Material ID
string | dope_type
string | pf_at_300K
string | pf_at_500K
string | pf_at_700K
string | pf_at_1000K
string | CIF
string | gap
string | Database
string | Reduced Formula
string | norm_pf_at_300K
string | norm_pf_at_500K
string | norm_pf_at_700K
string | norm_pf_at_1000K
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-28895
|
0
|
958254136197247.6
|
1798889939180042.8
|
1971663688644480.8
|
1568842677117996.2
|
data_[Ba2P8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.8942]
_cell_length_b [6.8942]
_cell_length_c [5.9996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba(P2Pd)2]
_chemical_formula_sum '[Ba2 P8 Pd4]'
_cell_volume [285.1601]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
P P1 8 0.0000 0.2260 0.5000 1
Pd Pd2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ba(P2Pd)2
|
14.9815
|
15.255
|
15.2948
|
15.1956
|
mp-867184
|
1
|
326527971223444.7
|
655514009641651.4
|
932286825807477.6
|
1178626107343389.8
|
data_[K8Te4H24Se4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
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 [Cc]
_cell_length_a [11.7163]
_cell_length_b [6.5257]
_cell_length_c [13.9973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K2TeH6SeO10]
_chemical_formula_sum '[K8 Te4 H24 Se4 O40]'
_cell_volume [1026.1417]
_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 0.2372 0.2870 0.4020 1
K K1 4 0.4383 0.1949 0.1166 1
Te Te2 4 0.3367 0.2513 0.7620 1
H H3 4 0.1827 0.0194 0.1928 1
H H4 4 0.1946 0.4903 0.6563 1
H H5 4 0.2483 0.2056 0.9010 1
H H6 4 0.4239 0.3004 0.6239 1
H H7 4 0.4800 0.0147 0.8705 1
H H8 4 0.4941 0.4791 0.3282 1
Se Se9 4 0.0874 0.7828 0.5125 1
O O10 4 0.0515 0.0656 0.0970 1
O O11 4 0.1218 0.0779 0.9224 1
O O12 4 0.1849 0.3939 0.7103 1
O O13 4 0.2066 0.3598 0.0653 1
O O14 4 0.2576 0.0154 0.2494 1
O O15 4 0.3213 0.2803 0.8974 1
O O16 4 0.3521 0.2213 0.6265 1
O O17 4 0.4191 0.4856 0.2717 1
O O18 4 0.4700 0.1319 0.4643 1
O O19 4 0.4885 0.1114 0.8162 1
]
|
3.40399445827477
|
Ricci_MP
|
K2TeH6SeO10
|
14.5139
|
14.8166
|
14.9695
|
15.0714
|
mp-778352
|
0
|
775052061374912.0
|
983575565178916.0
|
925485960795119.6
|
682769960389254.9
|
data_[Li8Fe8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0668]
_cell_length_b [7.4996]
_cell_length_c [7.7136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li8 Fe8 F32]'
_cell_volume [640.2057]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0003 0.7500 0.0231 1
Li Li1 4 0.0105 0.7500 0.4733 1
Fe Fe2 8 0.2437 0.0001 0.6109 1
F F3 8 0.0790 0.0673 0.6342 1
F F4 8 0.0950 0.0680 0.0722 1
F F5 8 0.2354 0.0569 0.3577 1
F F6 4 0.1772 0.7500 0.5584 1
F F7 4 0.1906 0.7500 0.1490 1
]
|
0.3600066242198466
|
Ricci_MP
|
LiFeF4
|
14.8893
|
14.9928
|
14.9664
|
14.8343
|
mp-11363
|
0
|
1409641983853593.2
|
2356546753300568.5
|
2646148938848327.0
|
2409130552013391.5
|
data_[Tb1Cu5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0008]
_cell_length_b [5.0008]
_cell_length_c [4.1331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TbCu5]
_chemical_formula_sum '[Tb1 Cu5]'
_cell_volume [89.5147]
_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
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Cu Cu1 3 0.0000 0.5000 0.5000 1
Cu Cu2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
TbCu5
|
15.1491
|
15.3723
|
15.4226
|
15.3819
|
mp-674350
|
0
|
638220728453783.4
|
687910394023156.6
|
686522259427032.9
|
683428786856203.1
|
data_[Ti1Pb9O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4]
_cell_length_a [9.1765]
_cell_length_b [9.1765]
_cell_length_c [4.7344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [75]
_chemical_formula_structural [TiPb9O11]
_chemical_formula_sum '[Ti1 Pb9 O11]'
_cell_volume [398.6724]
_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
[
Ti Ti0 1 0.5000 0.5000 0.0076 1
Pb Pb1 4 0.0985 0.3020 0.7585 1
Pb Pb2 4 0.2016 0.5998 0.2546 1
Pb Pb3 1 0.0000 0.0000 0.2424 1
O O4 4 0.1067 0.8023 0.0029 1
O O5 4 0.3050 0.4046 0.9786 1
O O6 2 0.0000 0.5000 0.0115 1
O O7 1 0.5000 0.5000 0.3793 1
]
|
1.79729829826107
|
Ricci_MP
|
TiPb9O11
|
14.805
|
14.8375
|
14.8367
|
14.8347
|
mp-558309
|
0
|
114210811329562.23
|
74827796615540.38
|
59030248711489.23
|
54185689046212.88
|
data_[K4Sn1Sb2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8366]
_cell_length_b [7.6103]
_cell_length_c [7.7917]
_cell_angle_alpha [92.3647]
_cell_angle_beta [91.4166]
_cell_angle_gamma [115.3341]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4SnSb2F14]
_chemical_formula_sum '[K4 Sn1 Sb2 F14]'
_cell_volume [365.6832]
_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 2 0.1489 0.2643 0.5862 1
K K1 2 0.2860 0.5531 0.1429 1
Sn Sn2 1 0.0000 0.0000 0.0000 1
Sb Sb3 2 0.3901 0.8086 0.6850 1
F F4 2 0.0624 0.7709 0.0514 1
F F5 2 0.0776 0.6206 0.6708 1
F F6 2 0.1442 0.1319 0.2273 1
F F7 2 0.2742 0.9351 0.4958 1
F F8 2 0.2814 0.1262 0.8822 1
F F9 2 0.4017 0.5744 0.8128 1
F F10 2 0.4299 0.6616 0.4832 1
]
|
4.085503567048471
|
Ricci_MP
|
K4SnSb2F14
|
14.0577
|
13.8741
|
13.7711
|
13.7339
|
mp-31830
|
0
|
509764623539726.3
|
466086252388597.5
|
420408360774318.3
|
369255127760579.2
|
data_[Li2Fe2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3640]
_cell_length_b [6.4252]
_cell_length_c [6.9558]
_cell_angle_alpha [84.6128]
_cell_angle_beta [67.2183]
_cell_angle_gamma [81.9278]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFeP2O7]
_chemical_formula_sum '[Li2 Fe2 P4 O14]'
_cell_volume [259.3936]
_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 0.2933 0.9967 0.1646 1
Fe Fe1 2 0.0988 0.6490 0.7758 1
P P2 2 0.2133 0.1358 0.7706 1
P P3 2 0.3433 0.3879 0.3579 1
O O4 2 0.0532 0.3334 0.8804 1
O O5 2 0.0631 0.9696 0.7611 1
O O6 2 0.2155 0.3069 0.2384 1
O O7 2 0.2235 0.5909 0.4707 1
O O8 2 0.3524 0.2069 0.5326 1
O O9 2 0.3888 0.0527 0.8615 1
O O10 2 0.4054 0.5987 0.7833 1
]
|
2.37359459134008
|
Ricci_MP
|
LiFeP2O7
|
14.7074
|
14.6685
|
14.6237
|
14.5673
|
mp-22101
|
1
|
52513438726349.305
|
90459325019605.86
|
76998071180173.44
|
45666931566406.055
|
data_[Dy4Mn4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9875]
_cell_length_b [4.0998]
_cell_length_c [7.5502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyMnSi]
_chemical_formula_sum '[Dy4 Mn4 Si4]'
_cell_volume [216.2926]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0076 0.2500 0.1860 1
Mn Mn1 4 0.1378 0.2500 0.5588 1
Si Si2 4 0.2109 0.7500 0.3899 1
]
|
0.0
|
Ricci_MP
|
DyMnSi
|
13.7203
|
13.9565
|
13.8865
|
13.6596
|
mp-762628
|
0
|
282936087504326.3
|
252253647024351.5
|
218732793842451.1
|
186095084236014.4
|
data_[Li4Fe4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.7985]
_cell_length_b [8.2976]
_cell_length_c [10.0620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFe(PO3)4]
_chemical_formula_sum '[Li4 Fe4 P16 O48]'
_cell_volume [860.5061]
_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 0.2531 0.2541 0.5002 1
Fe Fe1 4 0.0017 0.9498 0.7493 1
P P2 4 0.0121 0.2584 0.9774 1
P P3 4 0.2033 0.5122 0.6986 1
P P4 4 0.3007 0.0138 0.8019 1
P P5 4 0.4920 0.2423 0.0199 1
O O6 4 0.0365 0.1168 0.9025 1
O O7 4 0.0430 0.7703 0.9096 1
O O8 4 0.0837 0.3818 0.6490 1
O O9 4 0.1454 0.6436 0.5612 1
O O10 4 0.1952 0.0728 0.3200 1
O O11 4 0.2304 0.4231 0.3472 1
O O12 4 0.2716 0.0803 0.6549 1
O O13 4 0.3088 0.4282 0.6788 1
O O14 4 0.3572 0.1470 0.9379 1
O O15 4 0.4185 0.1201 0.3466 1
O O16 4 0.4607 0.2713 0.5871 1
O O17 4 0.4716 0.3857 0.0958 1
]
|
2.48049451283409
|
Ricci_MP
|
LiFe(PO3)4
|
14.4517
|
14.4018
|
14.3399
|
14.2697
|
mp-11987
|
1
|
346407787219606.3
|
597687346339543.6
|
628232841326307.9
|
398073458112251.5
|
data_[Sm3Mg3Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6786]
_cell_length_b [7.6786]
_cell_length_c [4.7385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [SmMgTl]
_chemical_formula_sum '[Sm3 Mg3 Tl3]'
_cell_volume [241.9593]
_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
[
Sm Sm0 3 0.0000 0.5712 0.0000 1
Mg Mg1 3 0.0000 0.2427 0.5000 1
Tl Tl2 2 0.3333 0.6667 0.5000 1
Tl Tl3 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SmMgTl
|
14.5396
|
14.7765
|
14.7981
|
14.6
|
mp-1307
|
1
|
1242988674254177.0
|
1216467117096929.5
|
1460181821495561.0
|
1843298010094421.5
|
data_[Li8Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.2584]
_cell_length_b [6.2584]
_cell_length_c [6.2584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiGa]
_chemical_formula_sum '[Li8 Ga8]'
_cell_volume [245.1306]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.5000 1
Ga Ga1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
LiGa
|
15.0945
|
15.0851
|
15.1644
|
15.2656
|
mp-772319
|
1
|
701479834731218.9
|
915181538060633.0
|
898986429311932.1
|
738895175581928.8
|
data_[Li8Co6Ni10O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7728]
_cell_length_b [5.6498]
_cell_length_c [9.3863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Co3Ni5O16]
_chemical_formula_sum '[Li8 Co6 Ni10 O32]'
_cell_volume [518.2535]
_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 0.0015 0.0000 0.9976 1
Li Li1 2 0.1677 0.5000 0.8928 1
Li Li2 2 0.3327 0.0000 0.3942 1
Li Li3 2 0.4994 0.5000 0.4979 1
Co Co4 4 0.0835 0.2531 0.2140 1
Co Co5 2 0.1681 0.0000 0.7138 1
Ni Ni6 4 0.4154 0.2469 0.7151 1
Ni Ni7 2 0.1667 0.5000 0.4907 1
Ni Ni8 2 0.3309 0.5000 0.2147 1
Ni Ni9 2 0.3338 0.0000 0.9904 1
O O10 4 0.0802 0.2357 0.6069 1
O O11 4 0.2391 0.2769 0.3294 1
O O12 4 0.2575 0.2218 0.8282 1
O O13 4 0.4226 0.2625 0.1064 1
O O14 2 0.0171 0.5000 0.3263 1
O O15 2 0.1587 0.0000 0.1092 1
O O16 2 0.1687 0.5000 0.1104 1
O O17 2 0.3357 0.0000 0.6124 1
O O18 2 0.3411 0.5000 0.6056 1
O O19 2 0.4816 0.0000 0.8323 1
O O20 2 0.4972 0.5000 0.3103 1
O O21 2 0.4973 0.5000 0.8089 1
]
|
0.67659745398697
|
Ricci_MP
|
Li4Co3Ni5O16
|
14.846
|
14.9615
|
14.9538
|
14.8686
|
mp-29843
|
0
|
219272943664282.88
|
201131022823121.3
|
186620477212239.44
|
167031379735504.38
|
data_[Bi8Se8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [10.9753]
_cell_length_b [10.9753]
_cell_length_c [10.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [Bi2Se2Cl7]
_chemical_formula_sum '[Bi8 Se8 Cl28]'
_cell_volume [1267.2751]
_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
[
Bi Bi0 8 0.1096 0.7671 0.3496 1
Se Se1 8 0.0793 0.6283 0.8923 1
Cl Cl2 8 0.0997 0.1455 0.8545 1
Cl Cl3 8 0.1123 0.3018 0.5598 1
Cl Cl4 8 0.1283 0.2330 0.2266 1
Cl Cl5 2 0.0000 0.0000 0.5000 1
Cl Cl6 2 0.0000 0.5000 0.3281 1
]
|
1.4007059841935
|
Ricci_MP
|
Bi2Se2Cl7
|
14.341
|
14.3035
|
14.271
|
14.2228
|
mp-505438
|
1
|
488806639817270.06
|
418025482162071.7
|
347932341241683.2
|
272147015344972.4
|
data_[Ba2Gd4Pd2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.6701]
_cell_length_b [6.6701]
_cell_length_c [5.9487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [BaGd2PdO5]
_chemical_formula_sum '[Ba2 Gd4 Pd2 O10]'
_cell_volume [264.6566]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Gd Gd1 4 0.1746 0.3254 0.5000 1
Pd Pd2 2 0.0000 0.5000 0.0000 1
O O3 8 0.1413 0.6413 0.2559 1
O O4 2 0.0000 0.0000 0.5000 1
]
|
2.0561057701535304
|
Ricci_MP
|
BaGd2PdO5
|
14.6891
|
14.6212
|
14.5415
|
14.4348
|
mp-983564
|
1
|
2016067705613722.0
|
3428482112649114.5
|
3540894440487044.0
|
2646033868405788.0
|
data_[Eu1As1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9985]
_cell_length_b [3.9985]
_cell_length_c [3.9985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [EuAsO3]
_chemical_formula_sum '[Eu1 As1 O3]'
_cell_volume [63.9257]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 1 0.0000 0.0000 0.0000 1
As As1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
EuAsO3
|
15.3045
|
15.5351
|
15.5491
|
15.4226
|
mp-11575
|
0
|
2778373567356.774
|
193361484952.4742
|
138180420972.4629
|
5151491141062.366
|
data_[Y1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8107]
_cell_length_b [3.8107]
_cell_length_c [3.8107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YTl]
_chemical_formula_sum '[Y1 Tl1]'
_cell_volume [55.3386]
_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
[
Y Y0 1 0.5000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YTl
|
12.4438
|
11.2864
|
11.1404
|
12.7119
|
mp-775827
|
1
|
384477962105318.8
|
326035887278969.2
|
218567912427182.84
|
127910214186453.5
|
data_[V4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0972]
_cell_length_b [5.4996]
_cell_length_c [8.8616]
_cell_angle_alpha [74.4180]
_cell_angle_beta [89.9418]
_cell_angle_gamma [62.3999]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VCrO3]
_chemical_formula_sum '[V4 Cr4 O12]'
_cell_volume [209.8286]
_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 1 0.2775 0.4477 0.4270 1
V V1 1 0.4753 0.0499 0.8267 1
V V2 1 0.7233 0.5524 0.5738 1
V V3 1 0.9743 0.0537 0.3229 1
Cr Cr4 1 0.0248 0.9509 0.6766 1
Cr Cr5 1 0.2269 0.5463 0.0758 1
Cr Cr6 1 0.5236 0.9521 0.1729 1
Cr Cr7 1 0.7731 0.4519 0.9239 1
O O8 1 0.1790 0.2481 0.6259 1
O O9 1 0.2210 0.2516 0.9745 1
O O10 1 0.2241 0.2504 0.2756 1
O O11 1 0.2761 0.7532 0.5282 1
O O12 1 0.2787 0.7476 0.2243 1
O O13 1 0.3223 0.7481 0.8758 1
O O14 1 0.6749 0.2521 0.1223 1
O O15 1 0.7239 0.2497 0.7767 1
O O16 1 0.7244 0.2455 0.4748 1
O O17 1 0.7768 0.7486 0.0264 1
O O18 1 0.7791 0.7477 0.7235 1
O O19 1 0.8210 0.7523 0.3725 1
]
|
0.0
|
Ricci_MP
|
VCrO3
|
14.5849
|
14.5133
|
14.3396
|
14.1069
|
mp-9343
|
0
|
86824445758385.66
|
259522332833272.75
|
483776834485179.6
|
752535727983343.6
|
data_[Er3Ag3Ge3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.3273]
_cell_length_b [7.3273]
_cell_length_c [4.0965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [ErAgGe]
_chemical_formula_sum '[Er3 Ag3 Ge3]'
_cell_volume [190.4729]
_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
[
Er Er0 3 0.0000 0.6036 0.0000 1
Ag Ag1 2 0.3333 0.6667 0.5000 1
Ag Ag2 1 0.0000 0.0000 0.0000 1
Ge Ge3 3 0.0000 0.2682 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErAgGe
|
13.9386
|
14.4142
|
14.6846
|
14.8765
|
mp-610232
|
0
|
388415423011006.3
|
400804869873603.3
|
370436531317250.9
|
299651181531138.0
|
data_[Ba4V24O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Cmcm]
_cell_length_a [5.9281]
_cell_length_b [10.3385]
_cell_length_c [13.5416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaV6O11]
_chemical_formula_sum '[Ba4 V24 O44]'
_cell_volume [829.9355]
_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 0.0000 0.3299 0.2500 1
V V1 8 0.0000 0.0037 0.6467 1
V V2 8 0.2500 0.2500 0.0000 1
V V3 4 0.0000 0.3345 0.7500 1
V V4 4 0.0000 0.5000 0.0000 1
O O5 16 0.2424 0.4090 0.0772 1
O O6 8 0.0000 0.1747 0.0759 1
O O7 8 0.0000 0.3273 0.5839 1
O O8 8 0.2212 0.0715 0.2500 1
O O9 4 0.0000 0.1524 0.7500 1
]
|
0.91269702604826
|
Ricci_MP
|
BaV6O11
|
14.5893
|
14.6029
|
14.5687
|
14.4766
|
mp-651741
|
0
|
148890110243502.12
|
95282058032272.5
|
54653627738263.77
|
42050249403320.24
|
data_[Cs36Re36Se90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.8634]
_cell_length_b [14.8634]
_cell_length_c [29.1143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs2Re2Se5]
_chemical_formula_sum '[Cs36 Re36 Se90]'
_cell_volume [5570.2509]
_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
[
Cs Cs0 36 0.0053 0.2087 0.6739 1
Re Re1 36 0.0161 0.9060 0.5373 1
Se Se2 36 0.0303 0.2456 0.0983 1
Se Se3 36 0.0309 0.2119 0.9648 1
Se Se4 12 0.0000 0.0000 0.1075 1
Se Se5 6 0.0000 0.0000 0.2500 1
]
|
0.70250269142169
|
Ricci_MP
|
Cs2Re2Se5
|
14.1729
|
13.979
|
13.7376
|
13.6238
|
mp-744187
|
1
|
10880888754132.08
|
4771691590877.241
|
2539315903534.7017
|
1281565109481.467
|
data_[Na2Ni4Mo4H5O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
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 [5.8707]
_cell_length_b [7.7758]
_cell_length_c [9.2289]
_cell_angle_alpha [80.7125]
_cell_angle_beta [79.6195]
_cell_angle_gamma [87.6815]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Ni4Mo4(HO4)5]
_chemical_formula_sum '[Na2 Ni4 Mo4 H5 O20]'
_cell_volume [408.9379]
_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 2 0.2471 0.2827 0.7509 1
Ni Ni1 2 0.2180 0.7134 0.7911 1
Ni Ni2 1 0.0000 0.0000 0.5000 1
Ni Ni3 1 0.5000 0.5000 0.0000 1
Mo Mo4 2 0.2028 0.3610 0.3436 1
Mo Mo5 2 0.3104 0.0259 0.1464 1
H H6 2 0.1704 0.7379 0.0826 1
H H7 2 0.3056 0.6777 0.3910 1
H H8 1 0.0000 0.5000 0.0000 1
O O9 2 0.0486 0.1394 0.2681 1
O O10 2 0.0815 0.5498 0.6843 1
O O11 2 0.1121 0.8434 0.1292 1
O O12 2 0.1873 0.5687 0.9876 1
O O13 2 0.1884 0.2253 0.5187 1
O O14 2 0.2820 0.8576 0.4348 1
O O15 2 0.3651 0.5661 0.3461 1
O O16 2 0.3951 0.1343 0.9520 1
O O17 2 0.4479 0.2918 0.1896 1
O O18 2 0.4576 0.9482 0.3216 1
]
|
0.0
|
Ricci_MP
|
Na2Ni4Mo4(HO4)5
|
13.0367
|
12.6787
|
12.4047
|
12.1077
|
mp-18084
|
0
|
1107583226163475.6
|
1735124574055877.8
|
2016893577331436.8
|
2047027199454163.2
|
data_[Ba4Tb8Zn4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4944]
_cell_length_b [5.7811]
_cell_length_c [7.1789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaTb2ZnO5]
_chemical_formula_sum '[Ba4 Tb8 Zn4 O20]'
_cell_volume [518.5397]
_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 0.1012 0.7500 0.0771 1
Tb Tb1 4 0.0745 0.2500 0.3995 1
Tb Tb2 4 0.2080 0.7500 0.6183 1
Zn Zn3 4 0.1499 0.2500 0.8085 1
O O4 8 0.0661 0.0023 0.6637 1
O O5 8 0.2246 0.5010 0.3572 1
O O6 4 0.1000 0.2500 0.0738 1
]
|
3.05060021608495
|
Ricci_MP
|
BaTb2ZnO5
|
15.0444
|
15.2393
|
15.3047
|
15.3111
|
mp-768893
|
0
|
433477900715405.8
|
442540377637247.5
|
424009369846468.94
|
416726501012829.2
|
data_[Mg8Te12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1841]
_cell_length_b [7.2588]
_cell_length_c [12.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2(TeO3)3]
_chemical_formula_sum '[Mg8 Te12 O36]'
_cell_volume [712.3503]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.3955 0.6309 0.3591 1
Mg Mg1 4 0.4048 0.1230 0.3623 1
Te Te2 4 0.0044 0.1269 0.7515 1
Te Te3 4 0.2232 0.1148 0.5595 1
Te Te4 4 0.2397 0.6191 0.5715 1
O O5 4 0.0407 0.6239 0.3144 1
O O6 4 0.0694 0.5664 0.9251 1
O O7 4 0.0831 0.1917 0.9257 1
O O8 4 0.2276 0.6135 0.7921 1
O O9 4 0.2385 0.1335 0.7948 1
O O10 4 0.3270 0.6555 0.1703 1
O O11 4 0.3625 0.0876 0.1773 1
O O12 4 0.4174 0.6405 0.5337 1
O O13 4 0.4177 0.1119 0.5419 1
]
|
1.77479448380885
|
Ricci_MP
|
Mg2(TeO3)3
|
14.637
|
14.646
|
14.6274
|
14.6199
|
mp-978089
|
1
|
762576747284.3857
|
3795451445586.8296
|
5834840218356.536
|
3868598751207.2993
|
data_[Pr8Ir4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ir 2.2000 1.3500 0.7650
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3164]
_cell_length_b [7.3164]
_cell_length_c [7.3164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pr2IrAu]
_chemical_formula_sum '[Pr8 Ir4 Au4]'
_cell_volume [391.6448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.2500 0.2500 0.2500 1
Ir Ir1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Pr2IrAu
|
11.8823
|
12.5793
|
12.766
|
12.5876
|
mp-974747
|
0
|
282311273789555.75
|
289196508307105.6
|
263929171261299.88
|
309547575536932.94
|
data_[Mn2Cu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.1960]
_cell_length_b [5.1960]
_cell_length_c [4.2400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MnCu3]
_chemical_formula_sum '[Mn2 Cu6]'
_cell_volume [99.1339]
_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 2 0.3333 0.6667 0.7500 1
Cu Cu1 6 0.1659 0.3319 0.2500 1
]
|
0.0
|
Ricci_MP
|
MnCu3
|
14.4507
|
14.4612
|
14.4215
|
14.4907
|
mp-28227
|
1
|
34154030822570.176
|
156534020281173.0
|
361240856747740.8
|
711558662180140.2
|
data_[Ni44As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.8949]
_cell_length_b [6.8949]
_cell_length_c [21.8503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Ni11As8]
_chemical_formula_sum '[Ni44 As32]'
_cell_volume [1038.7651]
_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
[
Ni Ni0 8 0.0652 0.8787 0.9214 1
Ni Ni1 8 0.0713 0.3730 0.9218 1
Ni Ni2 8 0.1223 0.3103 0.5789 1
Ni Ni3 8 0.1225 0.3739 0.2681 1
Ni Ni4 8 0.1272 0.1816 0.1711 1
Ni Ni5 4 0.1229 0.8771 0.2500 1
As As6 8 0.1213 0.6317 0.9998 1
As As7 8 0.1225 0.3743 0.3756 1
As As8 8 0.1236 0.8748 0.3713 1
As As9 4 0.1215 0.1215 0.0000 1
As As10 4 0.1306 0.8694 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ni11As8
|
13.5334
|
14.1946
|
14.5578
|
14.8522
|
mp-760440
|
0
|
32701045924054.0
|
18152520446697.65
|
21228025182477.97
|
54909147847371.28
|
data_[Sr4U8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [20.0726]
_cell_length_b [3.8490]
_cell_length_c [6.8243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr2U4O11]
_chemical_formula_sum '[Sr4 U8 O22]'
_cell_volume [496.6787]
_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 0.1650 0.0000 0.5038 1
Sr Sr1 2 0.3405 0.5000 0.5119 1
U U2 2 0.0026 0.0000 0.0040 1
U U3 2 0.1643 0.5000 0.9710 1
U U4 2 0.3332 0.0000 0.9953 1
U U5 2 0.4998 0.0000 0.4912 1
O O6 2 0.0321 0.0000 0.3551 1
O O7 2 0.0447 0.5000 0.8831 1
O O8 2 0.1174 0.5000 0.6227 1
O O9 2 0.1289 0.0000 0.1200 1
O O10 2 0.2051 0.0000 0.8821 1
O O11 2 0.2810 0.5000 0.1102 1
O O12 2 0.2950 0.0000 0.6657 1
O O13 2 0.3825 0.5000 0.9161 1
O O14 2 0.3844 0.0000 0.3447 1
O O15 2 0.4653 0.0000 0.1129 1
O O16 2 0.4694 0.5000 0.6417 1
]
|
0.0
|
Ricci_MP
|
Sr2U4O11
|
13.5146
|
13.2589
|
13.3269
|
13.7396
|
mp-28266
|
1
|
1812431427778655.2
|
3528943744420494.5
|
4803585942836521.0
|
4675031567197909.0
|
data_[P8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.9415]
_cell_length_b [5.9004]
_cell_length_c [5.9197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2Pd]
_chemical_formula_sum '[P8 Pd4]'
_cell_volume [205.9075]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1860 0.1242 0.3337 1
Pd Pd1 4 0.2500 0.2500 0.0000 1
]
|
0.34529885549147
|
Ricci_MP
|
P2Pd
|
15.2583
|
15.5476
|
15.6816
|
15.6698
|
mp-554766
|
0
|
1631013003034418.2
|
2164508658453226.0
|
2378338461741930.0
|
2373933251513680.5
|
data_[Ag4P4Xe8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.6774]
_cell_length_b [8.6774]
_cell_length_c [12.7941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [AgP(XeF5)2]
_chemical_formula_sum '[Ag4 P4 Xe8 F40]'
_cell_volume [963.3675]
_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 0.0000 0.5000 0.0000 1
P P1 4 0.0000 0.0000 0.0000 1
Xe Xe2 8 0.2500 0.2500 0.2500 1
F F3 16 0.0775 0.8271 0.5000 1
F F4 16 0.1146 0.3854 0.3523 1
F F5 8 0.0000 0.0000 0.1281 1
]
|
1.33700413457724
|
Ricci_MP
|
AgP(XeF5)2
|
15.2125
|
15.3354
|
15.3763
|
15.3755
|
mp-976955
|
0
|
209323710228466.38
|
191625303474293.7
|
154285829950761.06
|
113966205354525.2
|
data_[Li4Ru2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ru 2.2000 1.3000 0.6610
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7189]
_cell_length_b [4.7189]
_cell_length_c [9.2971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li2RuF6]
_chemical_formula_sum '[Li4 Ru2 F12]'
_cell_volume [207.0318]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.3324 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
F F2 8 0.1943 0.8057 0.1605 1
F F3 4 0.2118 0.7882 0.5000 1
]
|
0.0416062077424146
|
Ricci_MP
|
Li2RuF6
|
14.3208
|
14.2825
|
14.1883
|
14.0568
|
mp-1418
|
0
|
110689040213291.2
|
192960780396406.4
|
301741088760833.9
|
574858094030270.2
|
data_[Fe1Ni3]
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
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5374]
_cell_length_b [3.5374]
_cell_length_c [3.5374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [FeNi3]
_chemical_formula_sum '[Fe1 Ni3]'
_cell_volume [44.2640]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FeNi3
|
14.0441
|
14.2855
|
14.4796
|
14.7596
|
mp-569299
|
1
|
348012459010582.8
|
923133431344830.0
|
1525153411730410.8
|
1913075096887596.0
|
data_[Be4B8C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.4340]
_cell_length_b [6.1330]
_cell_length_c [4.7015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Be(BC)2]
_chemical_formula_sum '[Be4 B8 C8]'
_cell_volume [156.6854]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.2967 0.8164 1
B B1 4 0.2483 0.0000 0.0082 1
B B2 2 0.0000 0.0000 0.4993 1
B B3 2 0.0000 0.5000 0.4786 1
C C4 4 0.2432 0.5000 0.6602 1
C C5 2 0.0000 0.0000 0.8340 1
C C6 2 0.0000 0.5000 0.1447 1
]
|
0.22649395355871
|
Ricci_MP
|
Be(BC)2
|
14.5416
|
14.9653
|
15.1833
|
15.2817
|
mp-30389
|
0
|
440101593145561.75
|
321506288016853.3
|
162206306001942.97
|
11991732453685.818
|
data_[Ho4Pb4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8306]
_cell_length_b [6.8306]
_cell_length_c [6.8306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoPbAu]
_chemical_formula_sum '[Ho4 Pb4 Au4]'
_cell_volume [318.6968]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.5000 1
Pb Pb1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.2500 0.2500 0.7500 1
]
|
0.0
|
Ricci_MP
|
HoPbAu
|
14.6436
|
14.5072
|
14.2101
|
13.0789
|
mp-19087
|
1
|
200714639653237.84
|
480801193573090.5
|
823475062118218.0
|
1280531420947553.0
|
data_[Na6Co4Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
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 [5.4410]
_cell_length_b [9.3781]
_cell_length_c [5.7233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Co2SbO6]
_chemical_formula_sum '[Na6 Co4 Sb2 O12]'
_cell_volume [276.5714]
_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 0.1746 0.0000 1
Na Na1 2 0.0000 0.5000 0.0000 1
Co Co2 4 0.0000 0.3346 0.5000 1
Sb Sb3 2 0.0000 0.0000 0.5000 1
O O4 8 0.2266 0.1571 0.7065 1
O O5 4 0.2449 0.0000 0.2958 1
]
|
1.90799420780355
|
Ricci_MP
|
Na3Co2SbO6
|
14.3026
|
14.682
|
14.9157
|
15.1074
|
mp-6606
|
1
|
219726923400322.8
|
559169519242603.0
|
992253549257012.8
|
1765229243699700.0
|
data_[Sr2Y2Si8N14]
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
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.0615]
_cell_length_b [6.0615]
_cell_length_c [9.8881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [SrYSi4N7]
_chemical_formula_sum '[Sr2 Y2 Si8 N14]'
_cell_volume [314.6308]
_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 0.3333 0.6667 0.0814 1
Y Y1 2 0.3333 0.6667 0.4505 1
Si Si2 6 0.1740 0.3480 0.7598 1
Si Si3 2 0.0000 0.0000 0.0275 1
N N4 6 0.0231 0.5116 0.8118 1
N N5 6 0.1529 0.3058 0.5873 1
N N6 2 0.0000 0.0000 0.3367 1
]
|
2.7456966599336505
|
Ricci_MP
|
SrYSi4N7
|
14.3419
|
14.7475
|
14.9966
|
15.2468
|
mp-775526
|
1
|
1028835478454250.0
|
1561552536430844.8
|
1920857457004111.2
|
2187445852242538.5
|
data_[Na4Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2462]
_cell_length_b [6.2482]
_cell_length_c [18.3631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaMnPCO7]
_chemical_formula_sum '[Na4 Mn4 P4 C4 O28]'
_cell_volume [601.3652]
_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 0.2413 0.5280 0.3807 1
Mn Mn1 4 0.2170 0.7333 0.1723 1
P P2 4 0.2775 0.2398 0.2174 1
C C3 4 0.2740 0.7454 0.0421 1
O O4 4 0.0509 0.7421 0.0728 1
O O5 4 0.1257 0.2471 0.2870 1
O O6 4 0.2082 0.0459 0.1673 1
O O7 4 0.2143 0.0697 0.6662 1
O O8 4 0.3062 0.7480 0.4764 1
O O9 4 0.4322 0.7324 0.2617 1
O O10 4 0.4615 0.7424 0.0934 1
]
|
0.90619350530572
|
Ricci_MP
|
NaMnPCO7
|
15.0123
|
15.1936
|
15.2835
|
15.3399
|
mp-769707
|
1
|
3882843626648.274
|
5649657477532.432
|
38603099537306.48
|
123797963380268.77
|
data_[Li4Co2Cu2P4O16]
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
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7520]
_cell_length_b [6.1020]
_cell_length_c [10.0305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2CoCu(PO4)2]
_chemical_formula_sum '[Li4 Co2 Cu2 P4 O16]'
_cell_volume [290.7244]
_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 0.0000 0.5000 1
Li Li1 2 0.5000 0.0000 0.0000 1
Co Co2 2 0.0245 0.2500 0.7814 1
Cu Cu3 2 0.4431 0.2500 0.2845 1
P P4 2 0.0848 0.7500 0.9033 1
P P5 2 0.4241 0.7500 0.4073 1
O O6 4 0.2148 0.5427 0.8360 1
O O7 4 0.2764 0.5501 0.3377 1
O O8 2 0.1996 0.7500 0.0470 1
O O9 2 0.2432 0.2500 0.1053 1
O O10 2 0.2533 0.2500 0.5953 1
O O11 2 0.3238 0.7500 0.5501 1
]
|
0.0
|
Ricci_MP
|
Li2CoCu(PO4)2
|
12.5891
|
12.752
|
13.5866
|
14.0927
|
mp-686540
|
1
|
245140401649735.28
|
600100703989676.4
|
1012223486135803.2
|
1633423239894888.8
|
data_[Na12Al8P8O32F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5264]
_cell_length_b [8.8775]
_cell_length_c [8.8569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na3Al2P2O8F3]
_chemical_formula_sum '[Na12 Al8 P8 O32 F12]'
_cell_volume [827.6557]
_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 0.1113 0.3556 1
Na Na1 4 0.0000 0.2388 0.7219 1
Na Na2 4 0.0000 0.4746 0.4891 1
Al Al3 8 0.1800 0.2461 0.0044 1
P P4 8 0.2483 0.4994 0.2484 1
O O5 8 0.1606 0.0975 0.1541 1
O O6 8 0.1613 0.4034 0.1477 1
O O7 8 0.1613 0.3995 0.8481 1
O O8 8 0.1635 0.0999 0.8485 1
F F9 8 0.1446 0.2566 0.5045 1
F F10 4 0.0000 0.2498 0.9961 1
]
|
4.769393671909921
|
Ricci_MP
|
Na3Al2P2O8F3
|
14.3894
|
14.7782
|
15.0053
|
15.2131
|
mp-560511
|
0
|
234278551862379.03
|
211178711683637.56
|
193554349502123.7
|
175002479598073.66
|
data_[Ca4H8C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.8838]
_cell_length_b [6.8838]
_cell_length_c [9.4994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [CaH2(CO2)2]
_chemical_formula_sum '[Ca4 H8 C8 O16]'
_cell_volume [450.1408]
_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 0.2137 0.2137 0.5000 1
H H1 8 0.1299 0.6715 0.6745 1
C C2 8 0.1896 0.7037 0.5686 1
O O3 8 0.0610 0.2772 0.7365 1
O O4 8 0.1215 0.7811 0.9651 1
]
|
4.65129626595752
|
Ricci_MP
|
CaH2(CO2)2
|
14.3697
|
14.3247
|
14.2868
|
14.243
|
mp-779201
|
1
|
86596130668.05998
|
4711634642699.265
|
10767917592063.02
|
12903324527155.906
|
data_[Li18Mn3V9P18O72]
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
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5012]
_cell_length_b [8.5012]
_cell_length_c [22.7511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li6MnV3(PO4)6]
_chemical_formula_sum '[Li18 Mn3 V9 P18 O72]'
_cell_volume [1423.9423]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0181 0.3849 0.7155 1
Li Li1 9 0.0448 0.6964 0.6168 1
Mn Mn2 3 0.0000 0.0000 0.3492 1
V V3 3 0.0000 0.0000 0.1467 1
V V4 3 0.0000 0.0000 0.6504 1
V V5 3 0.0000 0.0000 0.8526 1
P P6 9 0.0023 0.7148 0.7504 1
P P7 9 0.0414 0.3710 0.9163 1
O O8 9 0.0018 0.1951 0.1940 1
O O9 9 0.0127 0.8168 0.8076 1
O O10 9 0.0404 0.8302 0.0902 1
O O11 9 0.0906 0.5638 0.0684 1
O O12 9 0.0935 0.8569 0.6986 1
O O13 9 0.1725 0.4519 0.5736 1
O O14 9 0.1775 0.4113 0.9680 1
O O15 9 0.1933 0.4360 0.2677 1
]
|
0.0
|
Ricci_MP
|
Li6MnV3(PO4)6
|
10.9375
|
12.6732
|
13.0321
|
13.1107
|
mp-540728
|
0
|
830124254808678.6
|
919582004222917.6
|
958465126613776.6
|
959230110557224.0
|
data_[K4Zn12O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [11.0367]
_cell_length_b [11.0367]
_cell_length_c [3.3715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [K2Zn6O7]
_chemical_formula_sum '[K4 Zn12 O14]'
_cell_volume [410.6718]
_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 0.1403 0.8597 0.0000 1
Zn Zn1 8 0.0874 0.3483 0.0000 1
Zn Zn2 4 0.1212 0.1212 0.5000 1
O O3 8 0.0038 0.6874 0.5000 1
O O4 4 0.1918 0.1918 0.0000 1
O O5 2 0.0000 0.0000 0.5000 1
]
|
0.75859895924908
|
Ricci_MP
|
K2Zn6O7
|
14.9191
|
14.9636
|
14.9816
|
14.9819
|
mp-770811
|
1
|
471217475324877.75
|
813871116579136.4
|
1037068085651824.4
|
1178445193006871.0
|
data_[Si8As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1757]
_cell_length_b [7.3541]
_cell_length_c [12.9868]
_cell_angle_alpha [93.8089]
_cell_angle_beta [96.5113]
_cell_angle_gamma [93.5645]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Si2As2O7]
_chemical_formula_sum '[Si8 As8 O28]'
_cell_volume [677.7218]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0225 0.8160 0.1292 1
Si Si1 2 0.1874 0.3657 0.6141 1
Si Si2 2 0.3387 0.2409 0.4034 1
Si Si3 2 0.4194 0.3132 0.1923 1
As As4 2 0.0028 0.2457 0.1187 1
As As5 2 0.2472 0.8052 0.3563 1
As As6 2 0.2591 0.8171 0.6559 1
As As7 2 0.3859 0.2789 0.8363 1
O O8 2 0.0215 0.7400 0.3973 1
O O9 2 0.0571 0.9829 0.8458 1
O O10 2 0.0967 0.7905 0.0153 1
O O11 2 0.1514 0.3372 0.8620 1
O O12 2 0.1745 0.5799 0.6534 1
O O13 2 0.2015 0.7814 0.2148 1
O O14 2 0.2098 0.0489 0.3758 1
O O15 2 0.2531 0.2164 0.1045 1
O O16 2 0.2632 0.3557 0.4997 1
O O17 2 0.3243 0.3641 0.3008 1
O O18 2 0.3364 0.2629 0.6938 1
O O19 2 0.4187 0.8311 0.7772 1
O O20 2 0.4373 0.7955 0.5663 1
O O21 2 0.4868 0.5100 0.8564 1
]
|
4.5594034226623
|
Ricci_MP
|
Si2As2O7
|
14.6732
|
14.9106
|
15.0158
|
15.0713
|
mp-756867
|
0
|
337042987524954.44
|
229967362399344.84
|
130279695941775.16
|
30256050902125.28
|
data_[Li3Cu3B3O9]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.0953]
_cell_length_b [8.0953]
_cell_length_c [3.0503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [LiCuBO3]
_chemical_formula_sum '[Li3 Cu3 B3 O9]'
_cell_volume [173.1167]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0352 0.3871 0.5000 1
Cu Cu1 3 0.3199 0.2862 0.0000 1
B B2 1 0.0000 0.0000 0.5000 1
B B3 1 0.3333 0.6667 0.0000 1
B B4 1 0.6667 0.3333 0.5000 1
O O5 3 0.0780 0.8811 0.5000 1
O O6 3 0.1367 0.5556 0.0000 1
O O7 3 0.4703 0.2507 0.5000 1
]
|
0.0
|
Ricci_MP
|
LiCuBO3
|
14.5277
|
14.3617
|
14.1149
|
13.4808
|
mp-601322
|
0
|
434708953190853.75
|
637107092202383.6
|
595431836436966.4
|
401310371748279.4
|
data_[Ba12Ge10N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.2382]
_cell_length_b [19.0699]
_cell_length_c [9.7355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ba6Ge5N2]
_chemical_formula_sum '[Ba12 Ge10 N4]'
_cell_volume [786.8368]
_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 0.0000 0.1833 0.1115 1
Ba Ba1 4 0.0000 0.3598 0.5356 1
Ba Ba2 2 0.0000 0.0000 0.7555 1
Ba Ba3 2 0.0000 0.5000 0.8463 1
Ge Ge4 4 0.0000 0.1930 0.7394 1
Ge Ge5 4 0.0000 0.3676 0.1537 1
Ge Ge6 2 0.0000 0.0000 0.4102 1
N N7 4 0.0000 0.0804 0.2927 1
]
|
0.0
|
Ricci_MP
|
Ba6Ge5N2
|
14.6382
|
14.8042
|
14.7748
|
14.6035
|
mp-566857
|
1
|
544914695993742.3
|
685359145052918.9
|
668858000648005.0
|
602780532717657.4
|
data_[V4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5996]
_cell_length_b [13.6844]
_cell_length_c [5.4864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VTeO4]
_chemical_formula_sum '[V4 Te4 O16]'
_cell_volume [345.2834]
_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 0.3209 0.1607 0.8338 1
Te Te1 4 0.0383 0.6100 0.1431 1
O O2 4 0.1681 0.0480 0.6327 1
O O3 4 0.1867 0.2232 0.5170 1
O O4 4 0.2461 0.0822 0.1254 1
O O5 4 0.3192 0.6658 0.6811 1
]
|
2.30669540412027
|
Ricci_MP
|
VTeO4
|
14.7363
|
14.8359
|
14.8253
|
14.7802
|
mp-3255
|
0
|
59968042967724.95
|
122946138057400.02
|
243439962236647.7
|
453468473701696.2
|
data_[Sr2Cu4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.9748]
_cell_length_b [11.5723]
_cell_length_c [3.5634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SrCu2O3]
_chemical_formula_sum '[Sr2 Cu4 O6]'
_cell_volume [163.9074]
_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 0.5169 1
Cu Cu1 4 0.0000 0.3350 0.9876 1
O O2 4 0.0000 0.1702 0.0089 1
O O3 2 0.0000 0.5000 0.9677 1
]
|
0.0
|
Ricci_MP
|
SrCu2O3
|
13.7779
|
14.0897
|
14.3864
|
14.6565
|
mp-672673
|
0
|
362118991008996.0
|
348751835547542.4
|
330541254973901.44
|
213460346981329.3
|
data_[In12Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_5]
_cell_length_a [8.1871]
_cell_length_b [8.1871]
_cell_length_c [21.4825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [170]
_chemical_formula_structural [In2Se3]
_chemical_formula_sum '[In12 Se18]'
_cell_volume [1247.0217]
_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
[
In In0 6 0.0233 0.6840 0.2984 1
In In1 6 0.0414 0.7413 0.6344 1
Se Se2 6 0.0074 0.6654 0.1718 1
Se Se3 6 0.0289 0.3494 0.0007 1
Se Se4 6 0.2821 0.6108 0.8374 1
]
|
0.90809830217592
|
Ricci_MP
|
In2Se3
|
14.5589
|
14.5425
|
14.5192
|
14.3293
|
mp-571433
|
1
|
698380193962631.9
|
589747372793586.8
|
477995013290661.94
|
373066246609534.56
|
data_[Na8B8C32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.8771]
_cell_length_b [11.8771]
_cell_length_c [11.8771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NaB(CN)4]
_chemical_formula_sum '[Na8 B8 C32 N32]'
_cell_volume [1675.4499]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.0000 0.5000 1
B B1 8 0.0000 0.0000 0.0000 1
C C2 32 0.0772 0.0772 0.9228 1
N N3 32 0.1162 0.1162 0.3838 1
]
|
6.49859548206134
|
Ricci_MP
|
NaB(CN)4
|
14.8441
|
14.7707
|
14.6794
|
14.5718
|
mp-973446
|
0
|
205233238663449.6
|
485150814053143.75
|
780153087284782.6
|
1118248520740729.6
|
data_[K12W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0226]
_cell_length_b [9.0226]
_cell_length_c [9.0226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3W]
_chemical_formula_sum '[K12 W4]'
_cell_volume [734.5056]
_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 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
W W2 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
K3W
|
14.3122
|
14.6859
|
14.8922
|
15.0485
|
mp-763252
|
0
|
874453227417500.1
|
968981553128708.8
|
984672312650321.4
|
965815685300392.4
|
data_[Li4Sb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2087]
_cell_length_b [7.4259]
_cell_length_c [10.3456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiSbWO6]
_chemical_formula_sum '[Li4 Sb4 W4 O24]'
_cell_volume [553.8106]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.2500 0.2500 0.7500 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1941 0.0563 0.8777 1
O O4 4 0.0000 0.2500 0.0549 1
O O5 4 0.0000 0.2500 0.6656 1
]
|
2.73980539532796
|
Ricci_MP
|
LiSbWO6
|
14.9417
|
14.9863
|
14.9933
|
14.9849
|
mp-734069
|
1
|
149773134787962.97
|
142433135910540.34
|
139708705537277.2
|
132678574854594.12
|
data_[B4H40C8N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
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 [P2_12_12_1]
_cell_length_a [6.9657]
_cell_length_b [9.6385]
_cell_length_c [10.9797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BH10C2N5O3]
_chemical_formula_sum '[B4 H40 C8 N20 O12]'
_cell_volume [737.1672]
_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
[
B B0 4 0.1440 0.5589 0.5633 1
H H1 4 0.0492 0.7932 0.9197 1
H H2 4 0.0698 0.4713 0.0861 1
H H3 4 0.0927 0.0278 0.6175 1
H H4 4 0.0974 0.9259 0.7458 1
H H5 4 0.1282 0.6919 0.7286 1
H H6 4 0.1362 0.6529 0.9756 1
H H7 4 0.1444 0.0248 0.9332 1
H H8 4 0.1613 0.8587 0.2386 1
H H9 4 0.1656 0.6791 0.2064 1
H H10 4 0.1659 0.5301 0.3623 1
C C11 4 0.1391 0.8227 0.5847 1
C C12 4 0.1510 0.7346 0.3877 1
N N13 4 0.1373 0.6966 0.6347 1
N N14 4 0.1384 0.9371 0.6565 1
N N15 4 0.1450 0.8469 0.4625 1
N N16 4 0.1484 0.7596 0.2673 1
N N17 4 0.1565 0.6042 0.4283 1
O O18 4 0.0263 0.9718 0.9134 1
O O19 4 0.0753 0.6935 0.9023 1
O O20 4 0.1883 0.5267 0.0980 1
]
|
4.53770234403395
|
Ricci_MP
|
BH10C2N5O3
|
14.1754
|
14.1536
|
14.1452
|
14.1228
|
mp-764280
|
1
|
162519035679688.4
|
396052673839094.3
|
661222359579824.5
|
1077608016757114.4
|
data_[Li4Mn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.0497]
_cell_length_b [10.0988]
_cell_length_c [3.1470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li4 Mn2 F8]'
_cell_volume [160.4835]
_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 0.0297 0.7088 0.5000 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
F F2 4 0.2183 0.9018 0.5000 1
F F3 4 0.2431 0.1731 0.0000 1
]
|
4.01520295684616
|
Ricci_MP
|
Li2MnF4
|
14.2109
|
14.5978
|
14.8203
|
15.0325
|
mp-770701
|
0
|
156179098987406.16
|
137311456111595.94
|
118401371914612.23
|
99290870951718.42
|
data_[Li4Si8Ni2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9244]
_cell_length_b [7.5204]
_cell_length_c [9.6399]
_cell_angle_alpha [100.0829]
_cell_angle_beta [103.2764]
_cell_angle_gamma [116.5445]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Si4NiO10]
_chemical_formula_sum '[Li4 Si8 Ni2 O20]'
_cell_volume [414.2468]
_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 0.1984 0.6892 0.5732 1
Li Li1 2 0.3841 0.2415 0.0437 1
Si Si2 2 0.1021 0.7228 0.8603 1
Si Si3 2 0.1906 0.3843 0.7580 1
Si Si4 2 0.2495 0.9546 0.1948 1
Si Si5 2 0.3922 0.6411 0.2579 1
Ni Ni6 2 0.2533 0.3169 0.4261 1
O O7 2 0.0065 0.1968 0.8027 1
O O8 2 0.0691 0.7838 0.7106 1
O O9 2 0.1108 0.3772 0.5865 1
O O10 2 0.1417 0.4550 0.1336 1
O O11 2 0.2280 0.9264 0.0145 1
O O12 2 0.2693 0.6170 0.8744 1
O O13 2 0.3534 0.1991 0.2675 1
O O14 2 0.4178 0.8707 0.2675 1
O O15 2 0.4251 0.3724 0.8211 1
O O16 2 0.4352 0.6154 0.4224 1
]
|
3.74830009825535
|
Ricci_MP
|
Li2Si4NiO10
|
14.1936
|
14.1377
|
14.0734
|
13.9969
|
mp-5326
|
0
|
65917927057355.41
|
128638729487861.69
|
173132047126218.66
|
241925584651742.25
|
data_[Yb2Co4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8893]
_cell_length_b [3.8893]
_cell_length_c [9.8035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Yb(CoSi)2]
_chemical_formula_sum '[Yb2 Co4 Si4]'
_cell_volume [148.2925]
_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 0.0000 0.0000 0.0000 1
Co Co1 4 0.0000 0.5000 0.2500 1
Si Si2 4 0.0000 0.0000 0.3691 1
]
|
0.0
|
Ricci_MP
|
Yb(CoSi)2
|
13.819
|
14.1094
|
14.2384
|
14.3837
|
mp-552454
|
1
|
1048472117751392.0
|
2769428789706919.0
|
4279557950477300.0
|
5869569275692017.0
|
data_[Sr4Ta4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.6765]
_cell_length_b [5.6765]
_cell_length_c [8.2526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SrTaNO2]
_chemical_formula_sum '[Sr4 Ta4 N4 O8]'
_cell_volume [265.9199]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.0000 0.2500 1
O O3 8 0.2054 0.7054 0.5000 1
]
|
0.75450364597815
|
Ricci_MP
|
SrTaNO2
|
15.0206
|
15.4424
|
15.6314
|
15.7686
|
mp-765697
|
1
|
1112818227534260.6
|
1529165547665560.0
|
1770728901309806.2
|
1891469598611760.8
|
data_[Li8Ti4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.9639]
_cell_length_b [6.0271]
_cell_length_c [8.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li2TiFeO4]
_chemical_formula_sum '[Li8 Ti4 Fe4 O16]'
_cell_volume [308.5273]
_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 0.2534 0.4966 1
Li Li1 4 0.2482 0.0000 0.7430 1
Ti Ti2 4 0.2498 0.0000 0.2481 1
Fe Fe3 4 0.0000 0.2496 0.9974 1
O O4 8 0.0000 0.2260 0.2518 1
O O5 8 0.2396 0.5000 0.9785 1
]
|
0.91290111142721
|
Ricci_MP
|
Li2TiFeO2
|
15.0464
|
15.1845
|
15.2482
|
15.2768
|
mp-566060
|
1
|
585938745123837.5
|
551433842657714.0
|
479506445372078.06
|
392819610214260.0
|
data_[Pr6W2Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.4300]
_cell_length_b [9.4300]
_cell_length_c [5.4459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Pr3W(ClO2)3]
_chemical_formula_sum '[Pr6 W2 Cl6 O12]'
_cell_volume [419.3943]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 6 0.0904 0.4045 0.7500 1
W W1 2 0.3333 0.6667 0.2500 1
Cl Cl2 6 0.0481 0.2405 0.2500 1
O O3 12 0.1602 0.6360 0.0187 1
]
|
3.51780607126922
|
Ricci_MP
|
Pr3W(ClO2)3
|
14.7679
|
14.7415
|
14.6808
|
14.5942
|
mp-23312
|
1
|
965121612020509.2
|
1330995087325962.2
|
1489643779872213.8
|
1570920149518749.0
|
data_[Mo4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.1195]
_cell_length_b [12.6803]
_cell_length_c [7.2860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [MoBr3]
_chemical_formula_sum '[Mo4 Br12]'
_cell_volume [565.3724]
_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
[
Mo Mo0 4 0.2288 0.0000 0.2530 1
Br Br1 4 0.0000 0.1475 0.1056 1
Br Br2 4 0.0000 0.3605 0.6073 1
Br Br3 2 0.0000 0.0000 0.5490 1
Br Br4 2 0.0000 0.5000 0.0275 1
]
|
0.69369980874298
|
Ricci_MP
|
MoBr3
|
14.9846
|
15.1242
|
15.1731
|
15.1962
|
mp-2358
|
1
|
355295058134128.8
|
803390550236314.9
|
1261752949486007.5
|
1947132905312179.2
|
data_[Sm8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9781]
_cell_length_b [7.9781]
_cell_length_c [7.9781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SmAl2]
_chemical_formula_sum '[Sm8 Al16]'
_cell_volume [507.8098]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
SmAl2
|
14.5506
|
14.9049
|
15.101
|
15.2894
|
mp-571402
|
1
|
126456723093031.56
|
395063838648453.7
|
647826235505364.9
|
881429749895415.0
|
data_[Zr4Al6C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2558]
_cell_length_b [3.2558]
_cell_length_c [24.6623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zr2Al3C5]
_chemical_formula_sum '[Zr4 Al6 C10]'
_cell_volume [226.4040]
_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
[
Zr Zr0 4 0.3333 0.6667 0.5560 1
Al Al1 4 0.0000 0.0000 0.1525 1
Al Al2 2 0.3333 0.6667 0.2500 1
C C3 4 0.3333 0.6667 0.1142 1
C C4 4 0.3333 0.6667 0.7178 1
C C5 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Zr2Al3C5
|
14.1019
|
14.5967
|
14.8115
|
14.9452
|
mp-2831
|
0
|
6529560148491.921
|
24910086464231.688
|
25495531628965.094
|
1862051176755.9487
|
data_[Fe1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7160]
_cell_length_b [2.7160]
_cell_length_c [3.7771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [FePd]
_chemical_formula_sum '[Fe1 Pd1]'
_cell_volume [27.8616]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Pd Pd1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FePd
|
12.8149
|
13.3964
|
13.4065
|
12.27
|
mp-756979
|
0
|
1555684497893652.0
|
1948576245688964.8
|
2083854075463752.8
|
1862969514238296.0
|
data_[Rb12Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7379]
_cell_length_b [10.9589]
_cell_length_c [7.7189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3ClO]
_chemical_formula_sum '[Rb12 Cl4 O4]'
_cell_volume [654.5535]
_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 0.2006 0.5348 0.2005 1
Rb Rb1 4 0.0224 0.7500 0.5725 1
Cl Cl2 4 0.0338 0.2500 0.9974 1
O O3 4 0.0000 0.0000 0.5000 1
]
|
0.6579032332751501
|
Ricci_MP
|
Rb3ClO
|
15.1919
|
15.2897
|
15.3189
|
15.2702
|
mp-19028
|
1
|
320308982496932.06
|
296832960791151.06
|
254956482594800.5
|
203301391187139.6
|
data_[Na12Fe4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
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 [9.2023]
_cell_length_b [5.0879]
_cell_length_c [14.0740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3Fe(PO4)2]
_chemical_formula_sum '[Na12 Fe4 P8 O32]'
_cell_volume [658.5456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1691 0.4586 0.1339 1
Na Na1 4 0.0000 0.0493 0.7500 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
P P3 8 0.1680 0.4802 0.3873 1
O O4 8 0.0748 0.2209 0.3851 1
O O5 8 0.1093 0.3271 0.9625 1
O O6 8 0.1653 0.3865 0.7901 1
O O7 8 0.1714 0.1003 0.5847 1
]
|
2.41260211010339
|
Ricci_MP
|
Na3Fe(PO4)2
|
14.5056
|
14.4725
|
14.4065
|
14.3081
|
mp-770700
|
1
|
784628477006103.9
|
968870912347160.6
|
1035919681328733.4
|
1028696900720059.4
|
data_[Li4Ti6O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8463]
_cell_length_b [3.7950]
_cell_length_c [9.3304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Ti3O7]
_chemical_formula_sum '[Li4 Ti6 O14]'
_cell_volume [274.2091]
_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 0.3018 0.7500 0.4148 1
Li Li1 2 0.4907 0.2500 0.1433 1
Ti Ti2 2 0.0437 0.2500 0.2781 1
Ti Ti3 2 0.1574 0.2500 0.9758 1
Ti Ti4 2 0.2747 0.2500 0.6690 1
O O5 2 0.0076 0.2500 0.7502 1
O O6 2 0.0905 0.7500 0.9482 1
O O7 2 0.1810 0.2500 0.4524 1
O O8 2 0.2084 0.7500 0.6740 1
O O9 2 0.2398 0.2500 0.1706 1
O O10 2 0.3564 0.2500 0.8991 1
O O11 2 0.4890 0.2500 0.6528 1
]
|
2.86659683842363
|
Ricci_MP
|
Li2Ti3O7
|
14.8947
|
14.9863
|
15.0153
|
15.0123
|
mp-6663
|
0
|
684045363304834.1
|
706268976773289.5
|
628526466628656.6
|
532627228420152.7
|
data_[Na4Li4Ge16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [16.1877]
_cell_length_b [4.7422]
_cell_length_c [9.4757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [NaLiGe4O9]
_chemical_formula_sum '[Na4 Li4 Ge16 O36]'
_cell_volume [727.4059]
_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 0.0455 0.5238 0.9815 1
Li Li1 4 0.2349 0.4571 0.7670 1
Ge Ge2 4 0.0954 0.9924 0.2903 1
Ge Ge3 4 0.0979 0.0086 0.7078 1
Ge Ge4 4 0.1549 0.4982 0.4993 1
Ge Ge5 4 0.2065 0.9994 0.0011 1
O O6 4 0.0033 0.8428 0.7619 1
O O7 4 0.0712 0.2715 0.5851 1
O O8 4 0.0728 0.7227 0.4126 1
O O9 4 0.1306 0.8554 0.1218 1
O O10 4 0.1432 0.1713 0.8653 1
O O11 4 0.1625 0.7245 0.6640 1
O O12 4 0.1636 0.2649 0.3370 1
O O13 4 0.2379 0.2647 0.5876 1
O O14 4 0.2419 0.7213 0.4166 1
]
|
2.65920527633464
|
Ricci_MP
|
NaLiGe4O9
|
14.8351
|
14.849
|
14.7983
|
14.7264
|
mp-867561
|
1
|
46618050915005.59
|
109039498472085.08
|
238474963499558.84
|
511475042383373.0
|
data_[Li8Cu8F28]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9196]
_cell_length_b [25.8427]
_cell_length_c [5.2455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li2Cu2F7]
_chemical_formula_sum '[Li8 Cu8 F28]'
_cell_volume [531.3253]
_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 0.2721 0.0241 1
Li Li1 4 0.0000 0.4281 0.5492 1
Cu Cu2 4 0.0000 0.0527 0.4764 1
Cu Cu3 4 0.0000 0.1597 0.9583 1
F F4 4 0.0000 0.0164 0.8028 1
F F5 4 0.0000 0.0919 0.1507 1
F F6 4 0.0000 0.1165 0.6600 1
F F7 4 0.0000 0.2049 0.2419 1
F F8 4 0.0000 0.2203 0.7472 1
F F9 4 0.0000 0.3525 0.4676 1
F F10 4 0.0000 0.4500 0.9320 1
]
|
0.0
|
Ricci_MP
|
Li2Cu2F7
|
13.6686
|
14.0376
|
14.3774
|
14.7088
|
mp-30796
|
0
|
228048693453697.38
|
79816080058061.69
|
8667208291449.579
|
14047423408553.766
|
data_[Nb4Sn4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3025]
_cell_length_b [6.3025]
_cell_length_c [6.3025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NbSnRh]
_chemical_formula_sum '[Nb4 Sn4 Rh4]'
_cell_volume [250.3405]
_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 0.0000 0.0000 1
Sn Sn1 4 0.2500 0.2500 0.7500 1
Rh Rh2 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbSnRh
|
14.358
|
13.9021
|
12.9379
|
13.1476
|
mp-28473
|
1
|
486280978905467.5
|
756610010130714.4
|
830894419757003.1
|
740107224360692.8
|
data_[C4Cl4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.4935]
_cell_length_b [9.8625]
_cell_length_c [4.8941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CClF3]
_chemical_formula_sum '[C4 Cl4 F12]'
_cell_volume [361.6966]
_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
[
C C0 4 0.0000 0.3104 0.4984 1
Cl Cl1 4 0.0000 0.1383 0.4073 1
F F2 8 0.1462 0.3734 0.3979 1
F F3 4 0.0000 0.3246 0.7730 1
]
|
6.605699488934301
|
Ricci_MP
|
CClF3
|
14.6869
|
14.8789
|
14.9195
|
14.8693
|
mp-29028
|
1
|
211134710292793.28
|
207393937326766.88
|
217668365801664.03
|
222313721213007.7
|
data_[B8As4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3973]
_cell_length_b [7.6647]
_cell_length_c [11.4580]
_cell_angle_alpha [99.4110]
_cell_angle_beta [100.3018]
_cell_angle_gamma [117.1215]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B2AsCl2]
_chemical_formula_sum '[B8 As4 Cl8]'
_cell_volume [546.1657]
_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
[
B B0 2 0.0600 0.9069 0.7857 1
B B1 2 0.0980 0.2703 0.3592 1
B B2 2 0.1057 0.7318 0.8488 1
B B3 2 0.1570 0.7756 0.7095 1
As As4 2 0.0831 0.5304 0.3141 1
As As5 2 0.2244 0.3388 0.2042 1
Cl Cl6 2 0.1564 0.1701 0.8437 1
Cl Cl7 2 0.2214 0.2582 0.5011 1
Cl Cl8 2 0.2578 0.7473 0.9903 1
Cl Cl9 2 0.3870 0.8563 0.6600 1
]
|
3.40219850694001
|
Ricci_MP
|
B2AsCl2
|
14.3246
|
14.3168
|
14.3378
|
14.347
|
mp-777120
|
0
|
78670335101169.02
|
173922449669444.1
|
172307906558814.25
|
132224306607153.7
|
data_[Na20Cr8P4C16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8637]
_cell_length_b [14.0591]
_cell_length_c [9.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na5Cr2P(CO4)4]
_chemical_formula_sum '[Na20 Cr8 P4 C16 O64]'
_cell_volume [1354.1871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2101 0.1274 0.7633 1
Na Na1 8 0.2102 0.8724 0.6570 1
Na Na2 4 0.0000 0.0762 0.2500 1
Cr Cr3 4 0.0000 0.5000 0.0000 1
Cr Cr4 4 0.2500 0.2500 0.5000 1
P P5 4 0.0000 0.1275 0.7500 1
C C6 8 0.0007 0.2878 0.0745 1
C C7 8 0.1771 0.4617 0.4269 1
O O8 8 0.0004 0.9385 0.1198 1
O O9 8 0.0468 0.3598 0.0547 1
O O10 8 0.0847 0.2268 0.2132 1
O O11 8 0.1208 0.5193 0.2858 1
O O12 8 0.1293 0.7275 0.0457 1
O O13 8 0.1311 0.1876 0.8814 1
O O14 8 0.1665 0.4752 0.5476 1
O O15 8 0.2479 0.1085 0.5429 1
]
|
0.04119803516404
|
Ricci_MP
|
Na5Cr2P(CO4)4
|
13.8958
|
14.2404
|
14.2363
|
14.1213
|
mp-985701
|
1
|
212536787637785.6
|
529322349259568.7
|
895935394252583.0
|
1428175216073683.2
|
data_[Ag2As6H4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3379]
_cell_length_b [7.8012]
_cell_length_c [8.0532]
_cell_angle_alpha [111.1104]
_cell_angle_beta [106.5484]
_cell_angle_gamma [105.9892]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgAs3H2O9]
_chemical_formula_sum '[Ag2 As6 H4 O18]'
_cell_volume [373.5989]
_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
[
Ag Ag0 2 0.2967 0.8291 0.0419 1
As As1 2 0.1561 0.4367 0.4762 1
As As2 2 0.1846 0.8340 0.4569 1
As As3 2 0.3716 0.3523 0.1657 1
H H4 2 0.1314 0.3650 0.9222 1
H H5 2 0.3636 0.1876 0.6094 1
O O6 2 0.0050 0.1802 0.4486 1
O O7 2 0.0866 0.5633 0.6803 1
O O8 2 0.0937 0.7907 0.2226 1
O O9 2 0.1900 0.2857 0.2606 1
O O10 2 0.2812 0.4679 0.0323 1
O O11 2 0.3188 0.6893 0.5054 1
O O12 2 0.3897 0.0733 0.6229 1
O O13 2 0.3924 0.4381 0.6457 1
O O14 2 0.3984 0.1464 0.0393 1
]
|
0.812096575451028
|
Ricci_MP
|
AgAs3H2O9
|
14.3274
|
14.7237
|
14.9523
|
15.1548
|
mp-637736
|
0
|
114454409246559.56
|
130259048902532.52
|
110221111554788.31
|
70172527870140.03
|
data_[Zr12Ge12Ru12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.5358]
_cell_length_b [11.7515]
_cell_length_c [6.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [ZrGeRu]
_chemical_formula_sum '[Zr12 Ge12 Ru12]'
_cell_volume [604.5836]
_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
[
Zr Zr0 4 0.2500 0.1969 0.2974 1
Zr Zr1 4 0.2500 0.5017 0.4141 1
Zr Zr2 4 0.2500 0.7197 0.7719 1
Ge Ge3 8 0.0048 0.1673 0.9954 1
Ge Ge4 4 0.2500 0.5253 0.0029 1
Ru Ru5 8 0.0282 0.1229 0.6200 1
Ru Ru6 4 0.0000 0.0000 0.2529 1
]
|
0.0
|
Ricci_MP
|
ZrGeRu
|
14.0586
|
14.1148
|
14.0423
|
13.8462
|
mp-31406
|
0
|
1241859215756144.2
|
1872047025121135.2
|
2357431405278493.0
|
2796321284923711.5
|
data_[Bi6Te3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2771]
_cell_length_b [4.2771]
_cell_length_c [31.6964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Bi2TeSe2]
_chemical_formula_sum '[Bi6 Te3 Se6]'
_cell_volume [502.1487]
_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
[
Bi Bi0 6 0.0000 0.0000 0.4006 1
Te Te1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2182 1
]
|
0.92320062021822
|
Ricci_MP
|
Bi2TeSe2
|
15.0941
|
15.2723
|
15.3724
|
15.4466
|
mp-558687
|
1
|
355116241401967.25
|
349516602753709.6
|
318750033724025.3
|
270618071275838.4
|
data_[As4C8S8O12F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7572]
_cell_length_b [7.9565]
_cell_length_c [16.7946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AsC2S2(OF3)3]
_chemical_formula_sum '[As4 C8 S8 O12 F36]'
_cell_volume [1036.5660]
_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 0.1287 0.2500 0.6169 1
C C1 8 0.1538 0.5888 0.8805 1
S S2 4 0.0224 0.2500 0.1440 1
S S3 4 0.1916 0.2500 0.4302 1
O O4 4 0.0592 0.2500 0.2278 1
O O5 4 0.1490 0.2500 0.0819 1
O O6 4 0.2313 0.7500 0.0152 1
F F7 8 0.0029 0.5944 0.4274 1
F F8 8 0.1078 0.0283 0.9325 1
F F9 8 0.2221 0.5218 0.8151 1
F F10 8 0.2262 0.5944 0.1480 1
F F11 4 0.0139 0.2500 0.7057 1
]
|
3.5402962800295104
|
Ricci_MP
|
AsC2S2(OF3)3
|
14.5504
|
14.5435
|
14.5035
|
14.4324
|
mp-973300
|
0
|
147329174482118.6
|
252929237947744.1
|
299819943513310.94
|
273944072810787.6
|
data_[Lu6Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.6065]
_cell_length_b [6.6065]
_cell_length_c [5.2346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Lu3Ga]
_chemical_formula_sum '[Lu6 Ga2]'
_cell_volume [197.8618]
_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
[
Lu Lu0 6 0.1718 0.3437 0.2500 1
Ga Ga1 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Lu3Ga
|
14.1683
|
14.403
|
14.4769
|
14.4377
|
mp-32711
|
0
|
370171227841610.4
|
376236194826021.7
|
374915458379422.06
|
367447068065944.8
|
data_[Sr10Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [11.7513]
_cell_length_b [11.7513]
_cell_length_c [7.2638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [SrBr2]
_chemical_formula_sum '[Sr10 Br20]'
_cell_volume [1003.0772]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1459 0.8351 0.2479 1
Sr Sr1 2 0.0000 0.5000 0.8494 1
Br Br2 8 0.0891 0.2927 0.0965 1
Br Br3 8 0.0979 0.7097 0.6238 1
Br Br4 2 0.0000 0.0000 0.0000 1
Br Br5 2 0.0000 0.0000 0.5000 1
]
|
4.2997932149459706
|
Ricci_MP
|
SrBr2
|
14.5684
|
14.5755
|
14.5739
|
14.5652
|
mp-766986
|
0
|
102822110988669.5
|
66532568446821.4
|
49804002286861.59
|
45196947421791.41
|
data_[Li16Mn8C16O48]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.8438]
_cell_length_b [16.6531]
_cell_length_c [5.4130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Li2Mn(CO3)2]
_chemical_formula_sum '[Li16 Mn8 C16 O48]'
_cell_volume [1067.6456]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0268 0.3366 0.1648 1
Mn Mn1 8 0.0000 0.0000 0.1188 1
C C2 16 0.0502 0.1528 0.1931 1
O O3 16 0.0186 0.1040 0.3667 1
O O4 16 0.0537 0.1247 0.9676 1
O O5 16 0.0794 0.2258 0.2437 1
]
|
3.4213961382532405
|
Ricci_MP
|
Li2Mn(CO3)2
|
14.0121
|
13.823
|
13.6973
|
13.6551
|
mp-29756
|
1
|
261664209978141.7
|
646733910203236.2
|
1089096618651988.0
|
1741724361791538.0
|
data_[Rb4B12O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5276]
_cell_length_b [8.5378]
_cell_length_c [8.7985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbB3O5]
_chemical_formula_sum '[Rb4 B12 O20]'
_cell_volume [490.3525]
_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 0.1368 0.3436 0.6066 1
B B1 4 0.1234 0.2891 0.2010 1
B B2 4 0.1284 0.0005 0.2459 1
B B3 4 0.2134 0.1168 0.9925 1
O O4 4 0.0850 0.4386 0.2521 1
O O5 4 0.1244 0.1650 0.3004 1
O O6 4 0.1723 0.2678 0.0480 1
O O7 4 0.2096 0.9907 0.0884 1
O O8 4 0.2413 0.1030 0.8392 1
]
|
5.2117963507058
|
Ricci_MP
|
RbB3O5
|
14.4177
|
14.8107
|
15.0371
|
15.241
|
mp-554390
|
0
|
451865234983721.8
|
474358477873622.56
|
446903864270524.5
|
385341582056037.94
|
data_[Sr4Al8Si4N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9796]
_cell_length_b [8.1287]
_cell_length_c [11.4330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrAl2SiN2O3]
_chemical_formula_sum '[Sr4 Al8 Si4 N8 O12]'
_cell_volume [462.7780]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0112 0.4593 0.8376 1
Al Al1 4 0.0004 0.3363 0.1613 1
Al Al2 4 0.0111 0.0283 0.9572 1
Si Si3 4 0.0058 0.2017 0.4254 1
N N4 4 0.1645 0.5182 0.0936 1
N N5 4 0.2058 0.8426 0.0067 1
O O6 4 0.0439 0.1522 0.0833 1
O O7 4 0.1254 0.2913 0.3038 1
O O8 4 0.1487 0.1311 0.8321 1
]
|
3.7236057674024
|
Ricci_MP
|
SrAl2SiN2O3
|
14.655
|
14.6761
|
14.6502
|
14.5858
|
mp-570935
|
1
|
172717496532566.66
|
443573479043640.8
|
781804340405690.4
|
1368542355855785.0
|
data_[Li2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.5661]
_cell_length_b [4.5661]
_cell_length_c [7.4236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiI]
_chemical_formula_sum '[Li2 I2]'
_cell_volume [134.0383]
_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 0.3333 0.6667 0.9995 1
I I1 2 0.3333 0.6667 0.3755 1
]
|
4.38179472020808
|
Ricci_MP
|
LiI
|
14.2373
|
14.647
|
14.8931
|
15.1363
|
mp-24810
|
1
|
1433663011874826.0
|
2377844715669096.5
|
2816537036681301.0
|
3090912460891269.0
|
data_[Na4B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5400]
_cell_length_b [4.2730]
_cell_length_c [7.0214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaBH4]
_chemical_formula_sum '[Na4 B4 H16]'
_cell_volume [226.2209]
_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 0.0108 0.2500 0.2484 1
B B1 4 0.2266 0.7500 0.0767 1
H H2 8 0.1805 0.5151 0.9905 1
H H3 4 0.1100 0.2500 0.5901 1
H H4 4 0.1640 0.7500 0.2374 1
]
|
6.2163045858977
|
Ricci_MP
|
NaBH4
|
15.1564
|
15.3762
|
15.4497
|
15.4901
|
mp-561468
|
1
|
276605221626761.28
|
706800213218996.1
|
1019287818564568.6
|
1182069278670410.5
|
data_[Cu4Si2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.3670]
_cell_length_b [6.3670]
_cell_length_c [6.1429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Cu2SiS3]
_chemical_formula_sum '[Cu4 Si2 S6]'
_cell_volume [215.6667]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 3 0.0000 0.3314 0.3791 1
Si Si1 2 0.3333 0.6667 0.8539 1
Cu Cu2 1 0.0000 0.0000 0.8577 1
S S3 3 0.0000 0.3531 0.0070 1
S S4 2 0.3333 0.6667 0.5168 1
S S5 1 0.0000 0.0000 0.4926 1
]
|
0.0
|
Ricci_MP
|
Cu2SiS3
|
14.4419
|
14.8493
|
15.0083
|
15.0726
|
mp-772778
|
1
|
577504231662175.5
|
569375545548877.4
|
522120203352713.25
|
456411809715718.8
|
data_[K2Hf2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7832]
_cell_length_b [6.6473]
_cell_length_c [9.9762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KHfPCO7]
_chemical_formula_sum '[K2 Hf2 P2 C2 O14]'
_cell_volume [383.4629]
_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 0.2525 0.5505 0.7821 1
Hf Hf1 2 0.2224 0.7250 0.3466 1
P P2 2 0.2705 0.2308 0.4488 1
C C3 2 0.2787 0.7682 0.0950 1
O O4 2 0.0724 0.7572 0.1557 1
O O5 2 0.0992 0.2371 0.5666 1
O O6 2 0.2291 0.0422 0.3621 1
O O7 2 0.2304 0.4175 0.3591 1
O O8 2 0.3063 0.7948 0.9741 1
O O9 2 0.4510 0.7479 0.1865 1
O O10 2 0.4790 0.7310 0.4937 1
]
|
4.595199998130131
|
Ricci_MP
|
KHfPCO7
|
14.7616
|
14.7554
|
14.7178
|
14.6594
|
mp-554699
|
0
|
615521982845446.9
|
776851333219119.6
|
864806848609590.0
|
890146144827781.6
|
data_[Ge18Pb18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.8705]
_cell_length_b [15.8705]
_cell_length_c [7.3946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [GePbO3]
_chemical_formula_sum '[Ge18 Pb18 O54]'
_cell_volume [1612.9808]
_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
[
Ge Ge0 18 0.0429 0.8231 0.4781 1
Pb Pb1 18 0.0471 0.7911 0.9638 1
O O2 18 0.0005 0.7484 0.2848 1
O O3 18 0.0173 0.5641 0.3010 1
O O4 18 0.0556 0.1784 0.3979 1
]
|
2.71920637774594
|
Ricci_MP
|
GePbO3
|
14.7892
|
14.8903
|
14.9369
|
14.9495
|
mp-760655
|
0
|
928830444359751.6
|
1301273355866804.8
|
1458717533183272.2
|
1497145999492532.2
|
data_[Li6Bi2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
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 [8.6889]
_cell_length_b [5.7416]
_cell_length_c [6.3810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Bi(PO4)2]
_chemical_formula_sum '[Li6 Bi2 P4 O16]'
_cell_volume [318.1130]
_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 0.1593 0.5000 0.7952 1
Li Li1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1437 0.5000 0.2552 1
O O4 8 0.0322 0.2841 0.2334 1
O O5 4 0.2229 0.5000 0.4816 1
O O6 4 0.2362 0.0000 0.9130 1
]
|
3.5942020314561702
|
Ricci_MP
|
Li3Bi(PO4)2
|
14.9679
|
15.1144
|
15.164
|
15.1753
|
mp-775621
|
0
|
76618832163341.7
|
130080800189652.8
|
219957209904511.38
|
465450231649423.25
|
data_[Mn4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.2302]
_cell_length_b [7.3699]
_cell_length_c [3.0405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn4 O4 F4]'
_cell_volume [139.6053]
_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
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.0000 0.5000 0.5000 1
O O2 4 0.1967 0.0000 0.5000 1
F F3 4 0.0000 0.3135 0.0000 1
]
|
0.0
|
Ricci_MP
|
MnOF
|
13.8843
|
14.1142
|
14.3423
|
14.6679
|
mp-768762
|
1
|
248681341582792.84
|
590415320198169.1
|
938662005235736.0
|
1329372405246908.0
|
data_[Ho8Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2998]
_cell_length_b [9.0993]
_cell_length_c [9.9879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ho2TeO6]
_chemical_formula_sum '[Ho8 Te4 O24]'
_cell_volume [481.6567]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0254 0.3969 0.0393 1
Ho Ho1 4 0.0354 0.2821 0.6349 1
Te Te2 4 0.0409 0.0054 0.1467 1
O O3 4 0.0809 0.6556 0.4752 1
O O4 4 0.1762 0.5493 0.2040 1
O O5 4 0.1808 0.8573 0.6789 1
O O6 4 0.1871 0.8585 0.2629 1
O O7 4 0.2273 0.3845 0.4361 1
O O8 4 0.2478 0.0868 0.5058 1
]
|
3.01349749419184
|
Ricci_MP
|
Ho2TeO6
|
14.3956
|
14.7712
|
14.9725
|
15.1236
|
mp-771201
|
1
|
957215828929502.0
|
1727100431668465.0
|
1424011018855885.8
|
866078307753954.4
|
data_[Li6Ti2Fe8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3936]
_cell_length_b [6.1011]
_cell_length_c [6.0623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Ti(FeO2)4]
_chemical_formula_sum '[Li6 Ti2 Fe8 O16]'
_cell_volume [311.9634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Ti Ti2 2 0.0000 0.5000 0.0000 1
Fe Fe3 4 0.2500 0.2500 0.0000 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
Fe Fe5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0049 0.2721 0.2488 1
O O7 4 0.2333 0.5000 0.2222 1
O O8 4 0.2453 0.5000 0.7449 1
]
|
0.38739486632289
|
Ricci_MP
|
Li3Ti(FeO2)4
|
14.981
|
15.2373
|
15.1535
|
14.9376
|
mp-27360
|
0
|
164160367733406.97
|
378525986140609.5
|
580381183565185.6
|
760947594071128.0
|
data_[Re4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8632]
_cell_length_b [15.3462]
_cell_length_c [5.6002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ReBiO4]
_chemical_formula_sum '[Re4 Bi4 O16]'
_cell_volume [332.0156]
_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
[
Re Re0 4 0.0000 0.0823 0.2500 1
Bi Bi1 4 0.0000 0.3087 0.2500 1
O O2 8 0.0000 0.1857 0.0172 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.4114 0.7500 1
]
|
0.0
|
Ricci_MP
|
ReBiO4
|
14.2153
|
14.5781
|
14.7637
|
14.8814
|
mp-25616
|
0
|
18901444484121.266
|
25049598732520.934
|
38358145868746.23
|
58776313502529.81
|
data_[V2P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2107]
_cell_length_b [5.2194]
_cell_length_c [7.3484]
_cell_angle_alpha [107.5315]
_cell_angle_beta [108.7806]
_cell_angle_gamma [95.9482]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VPO4F]
_chemical_formula_sum '[V2 P2 O8 F2]'
_cell_volume [175.9142]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0000 0.0000 0.0000 1
V V1 1 0.5000 0.5000 0.5000 1
P P2 2 0.1131 0.4294 0.7618 1
O O3 2 0.1590 0.2756 0.9125 1
O O4 2 0.1840 0.7472 0.8839 1
O O5 2 0.1846 0.6605 0.3994 1
O O6 2 0.3240 0.3743 0.6533 1
F F7 2 0.3201 0.1517 0.2647 1
]
|
0.0
|
Ricci_MP
|
VPO4F
|
13.2765
|
13.3988
|
13.5839
|
13.7692
|
mp-12671
|
0
|
1473164340613891.5
|
2052157879205166.0
|
2388282275490918.5
|
2695254547430380.5
|
data_[Er2S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7666]
_cell_length_b [3.7666]
_cell_length_c [6.5616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Er2SO2]
_chemical_formula_sum '[Er2 S1 O2]'
_cell_volume [80.6189]
_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
[
Er Er0 2 0.3333 0.6667 0.2828 1
S S1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6296 1
]
|
3.07329451022419
|
Ricci_MP
|
Er2SO2
|
15.1683
|
15.3122
|
15.3781
|
15.4306
|
mp-13178
|
0
|
333815604697802.25
|
758928816444752.5
|
1194335284325447.0
|
1816417968181632.0
|
data_[Al2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3121]
_cell_length_b [3.3121]
_cell_length_c [4.1876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [AlN]
_chemical_formula_sum '[Al2 N2]'
_cell_volume [39.7835]
_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
[
Al Al0 2 0.3333 0.6667 0.7500 1
N N1 2 0.3333 0.6667 0.2500 1
]
|
3.26759739667652
|
Ricci_MP
|
AlN
|
14.5235
|
14.8802
|
15.0771
|
15.2592
|
mp-20000
|
0
|
223693946363282.1
|
482485436192173.2
|
729332517938968.9
|
1031781955825233.6
|
data_[Nd2Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.4708]
_cell_length_b [4.4708]
_cell_length_c [10.1277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Nd(NiSn)2]
_chemical_formula_sum '[Nd2 Ni4 Sn4]'
_cell_volume [202.4374]
_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
[
Nd Nd0 2 0.0000 0.5000 0.7586 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Ni Ni2 2 0.0000 0.5000 0.3735 1
Sn Sn3 2 0.0000 0.0000 0.5000 1
Sn Sn4 2 0.0000 0.5000 0.1253 1
]
|
0.0
|
Ricci_MP
|
Nd(NiSn)2
|
14.3497
|
14.6835
|
14.8629
|
15.0136
|
mp-755226
|
0
|
59873111352912.22
|
60182675041603.086
|
22828478914920.16
|
5766273312743.446
|
data_[La16Tb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.2194]
_cell_length_b [11.2194]
_cell_length_c [11.2194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [La2Tb2O7]
_chemical_formula_sum '[La16 Tb16 O56]'
_cell_volume [1412.2571]
_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
[
Tb Tb0 16 0.1250 0.1250 0.1250 1
La La1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2229 1
O O3 8 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
La2Tb2O7
|
13.7772
|
13.7795
|
13.3585
|
12.7609
|
mp-6340
|
1
|
234144264807616.88
|
585415942479760.4
|
990614369709064.8
|
1602099947811453.2
|
data_[Li4Al4Si8O24]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6210]
_cell_length_b [8.4727]
_cell_length_c [5.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiAl(SiO3)2]
_chemical_formula_sum '[Li4 Al4 Si8 O24]'
_cell_volume [402.4542]
_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 0.2705 0.7500 1
Al Al1 4 0.0000 0.0945 0.2500 1
Si Si2 8 0.2067 0.4066 0.2420 1
O O3 8 0.1091 0.0830 0.6410 1
O O4 8 0.1341 0.2338 0.2001 1
O O5 8 0.1450 0.4824 0.9352 1
]
|
5.3683978648201
|
Ricci_MP
|
LiAl(SiO3)2
|
14.3695
|
14.7675
|
14.9959
|
15.2047
|
mp-540951
|
0
|
418749850485655.8
|
464274061389391.1
|
417927070803529.75
|
344737352641985.8
|
data_[Na4Sr2P8O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [9.9736]
_cell_length_b [9.9736]
_cell_length_c [5.0562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [Na2Sr(PO3)4]
_chemical_formula_sum '[Na4 Sr2 P8 O24]'
_cell_volume [502.9538]
_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 0.2500 0.2500 0.5000 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
P P2 8 0.0000 0.2879 0.0000 1
O O3 16 0.0606 0.2137 0.7718 1
O O4 8 0.1099 0.3901 0.1304 1
]
|
5.33290061457473
|
Ricci_MP
|
Na2Sr(PO3)4
|
14.622
|
14.6668
|
14.6211
|
14.5375
|
mp-133
|
0
|
10651555246978.1
|
24716107169497.863
|
48708826394015.59
|
98325017887339.7
|
data_[Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1027]
_cell_length_b [3.1027]
_cell_length_c [3.1027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sb]
_chemical_formula_sum '[Sb1]'
_cell_volume [29.8687]
_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
[
Sb Sb0 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sb
|
13.0274
|
13.393
|
13.6876
|
13.9927
|
mp-541897
|
0
|
889584118431592.0
|
1097905211019911.4
|
1099124413871276.8
|
988715740718086.0
|
data_[Rb4Cd2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7632]
_cell_length_b [12.9450]
_cell_length_c [9.7255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Cd(PSe3)2]
_chemical_formula_sum '[Rb4 Cd2 P4 Se12]'
_cell_volume [693.8391]
_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 0.2784 0.6788 0.5211 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
P P2 4 0.3521 0.0407 0.3768 1
Se Se3 4 0.0467 0.5692 0.7385 1
Se Se4 4 0.2426 0.1778 0.4518 1
Se Se5 4 0.4699 0.5736 0.2498 1
]
|
1.79610099737123
|
Ricci_MP
|
Rb2Cd(PSe3)2
|
14.9492
|
15.0406
|
15.041
|
14.9951
|
mp-675275
|
1
|
704317221246489.8
|
1026209000193707.0
|
1184646867906263.2
|
1318305287439397.0
|
data_[Tl12Cu6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1991]
_cell_length_b [6.5824]
_cell_length_c [20.9826]
_cell_angle_alpha [84.7865]
_cell_angle_beta [89.3604]
_cell_angle_gamma [75.3957]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2CuF3]
_chemical_formula_sum '[Tl12 Cu6 F18]'
_cell_volume [825.0407]
_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
[
Tl Tl0 2 0.0263 0.6125 0.1569 1
Tl Tl1 2 0.0294 0.6085 0.6513 1
Tl Tl2 2 0.2806 0.3409 0.9948 1
Tl Tl3 2 0.3019 0.0599 0.6825 1
Tl Tl4 2 0.3077 0.0579 0.1792 1
Tl Tl5 2 0.3640 0.2747 0.4855 1
Cu Cu6 2 0.3322 0.6686 0.3334 1
Cu Cu7 2 0.3518 0.6477 0.8316 1
Cu Cu8 1 0.0000 0.0000 0.0000 1
Cu Cu9 1 0.0000 0.0000 0.5000 1
F F10 2 0.0790 0.9487 0.0849 1
F F11 2 0.1176 0.9370 0.5812 1
F F12 2 0.2070 0.7339 0.2525 1
F F13 2 0.2186 0.7229 0.7525 1
F F14 2 0.3294 0.1628 0.3308 1
F F15 2 0.3313 0.1827 0.8183 1
F F16 2 0.4562 0.6036 0.4138 1
F F17 2 0.4802 0.5783 0.9120 1
F F18 1 0.0000 0.5000 0.5000 1
F F19 1 0.5000 0.0000 0.0000 1
]
|
1.77660404083554
|
Ricci_MP
|
Tl2CuF3
|
14.8478
|
15.0112
|
15.0736
|
15.12
|
mp-773120
|
1
|
562978718123561.6
|
627264735817837.9
|
569848238225953.9
|
266029632310974.5
|
data_[Mn6Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7681]
_cell_length_b [5.7681]
_cell_length_c [8.8997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Mn3CrO8]
_chemical_formula_sum '[Mn6 Cr2 O16]'
_cell_volume [256.4295]
_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 0.1679 0.3358 0.2109 1
Cr Cr1 2 0.3333 0.6667 0.4905 1
O O2 6 0.0415 0.5207 0.3384 1
O O3 6 0.1682 0.3365 0.6007 1
O O4 2 0.0000 0.0000 0.3172 1
O O5 2 0.3333 0.6667 0.1003 1
]
|
0.57259554487405
|
Ricci_MP
|
Mn3CrO8
|
14.7505
|
14.7975
|
14.7558
|
14.4249
|
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