length_b [3.8327] _cell_length_c [7.2796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TiSiRh] _chemical_formula_sum '[Ti4 Si4 Rh4]' _cell_volume [175.1019] _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 [ Ti Ti0 4 0.0245 0.7500 0.8175 1 Si Si1 4 0.2316 0.2500 0.6217 1 Rh Rh2 4 0.1531 0.7500 0.4363 1 ]
0.0
Ricci_MP
TiSiRh
13.8605
14.2053
14.3595
14.5989
mp-20083
1
146293606238346.78
142148708171930.2
129874172642550.12
165651541448633.66
data_[Sc4Cu4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5571] _cell_length_b [3.9755] _cell_length_c [7.2374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ScCuSi] _chemical_formula_sum '[Sc4 Cu4 Si4]' _cell_volume [188.6643] _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 [ Sc Sc0 4 0.0092 0.2500 0.1947 1 Cu Cu1 4 0.1574 0.2500 0.5663 1 Si Si2 4 0.2287 0.7500 0.3908 1 ]
0.0
Ricci_MP
ScCuSi
14.1652
14.1527
14.1135
14.2192
mp-770663
1
423560809908192.2
713882301727377.2
836184933420604.0
801260529543787.4
data_[Li4Fe2B2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [5.8146] _cell_length_b [5.3583] _cell_length_c [4.8006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Li2FeBO4] _chemical_formula_sum '[Li4 Fe2 B2 O8]' _cell_volume [149.5713] _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 0.2474 0.3364 0.9934 1 Fe Fe1 2 0.0000 0.1419 0.4961 1 B B2 2 0.0000 0.8278 0.0024 1 O O3 4 0.2129 0.6938 0.9045 1 O O4 2 0.0000 0.0916 0.8933 1 O O5 2 0.0000 0.8318 0.3123 1 ]
2.33420611320273
Ricci_MP
Li2FeBO4
14.6269
14.8536
14.9223
14.9038
mp-772852
0
217417988247674.25
171990771211027.22
143227070618326.22
117632269109654.12
data_[Na12Zn16P16H16N4O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [8.3231] _cell_length_b [10.4910] _cell_length_c [17.5868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Na3Zn4P4H4NO16] _chemical_formula_sum '[Na12 Zn16 P16 H16 N4 O64]' _cell_volume [1535.6340] _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 8 0.0124 0.3161 0.9962 1 Na Na1 4 0.0000 0.0276 0.2500 1 Zn Zn2 8 0.1734 0.0506 0.4257 1 Zn Zn3 8 0.1963 0.3202 0.1624 1 P P4 8 0.2051 0.3139 0.3428 1 P P5 8 0.2112 0.0689 0.0800 1 H H6 8 0.0243 0.4744 0.7964 1 H H7 8 0.1005 0.3604 0.7396 1 N N8 4 0.0000 0.4169 0.7500 1 O O9 8 0.0313 0.3608 0.3618 1 O O10 8 0.0437 0.1097 0.0505 1 O O11 8 0.1865 0.0652 0.8383 1 O O12 8 0.1918 0.3076 0.5986 1 O O13 8 0.1948 0.0142 0.6529 1 O O14 8 0.1965 0.4957 0.0164 1 O O15 8 0.2086 0.2430 0.2647 1 O O16 8 0.2312 0.2776 0.9050 1 ]
3.84669646229311
Ricci_MP
Na3Zn4P4H4NO16
14.3373
14.2355
14.156
14.0705
mp-561639
0
1222338048055668.2
1200607171357844.2
1115685685679967.4
992836283966832.8
data_[Cs4Sb4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9983] _cell_length_b [9.9551] _cell_length_c [7.1881] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsSbS2] _chemical_formula_sum '[Cs4 Sb4 S8]' _cell_volume [559.2343] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.3462 0.5718 0.2124 1 Sb Sb1 4 0.1013 0.1634 0.1453 1 S S2 4 0.1868 0.5675 0.6951 1 S S3 4 0.3080 0.2454 0.9550 1 ]
1.7235010252327505
Ricci_MP
CsSbS2
15.0872
15.0794
15.0475
14.9969
mp-31537
1
55352871418029.49
46331688056380.65
40526756576430.016
35531149410332.24
data_[Li6Co6P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [7.4681] _cell_length_b [7.4681] _cell_length_c [9.5101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [159] _chemical_formula_structural [LiCoPO4] _chemical_formula_sum '[Li6 Co6 P6 O24]' _cell_volume [459.3470] _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 [ Li Li0 6 0.0477 0.2567 0.2522 1 Co Co1 6 0.0500 0.5917 0.4786 1 P P2 2 0.0000 0.0000 0.5000 1 P P3 2 0.3333 0.6667 0.1764 1 P P4 2 0.3333 0.6667 0.7725 1 O O5 6 0.1016 0.8768 0.4414 1 O O6 6 0.1142 0.5036 0.8214 1 O O7 6 0.1681 0.7184 0.1240 1 O O8 2 0.0000 0.0000 0.1621 1 O O9 2 0.3333 0.6667 0.3424 1 O O10 2 0.3333 0.6667 0.6038 1 ]
2.9333055459564203
Ricci_MP
LiCoPO4
13.7431
13.6659
13.6077
13.5506
mp-759367
0
63815262377074.25
234867203749156.4
531166068092924.25
1212618453862507.8
data_[Yb4Nd4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.9077] _cell_length_b [4.9077] _cell_length_c [9.8414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [YbNdO2] _chemical_formula_sum '[Yb4 Nd4 O8]' _cell_volume [237.0327] _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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 O O2 8 0.0000 0.0000 0.2420 1 ]
0.0
Ricci_MP
YbNdO2
13.8049
14.3708
14.7252
15.0837
mp-568433
0
519484677466077.0
765860471087875.4
818916575830027.6
786944190836239.0
data_[Hg8C4N8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2638] _cell_length_b [9.1647] _cell_length_c [8.4151] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2637] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Hg2C(NCl)2] _chemical_formula_sum '[Hg8 C4 N8 Cl8]' _cell_volume [608.6084] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.1184 0.1806 0.2315 1 Hg Hg1 2 0.5000 0.0000 0.0000 1 Hg Hg2 2 0.5000 0.0000 0.5000 1 C C3 4 0.1324 0.5888 0.9156 1 N N4 4 0.0303 0.6726 0.9419 1 N N5 4 0.2330 0.0075 0.3951 1 Cl Cl6 4 0.1996 0.0214 0.9321 1 Cl Cl7 4 0.4802 0.2463 0.2578 1 ]
1.86759890846338
Ricci_MP
Hg2C(NCl)2
14.7156
14.8841
14.9132
14.8959
mp-19293
0
15392159020766.9
10330627815898.824
3236272789399.274
3476863222874.77
data_[Sr4Fe2O6F2] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9298] _cell_length_b [3.9298] _cell_length_c [13.2411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Sr2FeO3F] _chemical_formula_sum '[Sr4 Fe2 O6 F2]' _cell_volume [204.4897] _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 0.5000 0.1044 1 Sr Sr1 2 0.0000 0.5000 0.3761 1 Fe Fe2 2 0.0000 0.5000 0.7721 1 O O3 4 0.0000 0.0000 0.2538 1 O O4 2 0.0000 0.5000 0.9179 1 F F5 2 0.0000 0.5000 0.5653 1 ]
0.0
Ricci_MP
Sr2FeO3F
13.1873
13.0141
12.51
12.5412
mp-866668
0
38860993233847.58
119634606486147.16
215295275382632.0
316373213309139.94
data_[Rb8Sb4Br24] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.0125] _cell_length_b [11.0125] _cell_length_c [11.0125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2SbBr6] _chemical_formula_sum '[Rb8 Sb4 Br24]' _cell_volume [1335.5325] _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 Sb Sb1 4 0.0000 0.0000 0.5000 1 Br Br2 24 0.0000 0.0000 0.2540 1 ]
0.0
Ricci_MP
Rb2SbBr6
13.5895
14.0779
14.333
14.5002
mp-559275
0
389946212896933.7
423079730117537.7
407586773665748.7
376600636283576.7
data_[Na12Fe20O36] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.6486] _cell_length_b [12.2901] _cell_length_c [5.4124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6157] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na3Fe5O9] _chemical_formula_sum '[Na12 Fe20 O36]' _cell_volume [907.8322] _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 8 0.2408 0.0780 0.2640 1 Na Na1 4 0.0000 0.4088 0.7500 1 Fe Fe2 8 0.1160 0.3187 0.2850 1 Fe Fe3 8 0.1399 0.1603 0.7821 1 Fe Fe4 4 0.0000 0.0639 0.2500 1 O O5 8 0.0817 0.0522 0.5709 1 O O6 8 0.0959 0.1810 0.1194 1 O O7 8 0.1336 0.2989 0.6323 1 O O8 8 0.2291 0.3929 0.1749 1 O O9 4 0.0000 0.4047 0.2500 1 ]
1.7078952965890402
Ricci_MP
Na3Fe5O9
14.591
14.6264
14.6102
14.5759
mp-757594
1
309819473822191.75
241886953498942.25
198807532204179.1
158238172028487.0
data_[Os6O12F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_1] _cell_length_a [5.0212] _cell_length_b [5.0212] _cell_length_c [27.8725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [169] _chemical_formula_structural [Os(OF2)2] _chemical_formula_sum '[Os6 O12 F24]' _cell_volume [608.5753] _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 [ Os Os0 6 0.0097 0.4653 0.8347 1 O O1 6 0.1798 0.7368 0.5402 1 O O2 6 0.2568 0.7388 0.7952 1 F F3 6 0.0391 0.2555 0.3733 1 F F4 6 0.0442 0.8648 0.2962 1 F F5 6 0.1494 0.4785 0.7048 1 F F6 6 0.2272 0.6619 0.9663 1 ]
1.9047968702
Ricci_MP
Os(OF2)2
14.4911
14.3836
14.2984
14.1993
mp-765991
1
117570813186622.77
167462765242900.0
196607559332176.84
206334133293250.97
data_[Li2Mn4O3F8] 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 [P-1] _cell_length_a [5.1242] _cell_length_b [6.5857] _cell_length_c [6.9421] _cell_angle_alpha [108.4042] _cell_angle_beta [105.9149] _cell_angle_gamma [96.9482] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Mn4O3F8] _chemical_formula_sum '[Li2 Mn4 O3 F8]' _cell_volume [208.1651] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3320 0.8182 0.6018 1 Mn Mn1 2 0.1055 0.7522 0.0261 1 Mn Mn2 2 0.3354 0.3772 0.7638 1 O O3 2 0.2609 0.4780 0.0383 1 O O4 1 0.0000 0.0000 0.0000 1 F F5 2 0.0486 0.7953 0.3440 1 F F6 2 0.1991 0.6536 0.7424 1 F F7 2 0.3922 0.2926 0.5009 1 F F8 2 0.4950 0.1035 0.8083 1 ]
0.0
Ricci_MP
Li2Mn4O3F8
14.0703
14.2239
14.2936
14.3146
mp-17148
0
618092997380291.4
565897702572942.1
492248050158888.8
422477491325494.56
data_[Na12Ga4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5757] _cell_length_b [7.3498] _cell_length_c [15.2783] _cell_angle_alpha [90.0000] _cell_angle_beta [119.3426] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na3GaSe3] _chemical_formula_sum '[Na12 Ga4 Se12]' _cell_volume [741.5465] _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 0.0595 0.0292 0.2870 1 Na Na1 4 0.2721 0.0035 0.1065 1 Na Na2 4 0.3142 0.5036 0.1047 1 Ga Ga3 4 0.3334 0.6443 0.4179 1 Se Se4 4 0.0494 0.7395 0.9289 1 Se Se5 4 0.3443 0.7486 0.2716 1 Se Se6 4 0.3458 0.1953 0.9265 1 ]
2.05919426222164
Ricci_MP
Na3GaSe3
14.7911
14.7527
14.6922
14.6258
mp-13931
1
76635370351672.7
69859152695793.77
82728922915025.55
97814812045486.7
data_[Ba8Tb4Re4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4923] _cell_length_b [8.4923] _cell_length_c [8.4923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2TbReO6] _chemical_formula_sum '[Ba8 Tb4 Re4 O24]' _cell_volume [612.4558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2343 1 ]
0.0
Ricci_MP
Ba2TbReO6
13.8844
13.8442
13.9177
13.9904
mp-40066
1
755747875819417.9
1286818573602546.8
1623955227214303.2
1827689427929244.8
data_[Ca2La2Mn2Fe2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.4889] _cell_length_b [5.5066] _cell_length_c [9.4660] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3933] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [CaLaMnFeO6] _chemical_formula_sum '[Ca2 La2 Mn2 Fe2 O12]' _cell_volume [233.2323] _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 0.7401 0.2862 0.2499 1 La La1 2 0.2562 0.2235 0.7500 1 Mn Mn2 2 0.4998 0.2500 0.4994 1 Fe Fe3 2 0.0011 0.2500 0.0007 1 O O4 2 0.1767 0.2368 0.2564 1 O O5 2 0.2661 0.4688 0.5380 1 O O6 2 0.3293 0.0274 0.0417 1 O O7 2 0.6795 0.4768 0.9615 1 O O8 2 0.7359 0.0360 0.4588 1 O O9 2 0.8151 0.2668 0.7438 1 ]
1.36889587646116
Ricci_MP
CaLaMnFeO6
14.8784
15.1095
15.2106
15.2619
mp-541951
0
99362069501082.28
125304181803716.12
116878144708821.84
89798719453304.17
data_[Zr12P12Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.5490] _cell_length_b [3.8587] _cell_length_c [10.0825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Zr3P3Pd4] _chemical_formula_sum '[Zr12 P12 Pd16]' _cell_volume [643.8495] _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 [ Zr Zr0 4 0.0483 0.7500 0.3830 1 Zr Zr1 4 0.0607 0.2500 0.9110 1 Zr Zr2 4 0.2396 0.7500 0.5234 1 P P3 4 0.0451 0.2500 0.1804 1 P P4 4 0.1142 0.2500 0.5370 1 P P5 4 0.1774 0.7500 0.8887 1 Pd Pd6 4 0.0814 0.7500 0.6827 1 Pd Pd7 4 0.1285 0.7500 0.1172 1 Pd Pd8 4 0.1762 0.2500 0.3111 1 Pd Pd9 4 0.2062 0.2500 0.7355 1 ]
0.0
Ricci_MP
Zr3P3Pd4
13.9972
14.098
14.0677
13.9533
mp-28453
0
2177689694962777.5
2659781889301744.5
2719253124174723.5
2335509544025402.0
data_[Cs4Au4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.4547] _cell_length_b [8.4547] _cell_length_c [12.5225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CsAuI3] _chemical_formula_sum '[Cs4 Au4 I12]' _cell_volume [895.1263] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Au Au1 2 0.0000 0.0000 0.0000 1 Au Au2 2 0.0000 0.0000 0.5000 1 I I3 8 0.2266 0.2266 0.0000 1 I I4 4 0.0000 0.0000 0.2900 1 ]
0.73340121779472
Ricci_MP
CsAuI3
15.338
15.4248
15.4344
15.3684
mp-40206
1
120313899454229.2
155634885640456.34
206603093034543.7
405848527320544.8
data_[Ca4Nd4Nb6Fe2O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.5002] _cell_length_b [7.4052] _cell_length_c [12.8836] _cell_angle_alpha [90.0000] _cell_angle_beta [125.0186] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Ca2Nd2Nb3FeO14] _chemical_formula_sum '[Ca4 Nd4 Nb6 Fe2 O28]' _cell_volume [586.0195] _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 0.5000 0.2575 0.7500 1 Ca Ca1 2 0.5000 0.5000 0.0000 1 Nd Nd2 2 0.0000 0.2576 0.7500 1 Nd Nd3 2 0.5000 0.0000 0.0000 1 Nb Nb4 2 0.0000 0.2371 0.2500 1 Nb Nb5 2 0.0000 0.5000 0.0000 1 Nb Nb6 2 0.5000 0.2381 0.2500 1 Fe Fe7 2 0.0000 0.0000 0.0000 1 O O8 4 0.0658 0.4470 0.3705 1 O O9 4 0.0671 0.2519 0.5727 1 O O10 4 0.0765 0.0471 0.3739 1 O O11 4 0.3214 0.4446 0.1275 1 O O12 4 0.3236 0.2450 0.3245 1 O O13 4 0.3275 0.0518 0.1237 1 O O14 4 0.3740 0.2529 0.8737 1 ]
0.0
Ricci_MP
Ca2Nd2Nb3FeO14
14.0803
14.1921
14.3151
14.6084
mp-8416
1
253113235449774.97
640034818808381.9
1064533587635734.4
1635975739964928.0
data_[Ba4Ca4Ga4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.4943] _cell_length_b [5.5241] _cell_length_c [19.8898] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6417] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [BaCaGaF7] _chemical_formula_sum '[Ba4 Ca4 Ga4 F28]' _cell_volume [586.6397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.3173 0.2433 0.5685 1 Ca Ca1 2 0.0000 0.2089 0.7500 1 Ca Ca2 2 0.5000 0.3246 0.2500 1 Ga Ga3 4 0.1781 0.2252 0.3807 1 F F4 4 0.0281 0.4089 0.4386 1 F F5 4 0.1248 0.1297 0.1841 1 F F6 4 0.1559 0.0551 0.9364 1 F F7 4 0.2463 0.4906 0.3247 1 F F8 4 0.2674 0.3708 0.6917 1 F F9 4 0.3471 0.0240 0.3232 1 F F10 4 0.4995 0.2840 0.0576 1 ]
5.85369929027127
Ricci_MP
BaCaGaF7
14.4033
14.8062
15.0272
15.2138
mp-771867
0
202151994219789.72
175941639232039.97
144669676576736.5
113268508191548.06
data_[Ti6V2O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.9505] _cell_length_b [5.9505] _cell_length_c [9.0092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Ti3VO8] _chemical_formula_sum '[Ti6 V2 O16]' _cell_volume [276.2630] _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 6 0.1668 0.3336 0.2093 1 V V1 2 0.3333 0.6667 0.4854 1 O O2 6 0.0496 0.5248 0.3394 1 O O3 6 0.1697 0.8303 0.6045 1 O O4 2 0.0000 0.0000 0.3124 1 O O5 2 0.3333 0.6667 0.0981 1 ]
1.57869564602176
Ricci_MP
Ti3VO8
14.3057
14.2454
14.1604
14.0541
mp-4573
1
660670510983382.5
1755525947191718.2
3352514311034757.0
6177361204042121.0
data_[Tl3Sb3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5024] _cell_length_b [4.5024] _cell_length_c [23.6962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlSbTe2] _chemical_formula_sum '[Tl3 Sb3 Te6]' _cell_volume [415.9984] _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 [ Tl Tl0 3 0.0000 0.0000 0.0000 1 Sb Sb1 3 -0.0000 -0.0000 0.5000 1 Te Te2 6 0.0000 0.0000 0.2393 1 ]
0.15499604246656
Ricci_MP
TlSbTe2
14.82
15.2444
15.5254
15.7908