Material ID
string | dope_type
string | pf_at_500K
string | CIF
string | Database
string | Reduced Formula
string | norm_pf_at_500K
string |
|---|---|---|---|---|---|---|
mp-2969
|
0
|
1252968200561431.2
|
data_[Cs4Sb4Se8]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0709]
_cell_length_b [10.2635]
_cell_length_c [7.5901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSbSe2]
_chemical_formula_sum '[Cs4 Sb4 Se8]'
_cell_volume [613.8855]
_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 0.3459 0.5635 0.2140 1
Sb Sb1 4 0.0889 0.1651 0.1352 1
Se Se2 4 0.1760 0.5751 0.6971 1
Se Se3 4 0.3111 0.2484 0.9558 1
]
|
Ricci_MP
|
CsSbSe2
|
15.0979
|
mp-28516
|
1
|
139680252463049.8
|
data_[Lu12Mn12Ge24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.3959]
_cell_length_b [18.3639]
_cell_length_c [8.1976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LuMnGe2]
_chemical_formula_sum '[Lu12 Mn12 Ge24]'
_cell_volume [812.3016]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.0000 0.0936 0.2521 1
Lu Lu1 4 0.0000 0.3594 0.5000 1
Mn Mn2 8 0.2500 0.2500 0.2521 1
Mn Mn3 4 0.0000 0.5000 0.2486 1
Ge Ge4 8 0.0000 0.3618 0.1554 1
Ge Ge5 4 0.0000 0.2027 0.5000 1
Ge Ge6 4 0.0000 0.2109 0.0000 1
Ge Ge7 4 0.2457 0.0000 0.0000 1
Ge Ge8 4 0.2464 0.0000 0.5000 1
]
|
Ricci_MP
|
LuMnGe2
|
14.1451
|
mp-10778
|
0
|
1527402474662074.0
|
data_[Rb3Pr3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4154]
_cell_length_b [4.4154]
_cell_length_c [24.0930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbPrSe2]
_chemical_formula_sum '[Rb3 Pr3 Se6]'
_cell_volume [406.7875]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Pr Pr1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2340 1
]
|
Ricci_MP
|
RbPrSe2
|
15.184
|
mp-754555
|
0
|
2563081976594457.0
|
data_[Ho3Tl3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4743]
_cell_length_b [3.4743]
_cell_length_c [19.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HoTlO2]
_chemical_formula_sum '[Ho3 Tl3 O6]'
_cell_volume [203.8299]
_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
[
Ho Ho0 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 0.2235 1
]
|
Ricci_MP
|
HoTlO2
|
15.4088
|
mp-639150
|
1
|
637889735818318.0
|
data_[Ba2In8Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [8.7455]
_cell_length_b [4.4721]
_cell_length_c [8.0697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [BaIn4Ir]
_chemical_formula_sum '[Ba2 In8 Ir2]'
_cell_volume [315.6136]
_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 0.2500 0.0000 0.6078 1
In In1 4 0.0683 0.5000 0.2996 1
In In2 2 0.0000 0.0000 0.0000 1
In In3 2 0.2500 0.5000 0.9449 1
Ir Ir4 2 0.2500 0.0000 0.1841 1
]
|
Ricci_MP
|
BaIn4Ir
|
14.8047
|
mp-672394
|
1
|
175426839714135.2
|
data_[Yb2In8Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.4048]
_cell_length_b [7.4176]
_cell_length_c [8.6383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [YbIn4Ni]
_chemical_formula_sum '[Yb2 In8 Ni2]'
_cell_volume [273.0048]
_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
[
Yb Yb0 2 0.1239 0.2469 0.2546 1
In In1 2 0.0654 0.7523 0.1411 1
In In2 2 0.3178 0.4500 0.6285 1
In In3 2 0.3207 0.0448 0.6304 1
In In4 2 0.4995 0.9985 0.9967 1
Ni Ni5 2 0.2242 0.7466 0.4561 1
]
|
Ricci_MP
|
YbIn4Ni
|
14.2441
|
mp-554412
|
0
|
646270987848911.1
|
data_[Rb2Ta2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
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 [8.7513]
_cell_length_b [5.2857]
_cell_length_c [8.5806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbTa(PO4)2]
_chemical_formula_sum '[Rb2 Ta2 P4 O16]'
_cell_volume [396.2934]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Ta Ta1 2 0.0000 0.0000 0.5000 1
P P2 4 0.1436 0.5000 0.2987 1
O O3 8 0.0473 0.2633 0.3441 1
O O4 4 0.1808 0.5000 0.1316 1
O O5 4 0.2124 0.0000 0.5835 1
]
|
Ricci_MP
|
RbTa(PO4)2
|
14.8104
|
mp-18856
|
0
|
1646797953351139.8
|
data_[Mo8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4368]
_cell_length_b [7.7958]
_cell_length_c [10.9064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.7546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoO3]
_chemical_formula_sum '[Mo8 O24]'
_cell_volume [464.2815]
_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
[
Mo Mo0 4 0.0348 0.0330 0.2854 1
Mo Mo1 4 0.4652 0.5353 0.7159 1
O O2 4 0.0113 0.7414 0.7331 1
O O3 4 0.2277 0.0279 0.7286 1
O O4 4 0.2285 0.0276 0.2276 1
O O5 4 0.2722 0.5244 0.4978 1
O O6 4 0.2766 0.0056 0.5021 1
O O7 4 0.4711 0.7411 0.2510 1
]
|
Ricci_MP
|
MoO3
|
15.2166
|
mp-695787
|
1
|
245012978005657.6
|
data_[Li2Mn2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1719]
_cell_length_b [6.9124]
_cell_length_c [8.0719]
_cell_angle_alpha [112.4992]
_cell_angle_beta [90.6858]
_cell_angle_gamma [92.3144]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnP2O7]
_chemical_formula_sum '[Li2 Mn2 P4 O14]'
_cell_volume [266.2741]
_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 1 0.2390 0.8363 0.4290 1
Li Li1 1 0.7044 0.1622 0.9908 1
Mn Mn2 1 0.2442 0.2157 0.2718 1
Mn Mn3 1 0.7788 0.7664 0.7302 1
P P4 1 0.2314 0.1107 0.8254 1
P P5 1 0.2854 0.4626 0.6965 1
P P6 1 0.7175 0.5386 0.3022 1
P P7 1 0.7596 0.8870 0.1763 1
O O8 1 0.0479 0.9449 0.2360 1
O O9 1 0.1270 0.6514 0.7764 1
O O10 1 0.1720 0.2942 0.5196 1
O O11 1 0.2733 0.3476 0.8375 1
O O12 1 0.3218 0.1395 0.0166 1
O O13 1 0.3979 0.9641 0.6825 1
O O14 1 0.4263 0.4999 0.3268 1
O O15 1 0.5649 0.0180 0.3042 1
O O16 1 0.5754 0.5107 0.6800 1
O O17 1 0.7065 0.8751 0.9848 1
O O18 1 0.7237 0.6454 0.1560 1
O O19 1 0.8518 0.7016 0.4733 1
O O20 1 0.8634 0.3402 0.2157 1
O O21 1 0.9383 0.0552 0.7900 1
]
|
Ricci_MP
|
LiMnP2O7
|
14.3892
|
mp-764243
|
0
|
670637777269217.1
|
data_[V4O4F12]
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 [C2]
_cell_length_a [13.3148]
_cell_length_b [4.7318]
_cell_length_c [4.6510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [275.9329]
_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 0.1842 0.7905 0.2098 1
O O1 4 0.1974 0.0343 0.4752 1
F F2 4 0.0840 0.9336 0.8840 1
F F3 4 0.0953 0.5443 0.2815 1
F F4 4 0.2086 0.4241 0.9253 1
]
|
Ricci_MP
|
VOF3
|
14.8265
|
mp-560562
|
1
|
149494624554157.16
|
data_[Rb8Cr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7305]
_cell_length_b [8.7305]
_cell_length_c [8.7305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2CrF6]
_chemical_formula_sum '[Rb8 Cr4 F24]'
_cell_volume [665.4548]
_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
Cr Cr1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2141 1
]
|
Ricci_MP
|
Rb2CrF6
|
14.1746
|
mp-849377
|
0
|
557865104836657.06
|
data_[Ni12O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.0777]
_cell_length_b [6.6816]
_cell_length_c [7.3087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ni6OF11]
_chemical_formula_sum '[Ni12 O2 F22]'
_cell_volume [412.1213]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0010 0.0000 0.5001 1
Ni Ni1 2 0.1631 0.5000 0.1715 1
Ni Ni2 2 0.1652 0.5000 0.6605 1
Ni Ni3 2 0.3333 0.0000 0.8334 1
Ni Ni4 2 0.3399 0.0000 0.3319 1
Ni Ni5 2 0.4983 0.5000 0.0006 1
O O6 2 0.0662 0.5000 0.3704 1
F F7 4 0.1660 0.1962 0.6670 1
F F8 4 0.3345 0.3042 0.3330 1
F F9 4 0.4993 0.1971 0.0000 1
F F10 2 0.1057 0.0000 0.2991 1
F F11 2 0.2314 0.0000 0.0350 1
F F12 2 0.2639 0.5000 0.9634 1
F F13 2 0.3988 0.5000 0.7026 1
F F14 2 0.4336 0.0000 0.6313 1
]
|
Ricci_MP
|
Ni6OF11
|
14.7465
|
mp-18892
|
1
|
194460073164132.4
|
data_[K4Ba4V4O16]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8874]
_cell_length_b [6.0253]
_cell_length_c [10.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KBaVO4]
_chemical_formula_sum '[K4 Ba4 V4 O16]'
_cell_volume [502.5613]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1636 0.7500 0.4266 1
Ba Ba1 4 0.0025 0.2500 0.1962 1
V V2 4 0.2278 0.7500 0.0833 1
O O3 8 0.2075 0.0108 0.6630 1
O O4 4 0.0084 0.7500 0.0717 1
O O5 4 0.1889 0.2500 0.4296 1
]
|
Ricci_MP
|
KBaVO4
|
14.2888
|
mp-675723
|
0
|
82993725419683.5
|
data_[Nb4Hg8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6508]
_cell_length_b [10.6771]
_cell_length_c [7.9955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NbHg2F6]
_chemical_formula_sum '[Nb4 Hg8 F24]'
_cell_volume [698.6196]
_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
[
Nb Nb0 4 0.0000 0.3752 0.7500 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.2500 0.2500 0.5000 1
F F3 8 0.1551 0.3738 0.0642 1
F F4 8 0.1804 0.3751 0.7461 1
F F5 4 0.0000 0.1931 0.7500 1
F F6 4 0.0000 0.4433 0.2500 1
]
|
Ricci_MP
|
NbHg2F6
|
13.919
|
mp-569558
|
0
|
64574974294543.445
|
data_[Al4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8703]
_cell_length_b [3.2780]
_cell_length_c [9.0828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlAu2]
_chemical_formula_sum '[Al4 Au8]'
_cell_volume [204.5527]
_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
[
Al Al0 4 0.1296 0.2500 0.2205 1
Au Au1 4 0.0864 0.2500 0.6159 1
Au Au2 4 0.1502 0.2500 0.9229 1
]
|
Ricci_MP
|
AlAu2
|
13.8101
|
mp-774013
|
1
|
5267256827655.275
|
data_[Li3V6Fe4Cu2O24]
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
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7700]
_cell_length_b [8.1983]
_cell_length_c [9.9777]
_cell_angle_alpha [106.6984]
_cell_angle_beta [104.2836]
_cell_angle_gamma [103.0832]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3V6Fe4(CuO12)2]
_chemical_formula_sum '[Li3 V6 Fe4 Cu2 O24]'
_cell_volume [486.9673]
_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 0.3952 0.0575 0.0995 1
Li Li1 1 0.0000 0.0000 0.0000 1
V V2 2 0.1217 0.6106 0.8403 1
V V3 2 0.2216 0.1615 0.7664 1
V V4 2 0.4083 0.2321 0.3798 1
Fe Fe5 2 0.0447 0.7039 0.5110 1
Fe Fe6 2 0.3783 0.4496 0.1070 1
Cu Cu7 2 0.2829 0.7856 0.2980 1
O O8 2 0.0052 0.2152 0.6651 1
O O9 2 0.0818 0.5615 0.6475 1
O O10 2 0.1203 0.4993 0.1460 1
O O11 2 0.1870 0.9415 0.6795 1
O O12 2 0.1949 0.8350 0.9347 1
O O13 2 0.2316 0.2868 0.4681 1
O O14 2 0.2317 0.1918 0.9537 1
O O15 2 0.3093 0.0081 0.2596 1
O O16 2 0.3285 0.5305 0.9232 1
O O17 2 0.3389 0.7251 0.4883 1
O O18 2 0.4361 0.3367 0.2519 1
O O19 2 0.4762 0.2802 0.7667 1
]
|
Ricci_MP
|
Li3V6Fe4(CuO12)2
|
12.7216
|
mp-581934
|
0
|
639197320025612.1
|
data_[Pu3Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5984]
_cell_length_b [4.5984]
_cell_length_c [4.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Pu3Ge]
_chemical_formula_sum '[Pu3 Ge1]'
_cell_volume [97.2352]
_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
[
Pu Pu0 3 0.0000 0.5000 0.5000 1
Ge Ge1 1 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Pu3Ge
|
14.8056
|
mp-17914
|
1
|
476294871789997.3
|
data_[Ca4Ga16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2792]
_cell_length_b [9.2193]
_cell_length_c [5.6809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaGa4O7]
_chemical_formula_sum '[Ca4 Ga16 O28]'
_cell_volume [673.1861]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2922 0.7500 1
Ga Ga1 8 0.1209 0.0645 0.2451 1
Ga Ga2 8 0.1600 0.4153 0.3147 1
O O3 8 0.1131 0.2510 0.1355 1
O O4 8 0.1141 0.4331 0.5958 1
O O5 8 0.1928 0.0612 0.5800 1
O O6 4 0.0000 0.0357 0.7500 1
]
|
Ricci_MP
|
CaGa4O7
|
14.6779
|
mp-863906
|
0
|
2107712713521.396
|
data_[Li2Ni8P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4004]
_cell_length_b [7.7738]
_cell_length_c [9.5775]
_cell_angle_alpha [110.0372]
_cell_angle_beta [111.5700]
_cell_angle_gamma [94.8596]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiNi4(PO4)3]
_chemical_formula_sum '[Li2 Ni8 P6 O24]'
_cell_volume [467.1783]
_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 0.3604 0.1822 0.3883 1
Ni Ni1 2 0.0128 0.7924 0.4450 1
Ni Ni2 2 0.2781 0.9041 0.9219 1
Ni Ni3 2 0.2859 0.5369 0.9342 1
Ni Ni4 2 0.2891 0.6016 0.2915 1
P P5 2 0.0229 0.2460 0.9351 1
P P6 2 0.3112 0.5509 0.6088 1
P P7 2 0.4043 0.1349 0.7475 1
O O8 2 0.0528 0.7224 0.2300 1
O O9 2 0.0866 0.0625 0.9085 1
O O10 2 0.1423 0.7478 0.0008 1
O O11 2 0.1786 0.0488 0.6270 1
O O12 2 0.1973 0.3395 0.5064 1
O O13 2 0.1975 0.4218 0.0589 1
O O14 2 0.2450 0.6690 0.5023 1
O O15 2 0.2578 0.6325 0.7589 1
O O16 2 0.4327 0.3380 0.8715 1
O O17 2 0.4619 0.4216 0.3377 1
O O18 2 0.4679 0.8566 0.3465 1
O O19 2 0.4711 0.0134 0.8505 1
]
|
Ricci_MP
|
LiNi4(PO4)3
|
12.3238
|
mp-767114
|
0
|
118791032463189.31
|
data_[Sn4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9300]
_cell_length_b [13.0019]
_cell_length_c [12.7724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.7113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnP4O11]
_chemical_formula_sum '[Sn4 P16 O44]'
_cell_volume [1071.9359]
_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 0.4930 0.5321 0.2701 1
P P1 4 0.1316 0.0038 0.8277 1
P P2 4 0.1523 0.1671 0.2740 1
P P3 4 0.1525 0.6562 0.8938 1
P P4 4 0.4988 0.2080 0.5881 1
O O5 4 0.0071 0.2463 0.6547 1
O O6 4 0.0078 0.0973 0.2755 1
O O7 4 0.0518 0.5929 0.7518 1
O O8 4 0.2031 0.5974 0.0131 1
O O9 4 0.2099 0.5142 0.4737 1
O O10 4 0.2668 0.0307 0.8027 1
O O11 4 0.2683 0.1128 0.2479 1
O O12 4 0.2827 0.2313 0.4189 1
O O13 4 0.3356 0.7175 0.9300 1
O O14 4 0.4682 0.7001 0.3287 1
O O15 4 0.4965 0.1015 0.6278 1
]
|
Ricci_MP
|
SnP4O11
|
14.0748
|
mp-314
|
1
|
441124657905030.8
|
data_[Th6Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.0177]
_cell_length_b [8.0177]
_cell_length_c [4.1398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Th3Ge2]
_chemical_formula_sum '[Th6 Ge4]'
_cell_volume [266.1235]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.1769 0.3231 0.5000 1
Th Th1 2 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.1210 0.6210 0.0000 1
]
|
Ricci_MP
|
Th3Ge2
|
14.6446
|
mp-17839
|
0
|
269064495885435.25
|
data_[K12Na4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3629]
_cell_length_b [5.9811]
_cell_length_c [15.4104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Na(SeO4)2]
_chemical_formula_sum '[K12 Na4 Se8 O32]'
_cell_volume [955.1624]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1696 0.4743 0.5931 1
K K1 4 0.0000 0.0528 0.2500 1
Na Na2 4 0.0000 0.0000 0.0000 1
Se Se3 8 0.1643 0.4813 0.8662 1
O O4 8 0.0850 0.2396 0.8820 1
O O5 8 0.0894 0.3161 0.4230 1
O O6 8 0.1681 0.4449 0.2624 1
O O7 8 0.1849 0.0441 0.0944 1
]
|
Ricci_MP
|
K3Na(SeO4)2
|
14.4299
|
mp-767590
|
0
|
485899149912319.25
|
data_[Li4V2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2299]
_cell_length_b [7.6641]
_cell_length_c [7.7640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2V(CO3)2]
_chemical_formula_sum '[Li4 V2 C4 O12]'
_cell_volume [288.1379]
_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 0.0828 0.1152 0.1884 1
V V1 2 0.5000 0.0000 0.0000 1
C C2 4 0.3480 0.7413 0.6769 1
O O3 4 0.1896 0.6083 0.5951 1
O O4 4 0.2581 0.6414 0.2577 1
O O5 4 0.4091 0.2453 0.8319 1
]
|
Ricci_MP
|
Li2V(CO3)2
|
14.6865
|
mp-764787
|
0
|
233623285494107.1
|
data_[Li4V4O4F12]
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 [P2_1/c]
_cell_length_a [4.5079]
_cell_length_b [4.7959]
_cell_length_c [12.6334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiVOF3]
_chemical_formula_sum '[Li4 V4 O4 F12]'
_cell_volume [255.9685]
_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 0.0487 0.2462 0.5566 1
V V1 4 0.3458 0.2198 0.8185 1
O O2 4 0.4357 0.0567 0.1977 1
F F3 4 0.0435 0.5650 0.8042 1
F F4 4 0.1837 0.0911 0.9311 1
F F5 4 0.3276 0.5838 0.0676 1
]
|
Ricci_MP
|
LiVOF3
|
14.3685
|
mp-23556
|
1
|
664942973765560.4
|
data_[Rb6Mn4Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0998]
_cell_length_b [5.0998]
_cell_length_c [26.4512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb3Mn2Cl7]
_chemical_formula_sum '[Rb6 Mn4 Cl14]'
_cell_volume [687.9448]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.1831 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.0000 0.4016 1
Cl Cl3 8 0.0000 0.5000 0.0960 1
Cl Cl4 4 0.0000 0.0000 0.3072 1
Cl Cl5 2 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
Rb3Mn2Cl7
|
14.8228
|
mp-615366
|
1
|
241880600464897.7
|
data_[Fe4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [5.7674]
_cell_length_b [6.5155]
_cell_length_c [5.6883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [FeS2]
_chemical_formula_sum '[Fe4 S8]'
_cell_volume [213.7538]
_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 0.1042 0.2500 1
S S1 8 0.1354 0.2257 0.8890 1
]
|
Ricci_MP
|
FeS2
|
14.3836
|
mp-3009
|
0
|
138584944537331.5
|
data_[Rb8Be4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8051]
_cell_length_b [5.9826]
_cell_length_c [10.4351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2BeF4]
_chemical_formula_sum '[Rb8 Be4 F16]'
_cell_volume [487.2704]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0122 0.2500 0.3084 1
Rb Rb1 4 0.1632 0.7500 0.0921 1
Be Be2 4 0.2370 0.7500 0.4187 1
F F3 8 0.1910 0.0348 0.8510 1
F F4 4 0.0369 0.7500 0.4141 1
F F5 4 0.1942 0.2500 0.0612 1
]
|
Ricci_MP
|
Rb2BeF4
|
14.1417
|
mp-28127
|
1
|
1370952788383022.0
|
data_[Na8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8064]
_cell_length_b [14.7568]
_cell_length_c [5.9170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2S5]
_chemical_formula_sum '[Na8 S20]'
_cell_volume [681.6262]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.0535 0.2500 0.8015 1
S S2 8 0.0449 0.6352 0.6077 1
S S3 8 0.2025 0.6029 0.3378 1
S S4 4 0.1432 0.7500 0.7663 1
]
|
Ricci_MP
|
Na2S5
|
15.137
|
mp-769760
|
1
|
225609238641944.16
|
data_[Li4Al2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.2408]
_cell_length_b [5.5030]
_cell_length_c [5.0033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2AlCoO4]
_chemical_formula_sum '[Li4 Al2 Co2 O8]'
_cell_volume [171.8287]
_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 0.2493 0.3353 0.9927 1
Al Al1 2 0.0000 0.1575 0.4989 1
Co Co2 2 0.0000 0.8290 0.9945 1
O O3 4 0.2385 0.3128 0.3970 1
O O4 2 0.0000 0.1484 0.8552 1
O O5 2 0.0000 0.8547 0.3719 1
]
|
Ricci_MP
|
Li2AlCoO4
|
14.3534
|
mp-779192
|
0
|
403290272547594.7
|
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 [Pna2_1]
_cell_length_a [11.2538]
_cell_length_b [5.2082]
_cell_length_c [5.9674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li4 Co4 Si4 O16]'
_cell_volume [349.7620]
_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 0.1726 0.6973 0.4840 1
Co Co1 4 0.0779 0.3229 0.7575 1
Si Si2 4 0.0775 0.1839 0.2505 1
O O3 4 0.0537 0.6780 0.7329 1
O O4 4 0.0624 0.8707 0.2720 1
O O5 4 0.1476 0.2892 0.4746 1
O O6 4 0.1573 0.2507 0.0251 1
]
|
Ricci_MP
|
LiCoSiO4
|
14.6056
|
mp-694876
|
1
|
2796614292152202.5
|
data_[Na3Sr6La3Ti12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.5307]
_cell_length_b [5.5307]
_cell_length_c [23.6207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [NaSr2LaTi4O12]
_chemical_formula_sum '[Na3 Sr6 La3 Ti12 O36]'
_cell_volume [722.5353]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.5000 0.5000 0.3336 1
Na Na1 1 0.0000 0.0000 0.5000 1
Sr Sr2 2 0.0000 0.0000 0.1669 1
Sr Sr3 2 0.5000 0.5000 0.1677 1
Sr Sr4 1 0.0000 0.0000 0.0000 1
Sr Sr5 1 0.5000 0.5000 0.0000 1
La La6 2 0.0000 0.0000 0.3338 1
La La7 1 0.5000 0.5000 0.5000 1
Ti Ti8 4 0.0000 0.5000 0.0837 1
Ti Ti9 4 0.0000 0.5000 0.2517 1
Ti Ti10 4 0.0000 0.5000 0.4172 1
O O11 4 0.0000 0.5000 0.1674 1
O O12 4 0.0000 0.5000 0.3340 1
O O13 4 0.2140 0.2140 0.5848 1
O O14 4 0.2141 0.2141 0.2527 1
O O15 4 0.2254 0.2254 0.9168 1
O O16 4 0.2731 0.2731 0.7491 1
O O17 4 0.2748 0.2748 0.0837 1
O O18 4 0.2866 0.2866 0.4187 1
O O19 2 0.0000 0.5000 0.0000 1
O O20 2 0.0000 0.5000 0.5000 1
]
|
Ricci_MP
|
NaSr2LaTi4O12
|
15.4466
|
mp-554379
|
0
|
3535413096653.014
|
data_[As4Xe4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1582]
_cell_length_b [16.6832]
_cell_length_c [8.3078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsXeF11]
_chemical_formula_sum '[As4 Xe4 F44]'
_cell_volume [852.5511]
_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 0.3962 0.1058 0.2992 1
Xe Xe1 4 0.2033 0.6063 0.7523 1
F F2 4 0.0725 0.6923 0.6202 1
F F3 4 0.1054 0.0790 0.7219 1
F F4 4 0.1620 0.6877 0.9214 1
F F5 4 0.1717 0.0395 0.3561 1
F F6 4 0.1819 0.5516 0.5416 1
F F7 4 0.2620 0.1214 0.1122 1
F F8 4 0.2661 0.1866 0.3858 1
F F9 4 0.3757 0.6599 0.2526 1
F F10 4 0.4744 0.6591 0.6906 1
F F11 4 0.4763 0.5829 0.0050 1
F F12 4 0.4879 0.5139 0.2720 1
]
|
Ricci_MP
|
AsXeF11
|
12.5484
|
mp-569261
|
1
|
53941479341022.13
|
data_[Pr21Co3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.1659]
_cell_length_b [16.1659]
_cell_length_c [11.1768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr7CoI12]
_chemical_formula_sum '[Pr21 Co3 I36]'
_cell_volume [2529.5957]
_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
[
Pr Pr0 18 0.0433 0.8856 0.8587 1
Pr Pr1 3 0.0000 0.0000 0.5000 1
Co Co2 3 0.0000 0.0000 0.0000 1
I I3 18 0.0207 0.4338 0.6616 1
I I4 18 0.0505 0.8698 0.3389 1
]
|
Ricci_MP
|
Pr7CoI12
|
13.7319
|
mp-19866
|
0
|
39653942881511.98
|
data_[U4Te4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6841]
_cell_length_b [4.2147]
_cell_length_c [8.9611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [UTeS]
_chemical_formula_sum '[U4 Te4 S4]'
_cell_volume [290.2177]
_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
[
U U0 4 0.2038 0.2500 0.1210 1
Te Te1 4 0.0246 0.7500 0.3406 1
S S2 4 0.1493 0.7500 0.9277 1
]
|
Ricci_MP
|
UTeS
|
13.5983
|
mp-974571
|
0
|
8108904825425.114
|
data_[Mn6Be2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7908]
_cell_length_b [4.7908]
_cell_length_c [4.0334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mn3Be]
_chemical_formula_sum '[Mn6 Be2]'
_cell_volume [80.1693]
_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 6 0.1722 0.3443 0.2500 1
Be Be1 2 0.3333 0.6667 0.7500 1
]
|
Ricci_MP
|
Mn3Be
|
12.909
|
mp-19011
|
1
|
453874712086897.5
|
data_[Ba12Ni6Te6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8806]
_cell_length_b [5.8806]
_cell_length_c [28.9825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2NiTeO6]
_chemical_formula_sum '[Ba12 Ni6 Te6 O36]'
_cell_volume [867.9773]
_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
[
Ba Ba0 6 0.0000 0.0000 0.1260 1
Ba Ba1 6 0.0000 0.0000 0.2844 1
Ni Ni2 6 0.0000 0.0000 0.4064 1
Te Te3 3 -0.0000 -0.0000 0.0000 1
Te Te4 3 -0.0000 -0.0000 0.5000 1
O O5 18 0.0215 0.5108 0.7059 1
O O6 18 0.0284 0.5142 0.1257 1
]
|
Ricci_MP
|
Ba2NiTeO6
|
14.6569
|
mp-774234
|
1
|
265374559161096.0
|
data_[K6Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.1442]
_cell_length_b [6.1442]
_cell_length_c [8.5087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K3CrO4]
_chemical_formula_sum '[K6 Cr2 O8]'
_cell_volume [321.2161]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1689 0.1689 0.8916 1
]
|
Ricci_MP
|
K3CrO4
|
14.4239
|
mp-29163
|
1
|
1721077993165481.2
|
data_[Ag8Te4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.9200]
_cell_length_b [11.6609]
_cell_length_c [8.0067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ag2TeS3]
_chemical_formula_sum '[Ag8 Te4 S12]'
_cell_volume [589.0011]
_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 0.3387 0.0326 0.8755 1
Ag Ag1 4 0.3852 0.2948 0.4183 1
Te Te2 4 0.3532 0.3587 0.9028 1
S S3 4 0.2357 0.1194 0.5542 1
S S4 4 0.2500 0.4737 0.5155 1
S S5 4 0.2974 0.2131 0.0928 1
]
|
Ricci_MP
|
Ag2TeS3
|
15.2358
|
mp-11554
|
1
|
153214801419449.8
|
data_[Zr1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3601]
_cell_length_b [3.3601]
_cell_length_c [3.3601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZrPt]
_chemical_formula_sum '[Zr1 Pt1]'
_cell_volume [37.9368]
_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
[
Zr Zr0 1 0.5000 0.5000 0.5000 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
ZrPt
|
14.1853
|
mp-11170
|
1
|
87436230290812.66
|
data_[K2Ce2Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5777]
_cell_length_b [6.6066]
_cell_length_c [8.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCeSiS4]
_chemical_formula_sum '[K2 Ce2 Si2 S8]'
_cell_volume [367.3049]
_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 0.2738 0.2500 0.0661 1
Ce Ce1 2 0.2321 0.2500 0.5511 1
Si Si2 2 0.2164 0.7500 0.3184 1
S S3 4 0.0038 0.0014 0.2791 1
S S4 2 0.3979 0.7500 0.5627 1
S S5 2 0.4142 0.7500 0.1683 1
]
|
Ricci_MP
|
KCeSiS4
|
13.9417
|
mp-607223
|
1
|
62881662140085.84
|
data_[Np3In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5811]
_cell_length_b [4.5811]
_cell_length_c [4.5811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Np3In]
_chemical_formula_sum '[Np3 In1]'
_cell_volume [96.1386]
_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
[
Np Np0 3 0.0000 0.5000 0.5000 1
In In1 1 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Np3In
|
13.7985
|
mp-27792
|
0
|
89883042632347.7
|
data_[K8S20O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.4531]
_cell_length_b [11.1416]
_cell_length_c [14.8621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K2S5O16]
_chemical_formula_sum '[K8 S20 O64]'
_cell_volume [1565.3153]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2401 0.0106 0.0483 1
S S1 8 0.0682 0.2491 0.9288 1
S S2 8 0.2184 0.3481 0.2953 1
S S3 4 0.0000 0.1690 0.2500 1
O O4 8 0.0118 0.1294 0.9398 1
O O5 8 0.0275 0.3442 0.5946 1
O O6 8 0.0757 0.2576 0.3204 1
O O7 8 0.1024 0.1067 0.1972 1
O O8 8 0.1562 0.2352 0.8125 1
O O9 8 0.1890 0.2786 0.9845 1
O O10 8 0.2017 0.4397 0.3618 1
O O11 8 0.2082 0.3738 0.2013 1
]
|
Ricci_MP
|
K2S5O16
|
13.9537
|
mp-24123
|
1
|
651128837945075.6
|
data_[Rb8B48H48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3]
_cell_length_a [10.9105]
_cell_length_b [10.9105]
_cell_length_c [10.9105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [202]
_chemical_formula_structural [Rb(BH)6]
_chemical_formula_sum '[Rb8 B48 H48]'
_cell_volume [1298.7823]
_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 0.2500 0.2500 0.2500 1
B B1 48 0.0000 0.1322 0.0814 1
H H2 48 0.0000 0.2267 0.1385 1
]
|
Ricci_MP
|
Rb(BH)6
|
14.8137
|
mp-977107
|
0
|
17957776081496.62
|
data_[Na1Ru1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8675]
_cell_length_b [3.8675]
_cell_length_c [3.8675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaRuO3]
_chemical_formula_sum '[Na1 Ru1 O3]'
_cell_volume [57.8464]
_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
[
Na Na0 1 0.0000 0.0000 0.0000 1
Ru Ru1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
Ricci_MP
|
NaRuO3
|
13.2543
|
mp-12860
|
0
|
601214788690542.9
|
data_[Na6Cu4Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8790]
_cell_length_b [8.9441]
_cell_length_c [5.9554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Cu2SbO6]
_chemical_formula_sum '[Na6 Cu4 Sb2 O12]'
_cell_volume [284.0870]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1726 0.5000 1
Na Na1 2 0.0000 0.5000 0.5000 1
Cu Cu2 4 0.0000 0.3334 0.0000 1
Sb Sb3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1966 0.1642 0.2265 1
O O5 4 0.2459 0.5000 0.1682 1
]
|
Ricci_MP
|
Na3Cu2SbO6
|
14.779
|
mp-558118
|
0
|
592671915610072.9
|
data_[Be3F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [4.9169]
_cell_length_b [4.9169]
_cell_length_c [5.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [BeF2]
_chemical_formula_sum '[Be3 F6]'
_cell_volume [112.8624]
_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
[
Be Be0 3 0.0000 0.5000 0.6667 1
F F1 6 0.2099 0.4198 0.5000 1
]
|
Ricci_MP
|
BeF2
|
14.7728
|
mp-5811
|
0
|
482676153306153.7
|
data_[Cs1Pb1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9025]
_cell_length_b [4.9025]
_cell_length_c [4.9025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsPbF3]
_chemical_formula_sum '[Cs1 Pb1 F3]'
_cell_volume [117.8281]
_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 0.5000 0.5000 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
F F2 3 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
CsPbF3
|
14.6837
|
mp-565648
|
1
|
110121852121233.95
|
data_[K1Mn1Se2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9410]
_cell_length_b [5.1167]
_cell_length_c [8.1497]
_cell_angle_alpha [83.2528]
_cell_angle_beta [85.6525]
_cell_angle_gamma [67.6808]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KMn(SeO4)2]
_chemical_formula_sum '[K1 Mn1 Se2 O8]'
_cell_volume [189.1730]
_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
[
K K0 1 0.0000 0.0000 0.5000 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Se Se2 2 0.3820 0.3702 0.7967 1
O O3 2 0.2371 0.2337 0.9640 1
O O4 2 0.2452 0.7777 0.1865 1
O O5 2 0.2760 0.7172 0.8115 1
O O6 2 0.3140 0.3062 0.6148 1
]
|
Ricci_MP
|
KMn(SeO4)2
|
14.0419
|
mp-779364
|
0
|
396165118428004.2
|
data_[Li8Co4B4O16]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6206]
_cell_length_b [5.7957]
_cell_length_c [4.7754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2CoBO4]
_chemical_formula_sum '[Li8 Co4 B4 O16]'
_cell_volume [293.9441]
_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 0.0834 0.5013 0.2010 1
Co Co1 4 0.1757 0.7500 0.6925 1
B B2 4 0.1686 0.2500 0.6875 1
O O3 8 0.1001 0.0371 0.7830 1
O O4 4 0.1701 0.2500 0.3781 1
O O5 4 0.1994 0.7500 0.2993 1
]
|
Ricci_MP
|
Li2CoBO4
|
14.5979
|
mp-753722
|
1
|
115201161042890.88
|
data_[Li2Cu2S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7322]
_cell_length_b [3.4211]
_cell_length_c [6.0590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCuS2]
_chemical_formula_sum '[Li2 Cu2 S4]'
_cell_volume [142.1201]
_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
Cu Cu1 2 0.0000 0.5000 0.0000 1
S S2 4 0.1268 0.0000 0.2657 1
]
|
Ricci_MP
|
LiCuS2
|
14.0615
|
mp-566258
|
0
|
553870217952248.3
|
data_[Ba4Mn2Si4Cl2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.6131]
_cell_length_b [8.6131]
_cell_length_c [5.5135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba2MnSi2ClO7]
_chemical_formula_sum '[Ba4 Mn2 Si4 Cl2 O14]'
_cell_volume [409.0178]
_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 0.1705 0.6705 0.1800 1
Mn Mn1 2 0.0000 0.0000 0.7951 1
Si Si2 4 0.1294 0.3706 0.7022 1
Cl Cl3 2 0.0000 0.0000 0.3292 1
O O4 8 0.0795 0.2080 0.8388 1
O O5 4 0.1295 0.3705 0.4105 1
O O6 2 0.0000 0.5000 0.8115 1
]
|
Ricci_MP
|
Ba2MnSi2ClO7
|
14.7434
|
mp-39684
|
0
|
273036909979105.4
|
data_[Gd4Ti4Cd4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [7.3238]
_cell_length_b [7.3238]
_cell_length_c [10.3922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [GdTiCdSbO7]
_chemical_formula_sum '[Gd4 Ti4 Cd4 Sb4 O28]'
_cell_volume [557.4126]
_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 0.2644 0.5000 1
Ti Ti1 4 0.0000 0.2376 0.0000 1
Cd Cd2 4 0.2579 0.5000 0.2500 1
Sb Sb3 4 0.2444 0.5000 0.7500 1
O O4 8 0.0536 0.4486 0.8818 1
O O5 8 0.2349 0.2493 0.6765 1
O O6 4 0.0481 0.0481 0.8750 1
O O7 4 0.2529 0.2529 0.3750 1
O O8 4 0.4505 0.4505 0.8750 1
]
|
Ricci_MP
|
GdTiCdSbO7
|
14.4362
|
mp-778419
|
0
|
97815569537590.72
|
data_[Na14Cu2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.6578]
_cell_length_b [6.6578]
_cell_length_c [9.2897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Na14Cu2O9]
_chemical_formula_sum '[Na14 Cu2 O9]'
_cell_volume [356.6104]
_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
[
Na Na0 6 0.0342 0.6757 0.9069 1
Na Na1 6 0.0592 0.3764 0.5946 1
Na Na2 2 0.0000 0.0000 0.2538 1
Cu Cu3 2 0.3333 0.6667 0.2593 1
O O4 6 0.0524 0.3572 0.3359 1
O O5 2 0.3333 0.6667 0.0442 1
O O6 1 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Na14Cu2O9
|
13.9904
|
mp-21897
|
0
|
150600652950081.9
|
data_[Yb4In16Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4883]
_cell_length_b [16.7403]
_cell_length_c [7.6842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YbIn4Pt]
_chemical_formula_sum '[Yb4 In16 Pt4]'
_cell_volume [577.3566]
_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 0.1318 0.2500 1
In In1 8 0.0000 0.3181 0.0476 1
In In2 4 0.0000 0.0627 0.7500 1
In In3 4 0.0000 0.5000 0.0000 1
Pt Pt4 4 0.0000 0.2274 0.7500 1
]
|
Ricci_MP
|
YbIn4Pt
|
14.1778
|
mp-8390
|
0
|
652418458802588.9
|
data_[Li4Yb4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Yb 1.1000 1.7500 1.0840
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.5512]
_cell_length_b [4.5512]
_cell_length_c [8.9742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiYbO2]
_chemical_formula_sum '[Li4 Yb4 O8]'
_cell_volume [185.8878]
_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 0.0000 1
Yb Yb1 4 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.0000 0.2420 1
]
|
Ricci_MP
|
LiYbO2
|
14.8145
|
mp-28853
|
1
|
783463139849371.9
|
data_[La4Au4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [4.0692]
_cell_length_b [13.2628]
_cell_length_c [5.7525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LaAuO3]
_chemical_formula_sum '[La4 Au4 O12]'
_cell_volume [310.4628]
_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 0.2645 0.5806 0.2500 1
Au Au1 4 0.0729 0.1703 0.7500 1
O O2 8 0.2562 0.0781 0.5039 1
O O3 4 0.1724 0.7500 0.0000 1
]
|
Ricci_MP
|
LaAuO3
|
14.894
|
mp-579
|
1
|
690609583471584.0
|
data_[Cr4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.1081]
_cell_length_b [4.1081]
_cell_length_c [4.1081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CrC]
_chemical_formula_sum '[Cr4 C4]'
_cell_volume [69.3305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
C C1 4 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
CrC
|
14.8392
|
mp-565856
|
0
|
1355727093517215.8
|
data_[La4Mn2V2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6265]
_cell_length_b [5.7018]
_cell_length_c [9.8051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2MnVO6]
_chemical_formula_sum '[La4 Mn2 V2 O12]'
_cell_volume [257.4585]
_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 4 0.2607 0.0472 0.2514 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
V V2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1465 0.0271 0.7397 1
O O4 4 0.2417 0.7222 0.5520 1
O O5 4 0.3316 0.1926 0.5467 1
]
|
Ricci_MP
|
La2MnVO6
|
15.1322
|
mp-603934
|
1
|
19113499889181.742
|
data_[Fe8Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2136]
_cell_length_b [10.6067]
_cell_length_c [6.5355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe2CuS3]
_chemical_formula_sum '[Fe8 Cu4 S12]'
_cell_volume [430.7236]
_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 8 0.0478 0.0943 0.4104 1
Cu Cu1 4 0.0479 0.2500 0.9333 1
S S2 8 0.0979 0.5807 0.8976 1
S S3 4 0.0885 0.7500 0.3935 1
]
|
Ricci_MP
|
Fe2CuS3
|
13.2813
|
mp-17114
|
0
|
1528276628501373.0
|
data_[Nd16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7155]
_cell_length_b [10.7155]
_cell_length_c [10.7155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nd2Sn2O7]
_chemical_formula_sum '[Nd16 Sn16 O56]'
_cell_volume [1230.3779]
_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
[
Nd Nd0 16 0.1250 0.1250 0.6250 1
Sn Sn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2092 1
O O3 8 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
Nd2Sn2O7
|
15.1842
|
mp-569207
|
0
|
214660234766978.03
|
data_[K8Os4N4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.5647]
_cell_length_b [16.2956]
_cell_length_c [8.1128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2OsNCl5]
_chemical_formula_sum '[K8 Os4 N4 Cl20]'
_cell_volume [1264.4839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0666 0.0526 1
K K1 4 0.0000 0.3289 0.8958 1
Os Os2 4 0.0000 0.1743 0.5139 1
N N3 4 0.0000 0.1304 0.6995 1
Cl Cl4 8 0.1699 0.2753 0.5617 1
Cl Cl5 8 0.1783 0.0823 0.4048 1
Cl Cl6 4 0.0000 0.2314 0.2190 1
]
|
Ricci_MP
|
K2OsNCl5
|
14.3318
|
mp-770337
|
0
|
584916417807515.6
|
data_[Fe15Ni3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6823]
_cell_length_b [8.6823]
_cell_length_c [20.3201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe5Ni(PO4)6]
_chemical_formula_sum '[Fe15 Ni3 P18 O72]'
_cell_volume [1326.5509]
_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
[
Fe Fe0 3 0.0000 0.0000 0.1455 1
Fe Fe1 3 0.0000 0.0000 0.3533 1
Fe Fe2 3 0.0000 0.0000 0.4997 1
Fe Fe3 3 0.0000 0.0000 0.6470 1
Fe Fe4 3 0.0000 0.0000 0.9982 1
Ni Ni5 3 0.0000 0.0000 0.8564 1
P P6 9 0.0356 0.6671 0.9164 1
P P7 9 0.0362 0.3694 0.4173 1
O O8 9 0.0072 0.1754 0.4272 1
O O9 9 0.0074 0.2063 0.8129 1
O O10 9 0.0101 0.8309 0.9287 1
O O11 9 0.0138 0.8089 0.3114 1
O O12 9 0.1407 0.4623 0.3550 1
O O13 9 0.1413 0.6795 0.8546 1
O O14 9 0.1651 0.4890 0.7381 1
O O15 9 0.1663 0.6777 0.2383 1
]
|
Ricci_MP
|
Fe5Ni(PO4)6
|
14.7671
|
mp-782651
|
0
|
2112266354638628.0
|
data_[Li3Mn1Nb4O12]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2833]
_cell_length_b [5.6247]
_cell_length_c [7.7122]
_cell_angle_alpha [94.9176]
_cell_angle_beta [90.0440]
_cell_angle_gamma [90.1233]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnNb4O12]
_chemical_formula_sum '[Li3 Mn1 Nb4 O12]'
_cell_volume [228.3359]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0001 0.4299 0.7852 1
Li Li1 1 0.5004 0.9375 0.7843 1
Li Li2 1 0.5008 0.9372 0.2809 1
Mn Mn3 1 0.9976 0.4367 0.2798 1
Nb Nb4 1 0.0061 0.9921 0.9930 1
Nb Nb5 1 0.4980 0.5160 0.5029 1
Nb Nb6 1 0.5022 0.4978 0.9914 1
Nb Nb7 1 0.9997 0.0131 0.5005 1
O O8 1 0.1234 0.0339 0.7399 1
O O9 1 0.1795 0.3435 0.0403 1
O O10 1 0.1953 0.7198 0.4206 1
O O11 1 0.3022 0.2226 0.4223 1
O O12 1 0.3187 0.8416 0.0432 1
O O13 1 0.3758 0.5356 0.7405 1
O O14 1 0.6176 0.5363 0.2371 1
O O15 1 0.6857 0.8374 0.5440 1
O O16 1 0.6959 0.2188 0.9223 1
O O17 1 0.8039 0.7160 0.9218 1
O O18 1 0.8148 0.3389 0.5431 1
O O19 1 0.8822 0.0358 0.2366 1
]
|
Ricci_MP
|
Li3MnNb4O12
|
15.3247
|
mp-28168
|
0
|
256844464250974.75
|
data_[Th24C4Br56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.1818]
_cell_length_b [14.5614]
_cell_length_c [13.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Th6CBr14]
_chemical_formula_sum '[Th24 C4 Br56]'
_cell_volume [3138.0010]
_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
[
Th Th0 16 0.1157 0.0705 0.8831 1
Th Th1 8 0.0000 0.1470 0.1057 1
C C2 4 0.0000 0.0000 0.0000 1
Br Br3 16 0.1251 0.2453 0.9901 1
Br Br4 16 0.1256 0.4112 0.7491 1
Br Br5 8 0.0000 0.1577 0.7348 1
Br Br6 8 0.2467 0.0000 0.5000 1
Br Br7 8 0.2500 0.1509 0.7500 1
]
|
Ricci_MP
|
Th6CBr14
|
14.4097
|
mp-16852
|
0
|
437009303266118.56
|
data_[Ga28Ni12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.4647]
_cell_length_b [8.4647]
_cell_length_c [8.4647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ga7Ni3]
_chemical_formula_sum '[Ga28 Ni12]'
_cell_volume [606.4969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 16 0.1616 0.8384 0.8384 1
Ga Ga1 12 0.0000 0.2500 0.5000 1
Ni Ni2 12 0.0000 0.0000 0.3498 1
]
|
Ricci_MP
|
Ga7Ni3
|
14.6405
|
mp-6019
|
0
|
631654933878569.4
|
data_[Sr4Y2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8584]
_cell_length_b [5.9632]
_cell_length_c [10.1724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2YNbO6]
_chemical_formula_sum '[Sr4 Y2 Nb2 O12]'
_cell_volume [291.2399]
_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 4 0.2586 0.0396 0.7493 1
Y Y1 2 0.0000 0.0000 0.0000 1
Nb Nb2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1804 0.0268 0.2647 1
O O4 4 0.2662 0.6961 0.0425 1
O O5 4 0.3536 0.2236 0.0471 1
]
|
Ricci_MP
|
Sr2YNbO6
|
14.8005
|
mp-24683
|
1
|
619600878953530.4
|
data_[Rb2Zn4P4H2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3287]
_cell_length_b [8.9817]
_cell_length_c [9.8879]
_cell_angle_alpha [75.2785]
_cell_angle_beta [77.5748]
_cell_angle_gamma [73.5592]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbZn2P2HO8]
_chemical_formula_sum '[Rb2 Zn4 P4 H2 O16]'
_cell_volume [433.7224]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2915 0.2951 0.1771 1
Zn Zn1 2 0.1909 0.1121 0.6114 1
Zn Zn2 2 0.3893 0.3831 0.7271 1
P P3 2 0.1053 0.7538 0.1125 1
P P4 2 0.3307 0.7562 0.5501 1
H H5 2 0.0596 0.9245 0.9024 1
O O6 2 0.0246 0.3860 0.8249 1
O O7 2 0.0323 0.1017 0.8160 1
O O8 2 0.0478 0.7750 0.5239 1
O O9 2 0.0668 0.8088 0.9498 1
O O10 2 0.3561 0.8888 0.6164 1
O O11 2 0.4051 0.7015 0.1146 1
O O12 2 0.4260 0.5975 0.6501 1
O O13 2 0.4699 0.2342 0.5956 1
]
|
Ricci_MP
|
RbZn2P2HO8
|
14.7921
|
mp-765687
|
0
|
510637384391517.25
|
data_[V16O16F16]
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 [Ama2]
_cell_length_a [12.5097]
_cell_length_b [6.6882]
_cell_length_c [6.6657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [VOF]
_chemical_formula_sum '[V16 O16 F16]'
_cell_volume [557.7014]
_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
[
V V0 8 0.1245 0.4703 0.9997 1
V V1 4 0.0000 0.0000 0.0295 1
V V2 4 0.2500 0.0085 0.9697 1
O O3 8 0.1236 0.1834 0.0001 1
O O4 4 0.0000 0.0000 0.3184 1
O O5 4 0.2500 0.4922 0.1826 1
F F6 8 0.1260 0.2915 0.5011 1
F F7 4 0.0000 0.0000 0.7090 1
F F8 4 0.2500 0.4793 0.7887 1
]
|
Ricci_MP
|
VOF
|
14.7081
|
mp-780089
|
0
|
578450307659135.9
|
data_[Li12Mn4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9758]
_cell_length_b [12.4848]
_cell_length_c [4.9945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3MnSi2O7]
_chemical_formula_sum '[Li12 Mn4 Si8 O28]'
_cell_volume [559.6937]
_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 0.1639 0.5934 0.5200 1
Li Li1 4 0.0292 0.2500 0.0114 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Si Si3 8 0.1881 0.1316 0.4958 1
O O4 8 0.1060 0.0363 0.3259 1
O O5 8 0.1326 0.6244 0.9209 1
O O6 8 0.1529 0.1253 0.8124 1
O O7 4 0.1283 0.2500 0.3763 1
]
|
Ricci_MP
|
Li3MnSi2O7
|
14.7623
|
mp-641
|
0
|
1270271047243115.2
|
data_[As8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6006]
_cell_length_b [11.0070]
_cell_length_c [12.2598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2S3]
_chemical_formula_sum '[As8 S12]'
_cell_volume [576.6881]
_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 0.1362 0.6822 0.4801 1
As As1 4 0.4251 0.6900 0.7699 1
S S2 4 0.0944 0.1374 0.5945 1
S S3 4 0.3426 0.6270 0.3425 1
S S4 4 0.4435 0.2253 0.3775 1
]
|
Ricci_MP
|
As2S3
|
15.1039
|
mp-12977
|
0
|
299861961962356.9
|
data_[Dy4Cd2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.7089]
_cell_length_b [7.7089]
_cell_length_c [3.7545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Dy2CdPd2]
_chemical_formula_sum '[Dy4 Cd2 Pd4]'
_cell_volume [223.1223]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1717 0.3283 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.1292 0.6292 0.0000 1
]
|
Ricci_MP
|
Dy2CdPd2
|
14.4769
|
mp-765036
|
1
|
561135688439063.2
|
data_[Li4Mn2O2F6]
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 [Pc]
_cell_length_a [3.0307]
_cell_length_b [5.2269]
_cell_length_c [9.5837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2MnOF3]
_chemical_formula_sum '[Li4 Mn2 O2 F6]'
_cell_volume [151.5727]
_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 0.4834 0.2218 0.8195 1
Li Li1 2 0.5241 0.2187 0.1862 1
Mn Mn2 2 0.9945 0.2678 0.5137 1
O O3 2 0.4702 0.1392 0.6172 1
F F4 2 0.0141 0.3908 0.1159 1
F F5 2 0.5225 0.4246 0.3849 1
F F6 2 0.9911 0.0143 0.8625 1
]
|
Ricci_MP
|
Li2MnOF3
|
14.7491
|
mp-28397
|
0
|
1004867091130583.4
|
data_[Sr8Bi12Se26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [17.2720]
_cell_length_b [4.2749]
_cell_length_c [18.7328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr4Bi6Se13]
_chemical_formula_sum '[Sr8 Bi12 Se26]'
_cell_volume [1383.1369]
_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 0.0132 0.7500 0.3403 1
Sr Sr1 2 0.2292 0.7500 0.1800 1
Sr Sr2 2 0.2429 0.2500 0.7290 1
Sr Sr3 2 0.4884 0.7500 0.2463 1
Bi Bi4 2 0.0102 0.2500 0.1197 1
Bi Bi5 2 0.1706 0.7500 0.5221 1
Bi Bi6 2 0.1871 0.2500 0.9556 1
Bi Bi7 2 0.3268 0.2500 0.3801 1
Bi Bi8 2 0.3935 0.7500 0.9812 1
Bi Bi9 2 0.4168 0.7500 0.5782 1
Se Se10 2 0.0696 0.2500 0.4854 1
Se Se11 2 0.0799 0.2500 0.8224 1
Se Se12 2 0.1055 0.7500 0.0393 1
Se Se13 2 0.1058 0.2500 0.2375 1
Se Se14 2 0.1238 0.7500 0.6652 1
Se Se15 2 0.2198 0.7500 0.3612 1
Se Se16 2 0.2647 0.7500 0.8740 1
Se Se17 2 0.3016 0.2500 0.5557 1
Se Se18 2 0.3047 0.2500 0.0613 1
Se Se19 2 0.3576 0.2500 0.2359 1
Se Se20 2 0.3835 0.7500 0.7227 1
Se Se21 2 0.4598 0.7500 0.4101 1
Se Se22 2 0.4788 0.2500 0.9129 1
]
|
Ricci_MP
|
Sr4Bi6Se13
|
15.0021
|
mp-569617
|
1
|
1018388253427208.0
|
data_[Ca3Zn2Cu2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0422]
_cell_length_b [4.0422]
_cell_length_c [14.7115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Zn2(CuP2)2]
_chemical_formula_sum '[Ca3 Zn2 Cu2 P4]'
_cell_volume [208.1678]
_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
[
Ca Ca0 2 0.0000 0.0000 0.2680 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Zn Zn2 2 0.3333 0.6667 0.5618 1
Cu Cu3 2 0.3333 0.6667 0.1354 1
P P4 2 0.3333 0.6667 0.3894 1
P P5 2 0.3333 0.6667 0.8659 1
]
|
Ricci_MP
|
Ca3Zn2(CuP2)2
|
15.0079
|
mp-27235
|
0
|
577933441497194.1
|
data_[H40N16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6438]
_cell_length_b [8.3387]
_cell_length_c [12.1920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5N2F]
_chemical_formula_sum '[H40 N16 F8]'
_cell_volume [472.1167]
_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
[
H H0 4 0.0300 0.8562 0.1720 1
H H1 4 0.0393 0.6659 0.3072 1
H H2 4 0.0937 0.1440 0.6683 1
H H3 4 0.0984 0.3335 0.8091 1
H H4 4 0.1970 0.6406 0.5827 1
H H5 4 0.2057 0.8786 0.9299 1
H H6 4 0.2260 0.4521 0.6436 1
H H7 4 0.2313 0.4642 0.5013 1
H H8 4 0.2322 0.9197 0.2853 1
H H9 4 0.2348 0.0582 0.9949 1
N N10 4 0.1474 0.5161 0.5738 1
N N11 4 0.1642 0.0001 0.9242 1
N N12 4 0.2212 0.8398 0.2179 1
N N13 4 0.2222 0.6758 0.2582 1
F F14 4 0.2187 0.6508 0.8942 1
F F15 4 0.2254 0.8234 0.6137 1
]
|
Ricci_MP
|
H5N2F
|
14.7619
|
mp-558806
|
0
|
1710729744591.723
|
data_[Hg4Te8C8N8F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.9780]
_cell_length_b [13.0997]
_cell_length_c [11.0237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [HgTe2C2(NF8)2]
_chemical_formula_sum '[Hg4 Te8 C8 N8 F64]'
_cell_volume [1440.8929]
_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 0.0000 0.0000 0.0000 1
Te Te1 8 0.2267 0.6939 0.4230 1
C C2 8 0.1467 0.5221 0.2622 1
N N3 8 0.1288 0.5678 0.3769 1
F F4 8 0.0677 0.0627 0.7562 1
F F5 8 0.0966 0.7181 0.8586 1
F F6 8 0.1131 0.5839 0.1674 1
F F7 8 0.1316 0.1221 0.4958 1
F F8 8 0.1328 0.6908 0.5716 1
F F9 8 0.1747 0.2033 0.2784 1
F F10 8 0.1866 0.1869 0.9780 1
F F11 8 0.2239 0.5090 0.7404 1
]
|
Ricci_MP
|
HgTe2C2(NF8)2
|
12.2332
|
mp-605333
|
0
|
178521509328643.34
|
data_[In8Cu8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [13.5558]
_cell_length_b [3.3295]
_cell_length_c [10.7182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [In2Cu2O5]
_chemical_formula_sum '[In8 Cu8 O20]'
_cell_volume [444.8297]
_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
[
In In0 4 0.1645 0.0453 0.4208 1
In In1 4 0.3345 0.4639 0.2551 1
Cu Cu2 4 0.0544 0.4039 0.6451 1
Cu Cu3 4 0.4474 0.0796 0.5924 1
O O4 4 0.0950 0.4487 0.9943 1
O O5 4 0.1922 0.4701 0.7992 1
O O6 4 0.3065 0.0375 0.6075 1
O O7 4 0.4036 0.0323 0.8977 1
O O8 2 0.0000 0.0650 0.7500 1
O O9 2 0.5000 0.4479 0.7500 1
]
|
Ricci_MP
|
In2Cu2O5
|
14.2517
|
mp-770539
|
0
|
245907997311813.4
|
data_[Li10Ti4Ni10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0603]
_cell_length_b [8.8849]
_cell_length_c [9.7825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Ti2Ni5O12]
_chemical_formula_sum '[Li10 Ti4 Ni10 O24]'
_cell_volume [433.3462]
_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 0.2463 0.0765 0.7539 1
Li Li1 4 0.2478 0.9209 0.2441 1
Li Li2 2 0.0000 0.0836 0.0000 1
Ti Ti3 2 0.0000 0.2523 0.5000 1
Ti Ti4 2 0.0000 0.7541 0.0000 1
Ni Ni5 4 0.2463 0.2470 0.2454 1
Ni Ni6 2 0.0000 0.4195 0.0000 1
Ni Ni7 2 0.0000 0.5830 0.5000 1
Ni Ni8 2 0.0000 0.9178 0.5000 1
O O9 4 0.1111 0.5896 0.8822 1
O O10 4 0.1216 0.0931 0.3803 1
O O11 4 0.1220 0.4066 0.3804 1
O O12 4 0.1223 0.9034 0.8788 1
O O13 4 0.1333 0.2577 0.8845 1
O O14 4 0.1368 0.7501 0.3820 1
]
|
Ricci_MP
|
Li5Ti2Ni5O12
|
14.3908
|
mp-25779
|
1
|
140121992349427.48
|
data_[Ni6H4Se6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0959]
_cell_length_b [8.2211]
_cell_length_c [8.5073]
_cell_angle_alpha [69.8274]
_cell_angle_beta [62.9123]
_cell_angle_gamma [68.0419]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ni3H2Se3O10]
_chemical_formula_sum '[Ni6 H4 Se6 O20]'
_cell_volume [456.9774]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.2900 0.1332 0.6092 1
Ni Ni1 2 0.3467 0.9631 0.1974 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
Ni Ni3 1 0.5000 0.5000 0.5000 1
H H4 2 0.0349 0.8763 0.6867 1
H H5 2 0.0612 0.1888 0.4045 1
Se Se6 2 0.1733 0.6702 0.2983 1
Se Se7 2 0.2037 0.3318 0.9390 1
Se Se8 2 0.4308 0.7636 0.7635 1
O O9 2 0.0567 0.2722 0.5456 1
O O10 2 0.0875 0.1298 0.3064 1
O O11 2 0.1354 0.2118 0.8529 1
O O12 2 0.1951 0.8605 0.1201 1
O O13 2 0.2062 0.8966 0.7575 1
O O14 2 0.2929 0.4878 0.7567 1
O O15 2 0.3034 0.7141 0.3869 1
O O16 2 0.4058 0.1731 0.9751 1
O O17 2 0.4464 0.3105 0.4384 1
O O18 2 0.4640 0.0525 0.3296 1
]
|
Ricci_MP
|
Ni3H2Se3O10
|
14.1465
|
mp-565372
|
0
|
621561209375205.0
|
data_[Li2Y2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2762]
_cell_length_b [6.7963]
_cell_length_c [10.5142]
_cell_angle_alpha [100.9112]
_cell_angle_beta [99.4549]
_cell_angle_gamma [112.7228]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiY(MoO4)2]
_chemical_formula_sum '[Li2 Y2 Mo4 O16]'
_cell_volume [329.5380]
_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 0.3353 0.3776 0.1257 1
Y Y1 2 0.3764 0.2293 0.5612 1
Mo Mo2 2 0.1017 0.8469 0.2044 1
Mo Mo3 2 0.1632 0.7005 0.6790 1
O O4 2 0.0194 0.9558 0.3643 1
O O5 2 0.1237 0.8234 0.8298 1
O O6 2 0.1995 0.3168 0.9309 1
O O7 2 0.2051 0.4369 0.4323 1
O O8 2 0.2922 0.4965 0.7060 1
O O9 2 0.2949 0.6800 0.2361 1
O O10 2 0.3251 0.0758 0.1576 1
O O11 2 0.3764 0.8832 0.5862 1
]
|
Ricci_MP
|
LiY(MoO4)2
|
14.7935
|
mp-707727
|
0
|
358116962171122.2
|
data_[H8C8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6845]
_cell_length_b [5.4583]
_cell_length_c [7.2903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H2C2N2O]
_chemical_formula_sum '[H8 C8 N8 O4]'
_cell_volume [345.5772]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0280 0.7500 0.1470 1
H H1 4 0.0861 0.7500 0.9166 1
C C2 4 0.1275 0.2500 0.4486 1
C C3 4 0.2372 0.2500 0.6039 1
N N4 4 0.0358 0.2500 0.3324 1
N N5 4 0.1157 0.7500 0.0524 1
O O6 4 0.1852 0.2500 0.7627 1
]
|
Ricci_MP
|
H2C2N2O
|
14.554
|
mp-6644
|
0
|
680158918886512.9
|
data_[Li2La4Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5667]
_cell_length_b [5.7950]
_cell_length_c [9.6366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiLa2RuO6]
_chemical_formula_sum '[Li2 La4 Ru2 O12]'
_cell_volume [254.3017]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.0000 0.0000 1
La La1 4 0.2630 0.0595 0.2513 1
Ru Ru2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1531 0.0272 0.7424 1
O O4 4 0.2362 0.7149 0.5491 1
O O5 4 0.3340 0.1898 0.5447 1
]
|
Ricci_MP
|
LiLa2RuO6
|
14.8326
|
mp-691074
|
0
|
815159886577254.0
|
data_[Sr2Pr2Ga2Cu2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8306]
_cell_length_b [6.0741]
_cell_length_c [8.1775]
_cell_angle_alpha [74.1597]
_cell_angle_beta [71.3366]
_cell_angle_gamma [88.6970]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrPrGaCuO5]
_chemical_formula_sum '[Sr2 Pr2 Ga2 Cu2 O10]'
_cell_volume [263.3001]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.3018 0.9967 0.2745 1
Sr Sr1 1 0.8256 0.3517 0.2517 1
Pr Pr2 1 0.1309 0.5787 0.8227 1
Pr Pr3 1 0.6368 0.1335 0.7753 1
Ga Ga4 1 0.2264 0.4196 0.4625 1
Ga Ga5 1 0.7012 0.7199 0.5289 1
Cu Cu6 1 0.0075 0.9997 0.9924 1
Cu Cu7 1 0.4890 0.6407 0.0135 1
O O8 1 0.0275 0.6561 0.5282 1
O O9 1 0.1530 0.7237 0.0708 1
O O10 1 0.2524 0.2150 0.9867 1
O O11 1 0.4291 0.4156 0.2429 1
O O12 1 0.4781 0.4439 0.5722 1
O O13 1 0.5253 0.7752 0.7443 1
O O14 1 0.6789 0.9453 0.3414 1
O O15 1 0.8097 0.8062 0.9401 1
O O16 1 0.8292 0.2691 0.9377 1
O O17 1 0.9974 0.1854 0.5141 1
]
|
Ricci_MP
|
SrPrGaCuO5
|
14.9112
|
mp-772582
|
1
|
675819460612512.0
|
data_[Sr6W4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0694]
_cell_length_b [8.1172]
_cell_length_c [9.6695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr3W2O9]
_chemical_formula_sum '[Sr6 W4 O18]'
_cell_volume [633.4160]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Sr Sr1 2 0.1659 0.2500 0.7779 1
Sr Sr2 2 0.3722 0.2500 0.2547 1
W W3 2 0.1493 0.7500 0.7104 1
W W4 2 0.4292 0.7500 0.2696 1
O O5 4 0.1053 0.5648 0.7939 1
O O6 4 0.3001 0.5648 0.2245 1
O O7 2 0.0207 0.7500 0.5028 1
O O8 2 0.1396 0.2500 0.0085 1
O O9 2 0.3624 0.7500 0.7461 1
O O10 2 0.4196 0.2500 0.5273 1
O O11 2 0.4575 0.2500 0.8423 1
]
|
Ricci_MP
|
Sr3W2O9
|
14.8298
|
mp-11772
|
1
|
1063066304692702.4
|
data_[Ba3Ti3B2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.8892]
_cell_length_b [8.8892]
_cell_length_c [3.8573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba3Ti3(BO6)2]
_chemical_formula_sum '[Ba3 Ti3 B2 O12]'
_cell_volume [263.9583]
_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
[
Ba Ba0 3 0.0000 0.5957 0.5000 1
Ti Ti1 3 0.0000 0.2346 0.0000 1
B B2 2 0.3333 0.6667 0.0000 1
O O3 6 0.1851 0.5057 0.0000 1
O O4 3 0.0000 0.2636 0.5000 1
O O5 3 0.0000 0.8154 0.0000 1
]
|
Ricci_MP
|
Ba3Ti3(BO6)2
|
15.0266
|
mp-568588
|
1
|
3006972617820510.5
|
data_[Nd3Tl3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3313]
_cell_length_b [4.3313]
_cell_length_c [23.3309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdTlSe2]
_chemical_formula_sum '[Nd3 Tl3 Se6]'
_cell_volume [379.0534]
_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
[
Nd Nd0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2633 1
]
|
Ricci_MP
|
NdTlSe2
|
15.4781
|
mp-3919
|
0
|
510810292425967.7
|
data_[K18B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.8887]
_cell_length_b [12.8887]
_cell_length_c [7.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [KBO2]
_chemical_formula_sum '[K18 B18 O36]'
_cell_volume [1082.4201]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 18 0.0000 0.4400 0.7500 1
B B1 18 0.0000 0.1129 0.7500 1
O O2 18 0.0000 0.1081 0.2500 1
O O3 18 0.0000 0.2157 0.7500 1
]
|
Ricci_MP
|
KBO2
|
14.7083
|
mp-634755
|
1
|
2065996257301296.8
|
data_[C2S2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Cm]
_cell_length_a [5.2014]
_cell_length_b [7.2557]
_cell_length_c [4.2450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CSO]
_chemical_formula_sum '[C2 S2 O2]'
_cell_volume [156.3055]
_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
[
C C0 2 0.0804 0.5000 0.2483 1
S S1 2 0.3117 0.0000 0.9985 1
O O2 2 0.2837 0.5000 0.4364 1
]
|
Ricci_MP
|
CSO
|
15.3151
|
mp-29413
|
0
|
15292152494286.65
|
data_[Rb6Nb4Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.8677]
_cell_length_b [7.8677]
_cell_length_c [18.2781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Rb3Nb2Br9]
_chemical_formula_sum '[Rb6 Nb4 Br18]'
_cell_volume [979.8396]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3333 0.6667 0.0671 1
Rb Rb1 2 0.0000 0.0000 0.2500 1
Nb Nb2 4 0.3333 0.6667 0.8244 1
Br Br3 12 0.1747 0.3494 0.5940 1
Br Br4 6 0.0087 0.5044 0.2500 1
]
|
Ricci_MP
|
Rb3Nb2Br9
|
13.1845
|
mp-1811
|
0
|
1349982732466892.8
|
data_[Hg4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1542]
_cell_length_b [6.1542]
_cell_length_c [6.1542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg4 Te4]'
_cell_volume [233.0891]
_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 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
HgTe
|
15.1303
|
mp-853158
|
1
|
391603725545135.5
|
data_[Li8Co4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7854]
_cell_length_b [5.9011]
_cell_length_c [5.1620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2CoOF3]
_chemical_formula_sum '[Li8 Co4 O4 F12]'
_cell_volume [297.9481]
_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 0.1898 0.8473 0.5059 1
Li Li1 4 0.2052 0.1380 0.0265 1
Co Co2 2 0.0000 0.3810 0.5000 1
Co Co3 2 0.0000 0.6468 0.0000 1
O O4 4 0.0984 0.6041 0.3029 1
F F5 4 0.1294 0.3843 0.8049 1
F F6 4 0.1360 0.1487 0.3789 1
F F7 4 0.1419 0.8636 0.8657 1
]
|
Ricci_MP
|
Li2CoOF3
|
14.5928
|
mp-777146
|
1
|
799918710267456.9
|
data_[Cd4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4502]
_cell_length_b [7.6697]
_cell_length_c [5.3630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdFeO3]
_chemical_formula_sum '[Cd4 Fe4 O12]'
_cell_volume [224.1819]
_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
[
Cd Cd0 4 0.0423 0.7500 0.4906 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2070 0.0482 0.7003 1
O O3 4 0.0316 0.2500 0.0921 1
]
|
Ricci_MP
|
CdFeO3
|
14.903
|
mp-761337
|
0
|
465385380739119.1
|
data_[Sr12Cr12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [13.6856]
_cell_length_b [9.6359]
_cell_length_c [5.5315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [SrCrO3]
_chemical_formula_sum '[Sr12 Cr12 O36]'
_cell_volume [729.4624]
_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
[
Sr Sr0 8 0.0930 0.3333 0.9994 1
Sr Sr1 4 0.2500 0.0001 0.0030 1
Cr Cr2 8 0.1551 0.1684 0.5075 1
Cr Cr3 4 0.0000 0.0000 0.0051 1
O O4 16 0.0811 0.0799 0.2389 1
O O5 8 0.0824 0.3305 0.4943 1
O O6 8 0.2500 0.2412 0.2713 1
O O7 4 0.2500 0.0141 0.4994 1
]
|
Ricci_MP
|
Sr4Cr6O11
|
14.6678
|
mp-620033
|
0
|
166604752193934.0
|
data_[Ba4Cu4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [13.5758]
_cell_length_b [5.3876]
_cell_length_c [9.0632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaCu(SeO3)2]
_chemical_formula_sum '[Ba4 Cu4 Se8 O24]'
_cell_volume [662.8933]
_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 0.2017 0.9996 0.2510 1
Cu Cu1 4 0.1311 0.4570 0.5465 1
Se Se2 4 0.1430 0.5035 0.9189 1
Se Se3 2 0.0000 0.5265 0.2307 1
Se Se4 2 0.0000 0.9175 0.6612 1
O O5 4 0.1019 0.0260 0.5726 1
O O6 4 0.1042 0.4547 0.3342 1
O O7 4 0.1751 0.2096 0.9660 1
O O8 4 0.1884 0.5305 0.7394 1
O O9 4 0.2330 0.6875 0.0018 1
O O10 2 0.0000 0.5943 0.6019 1
O O11 2 0.0000 0.8419 0.2207 1
]
|
Ricci_MP
|
BaCu(SeO3)2
|
14.2217
|
mp-558302
|
0
|
516278464305808.7
|
data_[Bi40Br8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.4755]
_cell_length_b [5.4427]
_cell_length_c [23.7738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Bi5BrO7]
_chemical_formula_sum '[Bi40 Br8 O56]'
_cell_volume [2131.8177]
_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
[
Bi Bi0 16 0.1716 0.2142 0.9392 1
Bi Bi1 16 0.1754 0.1903 0.1907 1
Bi Bi2 8 0.0000 0.2158 0.2983 1
Br Br3 8 0.0000 0.1811 0.1052 1
O O4 16 0.0816 0.0276 0.7530 1
O O5 16 0.1907 0.1978 0.8502 1
O O6 16 0.2044 0.1656 0.0500 1
O O7 8 0.2500 0.0201 0.7500 1
]
|
Ricci_MP
|
Bi5BrO7
|
14.7129
|
mp-775944
|
0
|
678882428735586.9
|
data_[Ba4Ti12N4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3594]
_cell_length_b [3.9555]
_cell_length_c [9.2017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ti6N2O11]
_chemical_formula_sum '[Ba4 Ti12 N4 O22]'
_cell_volume [552.6951]
_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 0.0479 0.5000 0.7656 1
Ti Ti1 4 0.1199 0.0000 0.0932 1
Ti Ti2 4 0.1754 0.0000 0.4447 1
Ti Ti3 4 0.2419 0.0000 0.7635 1
N N4 4 0.2040 0.5000 0.4209 1
O O5 4 0.0758 0.0000 0.2874 1
O O6 4 0.1277 0.0000 0.6185 1
O O7 4 0.1379 0.5000 0.1088 1
O O8 4 0.1621 0.0000 0.9094 1
O O9 4 0.2428 0.0000 0.2283 1
O O10 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Ba2Ti6N2O11
|
14.8318
|
mp-752656
|
1
|
922018407930901.2
|
data_[Ba4La8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7977]
_cell_length_b [3.6998]
_cell_length_c [12.7046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLa2O4]
_chemical_formula_sum '[Ba4 La8 O16]'
_cell_volume [507.5359]
_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 0.2496 0.7500 0.6464 1
La La1 4 0.0754 0.7500 0.3866 1
La La2 4 0.0807 0.7500 0.8881 1
O O3 4 0.0140 0.2500 0.2827 1
O O4 4 0.0708 0.7500 0.0762 1
O O5 4 0.1238 0.2500 0.5176 1
O O6 4 0.2125 0.2500 0.8269 1
]
|
Ricci_MP
|
BaLa2O4
|
14.9647
|
mp-28557
|
1
|
530743723604295.8
|
data_[Ag8Pd4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.1058]
_cell_length_b [8.3445]
_cell_length_c [8.2476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ag2PdCl4]
_chemical_formula_sum '[Ag8 Pd4 Cl16]'
_cell_volume [695.5032]
_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 8 0.2500 0.2212 0.2500 1
Pd Pd1 4 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.0000 0.1927 0.7947 1
Cl Cl3 8 0.2302 0.0000 0.0000 1
]
|
Ricci_MP
|
Ag2PdCl4
|
14.7249
|
mp-540306
|
0
|
43507459914849.23
|
data_[Li12Ni12P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.6216]
_cell_length_b [6.4635]
_cell_length_c [10.3782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Ni3(PO4)4]
_chemical_formula_sum '[Li12 Ni12 P16 O64]'
_cell_volume [1248.9351]
_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 0.0797 0.1559 0.9609 1
Li Li1 4 0.0000 0.4356 0.2500 1
Ni Ni2 8 0.1565 0.4795 0.7517 1
Ni Ni3 4 0.2500 0.2500 0.5000 1
P P4 8 0.0799 0.3334 0.4940 1
P P5 8 0.1977 0.0185 0.2466 1
O O6 8 0.0130 0.2038 0.4612 1
O O7 8 0.0748 0.4439 0.6267 1
O O8 8 0.0856 0.4931 0.8889 1
O O9 8 0.1450 0.1848 0.4929 1
O O10 8 0.1502 0.1621 0.7860 1
O O11 8 0.1522 0.2062 0.2102 1
O O12 8 0.2421 0.4459 0.6434 1
O O13 8 0.2452 0.4742 0.3626 1
]
|
Ricci_MP
|
Li3Ni3(PO4)4
|
13.6386
|
mp-760361
|
0
|
222584166786533.1
|
data_[H24N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.5838]
_cell_length_b [8.5838]
_cell_length_c [8.5838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [H3NCl]
_chemical_formula_sum '[H24 N8 Cl8]'
_cell_volume [632.4701]
_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
[
H H0 24 0.1639 0.1796 0.7217 1
N N1 8 0.2409 0.7409 0.7591 1
Cl Cl2 8 0.0753 0.5753 0.9247 1
]
|
Ricci_MP
|
H3NCl
|
14.3475
|
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