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-541989
|
0
|
1118254441931571.6
|
1460222126316377.2
|
1592918710094054.2
|
1669019569426568.2
|
data_[Na4C2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0553]
_cell_length_b [5.0113]
_cell_length_c [5.5842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2CN2]
_chemical_formula_sum '[Na4 C2 N4]'
_cell_volume [132.8964]
_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 0.1746 0.5000 0.3094 1
C C1 2 0.0000 0.0000 0.0000 1
N N2 4 0.1553 0.0000 0.2274 1
]
|
3.04239598385116
|
Ricci_MP
|
Na2CN2
|
15.0485
|
15.1644
|
15.2022
|
15.2225
|
mp-752831
|
1
|
619227135537112.9
|
1086355817904656.4
|
1452318455017733.5
|
1840904389196328.0
|
data_[Li4Cu4F8]
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 [P2_1/c]
_cell_length_a [6.2758]
_cell_length_b [5.2450]
_cell_length_c [5.7114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCuF2]
_chemical_formula_sum '[Li4 Cu4 F8]'
_cell_volume [187.9813]
_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 0.4080 0.1785 0.6491 1
Cu Cu1 4 0.0824 0.7432 0.1044 1
F F2 4 0.2115 0.2225 0.9050 1
F F3 4 0.3797 0.6950 0.1206 1
]
|
1.59310407377563
|
Ricci_MP
|
LiCuF2
|
14.7918
|
15.036
|
15.1621
|
15.265
|
mp-551900
|
0
|
1341983196356287.0
|
2114742991423844.8
|
2486854787598826.5
|
2622947428425507.5
|
data_[Pr1Bi2Br1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9935]
_cell_length_b [3.9935]
_cell_length_c [9.4653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrBi2BrO4]
_chemical_formula_sum '[Pr1 Bi2 Br1 O4]'
_cell_volume [150.9525]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2719 1
Br Br2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1572 1
]
|
1.22879806665795
|
Ricci_MP
|
PrBi2BrO4
|
15.1277
|
15.3253
|
15.3957
|
15.4188
|
mp-23349
|
0
|
750928590304304.4
|
984621063405206.6
|
1126814080527866.2
|
1214290799919358.8
|
data_[Bi2B6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.1178]
_cell_length_b [5.2227]
_cell_length_c [6.6520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Bi(BO2)3]
_chemical_formula_sum '[Bi2 B6 O12]'
_cell_volume [239.8343]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0000 0.0209 0.0000 1
B B1 4 0.2499 0.4484 0.3049 1
B B2 2 0.0000 0.2873 0.5000 1
O O3 4 0.0916 0.1160 0.6805 1
O O4 4 0.1479 0.4495 0.4508 1
O O5 4 0.2138 0.3116 0.1220 1
]
|
3.83839699021581
|
Ricci_MP
|
Bi(BO2)3
|
14.8756
|
14.9933
|
15.0519
|
15.0843
|
mp-2381
|
0
|
58154858212409.0
|
615266082128.7123
|
41417437077349.84
|
201202240648185.6
|
data_[Er1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3998]
_cell_length_b [3.3998]
_cell_length_c [3.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ErRh]
_chemical_formula_sum '[Er1 Rh1]'
_cell_volume [39.2988]
_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 1 0.0000 0.0000 0.0000 1
Rh Rh1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErRh
|
13.7646
|
11.7891
|
13.6172
|
14.3036
|
mp-565819
|
0
|
275541006988387.3
|
224526357591687.4
|
188376035892428.25
|
157331271695744.5
|
data_[Ca10V6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0266]
_cell_length_b [9.8601]
_cell_length_c [9.8777]
_cell_angle_alpha [119.8672]
_cell_angle_beta [90.6810]
_cell_angle_gamma [90.2010]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca5V3O12F]
_chemical_formula_sum '[Ca10 V6 O24 F2]'
_cell_volume [593.3886]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0027 0.6645 0.3150 1
Ca Ca1 2 0.2439 0.2340 0.9955 1
Ca Ca2 2 0.2488 0.7557 0.7614 1
Ca Ca3 2 0.2569 0.0044 0.2447 1
Ca Ca4 2 0.4974 0.6647 0.3462 1
V V5 2 0.2420 0.0258 0.6304 1
V V6 2 0.2449 0.3709 0.3979 1
V V7 2 0.2637 0.6011 0.9727 1
O O8 2 0.0434 0.0996 0.7477 1
O O9 2 0.0596 0.6576 0.9152 1
O O10 2 0.0682 0.2300 0.3077 1
O O11 2 0.2230 0.4700 0.6023 1
O O12 2 0.2304 0.8250 0.5080 1
O O13 2 0.2475 0.4931 0.3189 1
O O14 2 0.2649 0.3954 0.8707 1
O O15 2 0.2661 0.1294 0.5292 1
O O16 2 0.2702 0.6844 0.1744 1
O O17 2 0.4268 0.0707 0.7636 1
O O18 2 0.4479 0.6686 0.9057 1
O O19 2 0.4535 0.2650 0.3588 1
F F20 2 0.2491 0.9955 0.0007 1
]
|
3.868098215699
|
Ricci_MP
|
Ca5V3O12F
|
14.4402
|
14.3513
|
14.275
|
14.1968
|
mp-6557
|
0
|
288510867441628.8
|
212780667245554.47
|
159187123225314.4
|
113075173001263.8
|
data_[Cs8P4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5055]
_cell_length_b [6.4723]
_cell_length_c [11.2068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2PO3F]
_chemical_formula_sum '[Cs8 P4 O12 F4]'
_cell_volume [616.9337]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0007 0.2500 0.7144 1
Cs Cs1 4 0.1753 0.2500 0.0822 1
P P2 4 0.2475 0.2500 0.4165 1
O O3 8 0.2186 0.5508 0.8487 1
O O4 4 0.2007 0.7500 0.0469 1
F F5 4 0.0500 0.2500 0.4261 1
]
|
4.39910116034304
|
Ricci_MP
|
Cs2PO3F
|
14.4602
|
14.3279
|
14.2019
|
14.0534
|
mp-27175
|
0
|
980537639839840.0
|
1526569239348667.0
|
2013183608714283.2
|
2962502557728160.0
|
data_[In16O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.1703]
_cell_length_b [8.5160]
_cell_length_c [10.3667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [InOF]
_chemical_formula_sum '[In16 O16 F16]'
_cell_volume [633.0116]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 16 0.0000 0.2006 0.0000 1
O O1 16 0.0000 0.0000 0.1364 1
F F2 16 0.1250 0.1250 0.6250 1
]
|
1.2256007290544
|
Ricci_MP
|
InOF
|
14.9915
|
15.1837
|
15.3039
|
15.4717
|
mp-26312
|
0
|
189206222384379.28
|
194769826526440.9
|
159052918869434.16
|
93020263907236.48
|
data_[Li8Cu2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.3453]
_cell_length_b [5.0025]
_cell_length_c [10.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li4Cu(PO4)2]
_chemical_formula_sum '[Li8 Cu2 P4 O16]'
_cell_volume [335.4043]
_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 0.2607 0.4583 0.5765 1
Li Li1 2 0.5047 0.4343 0.3390 1
Li Li2 2 0.5097 0.0588 0.6633 1
Li Li3 2 0.9974 0.0613 0.6550 1
Cu Cu4 2 0.9771 0.4228 0.3398 1
P P5 2 0.2505 0.0487 0.9072 1
P P6 2 0.7511 0.4267 0.0942 1
O O7 2 0.0408 0.0404 0.3359 1
O O8 2 0.2480 0.3642 0.9082 1
O O9 2 0.2499 0.0560 0.5457 1
O O10 2 0.4387 0.0539 0.3338 1
O O11 2 0.5554 0.4532 0.6597 1
O O12 2 0.7507 0.1234 0.1048 1
O O13 2 0.7511 0.4770 0.4541 1
O O14 2 0.9637 0.4627 0.6584 1
]
|
0.0
|
Ricci_MP
|
Li4Cu(PO4)2
|
14.2769
|
14.2895
|
14.2015
|
13.9686
|
mp-17381
|
1
|
98343494821783.7
|
251198431664996.47
|
411228068609096.2
|
598449583040191.8
|
data_[Y12Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0831]
_cell_length_b [10.7273]
_cell_length_c [14.3451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y3Ge4]
_chemical_formula_sum '[Y12 Ge16]'
_cell_volume [628.3242]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.0000 0.3295 0.0968 1
Y Y1 4 0.0000 0.0451 0.2500 1
Ge Ge2 8 0.0000 0.3810 0.6085 1
Ge Ge3 4 0.0000 0.0000 0.0000 1
Ge Ge4 4 0.0000 0.2270 0.7500 1
]
|
0.0
|
Ricci_MP
|
Y3Ge4
|
13.9927
|
14.4
|
14.6141
|
14.777
|
mp-979254
|
0
|
307333564924092.94
|
916867954211902.0
|
1701446830931492.0
|
2962052082741731.5
|
data_[Sn2Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3640]
_cell_length_b [4.3640]
_cell_length_c [8.8993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SnGe3]
_chemical_formula_sum '[Sn2 Ge6]'
_cell_volume [169.4835]
_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
[
Sn Sn0 2 0.0000 0.0000 0.0000 1
Ge Ge1 4 0.0000 0.5000 0.2500 1
Ge Ge2 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
SnGe3
|
14.4876
|
14.9623
|
15.2308
|
15.4716
|
mp-973740
|
1
|
925319631776634.0
|
705901530448613.6
|
1268088805452282.2
|
2454836810231045.0
|
data_[Mg1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1235]
_cell_length_b [4.1235]
_cell_length_c [2.9626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [MgAs]
_chemical_formula_sum '[Mg1 As1]'
_cell_volume [43.6257]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
As As1 1 0.6667 0.3333 0.5000 1
]
|
0.0
|
Ricci_MP
|
MgAs
|
14.9663
|
14.8487
|
15.1031
|
15.39
|
mp-12900
|
0
|
85196309026892.14
|
160804393993901.97
|
203458915595875.25
|
214935946531238.53
|
data_[Ho4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8712]
_cell_length_b [3.8203]
_cell_length_c [5.6680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoSi]
_chemical_formula_sum '[Ho4 Si4]'
_cell_volume [170.4398]
_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 0.1793 0.7500 0.8852 1
Si Si1 4 0.0383 0.7500 0.3697 1
]
|
0.0
|
Ricci_MP
|
HoSi
|
13.9304
|
14.2063
|
14.3085
|
14.3323
|
mp-505264
|
0
|
655579160545200.0
|
482076743407723.1
|
853121430157986.9
|
1295994318925759.8
|
data_[Sr4Mo20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4094]
_cell_length_b [9.5483]
_cell_length_c [10.8102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrMo5O8]
_chemical_formula_sum '[Sr4 Mo20 O32]'
_cell_volume [816.9261]
_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 0.2839 0.0220 0.0321 1
Mo Mo1 4 0.0075 0.1446 0.5869 1
Mo Mo2 4 0.1944 0.1299 0.3649 1
Mo Mo3 4 0.2075 0.6393 0.2275 1
Mo Mo4 4 0.3956 0.6430 0.0187 1
Mo Mo5 4 0.4103 0.1333 0.6908 1
O O6 4 0.0022 0.7441 0.0936 1
O O7 4 0.0234 0.5037 0.2405 1
O O8 4 0.1941 0.7305 0.3998 1
O O9 4 0.2113 0.2294 0.1954 1
O O10 4 0.3744 0.7333 0.6773 1
O O11 4 0.3908 0.5102 0.3367 1
O O12 4 0.3965 0.2417 0.5099 1
O O13 4 0.4104 0.5009 0.8642 1
]
|
0.16920038484148
|
Ricci_MP
|
SrMo5O8
|
14.8166
|
14.6831
|
14.931
|
15.1126
|
mp-770158
|
1
|
81839699008546.98
|
220635830332760.1
|
422915640274557.7
|
823919091732943.9
|
data_[Li2Mn2Al2O6]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7732]
_cell_length_b [5.7820]
_cell_length_c [5.8016]
_cell_angle_alpha [90.8558]
_cell_angle_beta [119.2715]
_cell_angle_gamma [119.4459]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnAlO3]
_chemical_formula_sum '[Li2 Mn2 Al2 O6]'
_cell_volume [138.5533]
_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 0.3760 0.0724 0.6113 1
Mn Mn1 2 0.3140 0.5651 0.7497 1
Al Al2 2 0.0465 0.2283 0.1180 1
O O3 2 0.0554 0.7578 0.6455 1
O O4 2 0.2689 0.0527 0.2195 1
O O5 2 0.3342 0.5476 0.1222 1
]
|
1.81630544988728
|
Ricci_MP
|
LiMnAlO3
|
13.913
|
14.3437
|
14.6263
|
14.9159
|
mp-30652
|
1
|
107072195667640.98
|
62373147906124.48
|
38793294345835.65
|
29306365157865.668
|
data_[Sc12Mn8Ga24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0931]
_cell_length_b [8.5524]
_cell_length_c [10.6066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc3(MnGa3)2]
_chemical_formula_sum '[Sc12 Mn8 Ga24]'
_cell_volume [734.1382]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.0630 0.5548 0.3613 1
Sc Sc1 4 0.0422 0.2500 0.9370 1
Mn Mn2 4 0.1375 0.2500 0.2343 1
Mn Mn3 4 0.1897 0.2500 0.4830 1
Ga Ga4 8 0.1179 0.5834 0.8454 1
Ga Ga5 8 0.2049 0.0052 0.0867 1
Ga Ga6 4 0.0950 0.7500 0.5861 1
Ga Ga7 4 0.2217 0.2500 0.7186 1
]
|
0.0
|
Ricci_MP
|
Sc3(MnGa3)2
|
14.0297
|
13.795
|
13.5888
|
13.467
|
mp-13051
|
0
|
101473026977533.69
|
217550692358507.3
|
354721196193854.1
|
615681588419133.4
|
data_[Sr4Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.4139]
_cell_length_b [5.4139]
_cell_length_c [7.5507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sr2Si]
_chemical_formula_sum '[Sr4 Si2]'
_cell_volume [191.6624]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Sr Sr1 2 0.3333 0.6667 0.7500 1
Si Si2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sr2Si
|
14.0064
|
14.3376
|
14.5499
|
14.7894
|
mp-541661
|
0
|
670561236810764.6
|
961497423938490.4
|
1041539736605237.6
|
963923026623653.0
|
data_[Li6Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.9388]
_cell_length_b [8.9388]
_cell_length_c [22.3325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiZr2(PO4)3]
_chemical_formula_sum '[Li6 Zr12 P18 O72]'
_cell_volume [1545.3340]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.0000 1
Zr Zr1 12 0.0000 0.0000 0.1433 1
P P2 18 0.0000 0.2936 0.7500 1
O O3 36 0.0025 0.1953 0.6936 1
O O4 36 0.0211 0.1913 0.4185 1
]
|
4.12950437475009
|
Ricci_MP
|
LiZr2(PO4)3
|
14.8264
|
14.9829
|
15.0177
|
14.984
|
mp-768516
|
1
|
3531083104560.868
|
1064683980478.7192
|
13107339302922.707
|
32779905954748.824
|
data_[Ti12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5849]
_cell_length_b [8.5849]
_cell_length_c [22.5323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti2(SO4)3]
_chemical_formula_sum '[Ti12 S18 O72]'
_cell_volume [1438.1634]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0000 0.0000 0.1445 1
Ti Ti1 6 0.0000 0.0000 0.3515 1
S S2 18 0.0008 0.2880 0.7499 1
O O3 18 0.0090 0.1959 0.0902 1
O O4 18 0.0153 0.8110 0.1944 1
O O5 18 0.0596 0.2150 0.7003 1
O O6 18 0.0640 0.2206 0.4034 1
]
|
0.0
|
Ricci_MP
|
Ti2(SO4)3
|
12.5479
|
12.0272
|
13.1175
|
13.5156
|
mp-755393
|
1
|
22893506396902.387
|
21847557005436.188
|
21029901311120.668
|
21985558088347.48
|
data_[Sr2La2I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6991]
_cell_length_b [4.6145]
_cell_length_c [15.2202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrLaI5]
_chemical_formula_sum '[Sr2 La2 I10]'
_cell_volume [610.2468]
_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
[
Sr Sr0 2 0.4527 0.2500 0.6459 1
La La1 2 0.0531 0.7500 0.8409 1
I I2 2 0.0483 0.2500 0.6855 1
I I3 2 0.1506 0.7500 0.0648 1
I I4 2 0.2988 0.7500 0.5178 1
I I5 2 0.3194 0.2500 0.2628 1
I I6 2 0.3281 0.2500 0.8792 1
]
|
2.05149344058926
|
Ricci_MP
|
SrLaI5
|
13.3597
|
13.3394
|
13.3228
|
13.3421
|
mp-27359
|
0
|
217662768343658.0
|
428118721241669.06
|
552025076833550.06
|
585455481077018.4
|
data_[Cs2Sc2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6437]
_cell_length_b [7.6437]
_cell_length_c [6.0031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsScCl3]
_chemical_formula_sum '[Cs2 Sc2 Cl6]'
_cell_volume [303.7444]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.7500 1
Sc Sc1 2 0.0000 0.0000 0.0000 1
Cl Cl2 6 0.1603 0.3207 0.2500 1
]
|
0.0
|
Ricci_MP
|
CsScCl3
|
14.3378
|
14.6316
|
14.742
|
14.7675
|
mp-35822
|
1
|
301723817477622.3
|
691939708500451.1
|
1099272028062428.0
|
1660835226321000.0
|
data_[Li8Si2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2324]
_cell_length_b [5.3890]
_cell_length_c [6.1431]
_cell_angle_alpha [88.5539]
_cell_angle_beta [89.8554]
_cell_angle_gamma [89.6598]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4SiO4]
_chemical_formula_sum '[Li8 Si2 O8]'
_cell_volume [173.1606]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0623 0.9985 0.2768 1
Li Li1 1 0.0837 0.5267 0.4249 1
Li Li2 1 0.1926 0.8025 0.9724 1
Li Li3 1 0.3872 0.8465 0.5543 1
Li Li4 1 0.4066 0.2950 0.2291 1
Li Li5 1 0.8004 0.1759 0.5357 1
Li Li6 1 0.8169 0.6558 0.7612 1
Li Li7 1 0.8308 0.1988 0.9904 1
Si Si8 1 0.3225 0.3198 0.7532 1
Si Si9 1 0.6707 0.6869 0.2463 1
O O10 1 0.1971 0.6013 0.7256 1
O O11 1 0.2163 0.1726 0.9748 1
O O12 1 0.2284 0.1810 0.5223 1
O O13 1 0.3526 0.6924 0.2485 1
O O14 1 0.6345 0.3362 0.7613 1
O O15 1 0.7664 0.3918 0.2648 1
O O16 1 0.7668 0.8285 0.4689 1
O O17 1 0.8100 0.8328 0.0420 1
]
|
5.08700494432384
|
Ricci_MP
|
Li4SiO4
|
14.4796
|
14.8401
|
15.0411
|
15.2203
|
mp-644486
|
0
|
1217660280145724.2
|
1521861539619055.2
|
1603146175680435.2
|
1575805000645993.2
|
data_[K4Al4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.4002]
_cell_length_b [5.4002]
_cell_length_c [12.6071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KAlH4]
_chemical_formula_sum '[K4 Al4 H16]'
_cell_volume [367.6452]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.5000 1
H H2 16 0.0960 0.7695 0.4270 1
]
|
4.800401043818391
|
Ricci_MP
|
KAlH4
|
15.0855
|
15.1824
|
15.205
|
15.1975
|
mp-29506
|
0
|
697324439966576.1
|
907044774559211.4
|
987764377067133.6
|
1040785414406114.0
|
data_[Cs4Bi4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4799]
_cell_length_b [9.6452]
_cell_length_c [6.0960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsBiO2]
_chemical_formula_sum '[Cs4 Bi4 O8]'
_cell_volume [416.9318]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3590 0.2500 1
Bi Bi1 4 0.0000 0.0822 0.7500 1
O O2 8 0.1773 0.0551 0.2095 1
]
|
2.3291992185724903
|
Ricci_MP
|
CsBiO2
|
14.8434
|
14.9576
|
14.9947
|
15.0174
|
mp-558238
|
0
|
183303043161457.75
|
150373265805267.66
|
125520252817581.69
|
101964568533150.23
|
data_[K8Er16F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8658]
_cell_length_b [7.8104]
_cell_length_c [13.3366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KEr2F7]
_chemical_formula_sum '[K8 Er16 F56]'
_cell_volume [1235.9835]
_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
[
K K0 4 0.0657 0.2500 0.4323 1
K K1 4 0.0850 0.7500 0.9051 1
Er Er2 8 0.2438 0.0236 0.1626 1
Er Er3 4 0.0067 0.2500 0.7414 1
Er Er4 4 0.2100 0.2500 0.9371 1
F F5 8 0.0741 0.0043 0.2318 1
F F6 8 0.0879 0.0794 0.6232 1
F F7 8 0.1697 0.0810 0.8013 1
F F8 8 0.2186 0.5147 0.9977 1
F F9 4 0.0264 0.2500 0.9108 1
F F10 4 0.1238 0.7500 0.3746 1
F F11 4 0.1336 0.2500 0.0953 1
F F12 4 0.1632 0.7500 0.5800 1
F F13 4 0.1920 0.7500 0.1611 1
F F14 4 0.2421 0.7500 0.7647 1
]
|
6.9046032370545545
|
Ricci_MP
|
KEr2F7
|
14.2632
|
14.1772
|
14.0987
|
14.0084
|
mp-5348
|
1
|
768055813094087.0
|
1285953657932258.8
|
1641064230489743.2
|
1907831282733798.8
|
data_[Mg6C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.6921]
_cell_length_b [4.6921]
_cell_length_c [15.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [MgCO3]
_chemical_formula_sum '[Mg6 C6 O18]'
_cell_volume [289.7713]
_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
[
Mg Mg0 6 0.0000 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2765 0.7500 1
]
|
4.965900680454911
|
Ricci_MP
|
MgCO3
|
14.8854
|
15.1092
|
15.2151
|
15.2805
|
mp-31509
|
0
|
143326573938887.88
|
135627784762994.56
|
137004203455092.23
|
183788380143351.6
|
data_[Ba8In8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.3057]
_cell_length_b [12.7113]
_cell_length_c [5.7009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaIn]
_chemical_formula_sum '[Ba8 In8]'
_cell_volume [601.8850]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1252 0.2500 1
Ba Ba1 4 0.0000 0.3240 0.7500 1
In In2 8 0.2007 0.4206 0.2500 1
]
|
0.0
|
Ricci_MP
|
BaIn
|
14.1563
|
14.1323
|
14.1367
|
14.2643
|
mp-30859
|
1
|
154423780294732.38
|
115511456906134.77
|
39298441978194.914
|
3078415421649.4897
|
data_[Zr18Pt22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.4948]
_cell_length_b [10.4948]
_cell_length_c [6.8601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Zr9Pt11]
_chemical_formula_sum '[Zr18 Pt22]'
_cell_volume [755.5689]
_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 8 0.0821 0.2532 0.5000 1
Zr Zr1 8 0.0954 0.3073 0.0000 1
Zr Zr2 2 0.0000 0.0000 0.0000 1
Pt Pt3 16 0.1144 0.7726 0.2096 1
Pt Pt4 4 0.0000 0.5000 0.2500 1
Pt Pt5 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Zr9Pt11
|
14.1887
|
14.0626
|
13.5944
|
12.4883
|
mp-774413
|
0
|
55069511885992.586
|
38488211568222.55
|
32468998800960.348
|
1666351895594.3037
|
data_[Mn3V9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [8.5071]
_cell_length_b [8.5071]
_cell_length_c [21.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MnV3(PO4)6]
_chemical_formula_sum '[Mn3 V9 P18 O72]'
_cell_volume [1352.2027]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.1436 1
V V1 3 0.0000 0.0000 0.3607 1
V V2 3 0.0000 0.0000 0.6404 1
V V3 3 0.0000 0.0000 0.8582 1
P P4 9 0.0041 0.7172 0.7504 1
P P5 9 0.0530 0.3853 0.9166 1
O O6 9 0.0262 0.8317 0.6920 1
O O7 9 0.0290 0.8358 0.4087 1
O O8 9 0.0317 0.1965 0.9109 1
O O9 9 0.0400 0.2052 0.1912 1
O O10 9 0.1628 0.6987 0.4751 1
O O11 9 0.1681 0.4729 0.2584 1
O O12 9 0.1686 0.4737 0.9748 1
O O13 9 0.1724 0.6974 0.7544 1
]
|
0.6776995150333001
|
Ricci_MP
|
MnV3(PO4)6
|
13.7409
|
13.5853
|
13.5115
|
12.2218
|
mp-510294
|
0
|
868206898902467.5
|
1883445416981466.0
|
2694947009177551.5
|
3627861445452900.0
|
data_[Sr4Cu2W2O12]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.4559]
_cell_length_b [5.4559]
_cell_length_c [8.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2CuWO6]
_chemical_formula_sum '[Sr4 Cu2 W2 O12]'
_cell_volume [259.7155]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
W W2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1934 0.3005 0.0000 1
O O4 4 0.0000 0.0000 0.2248 1
]
|
0.0
|
Ricci_MP
|
Sr2CuWO6
|
14.9386
|
15.275
|
15.4306
|
15.5597
|
mp-763561
|
1
|
316751786945425.25
|
274968029025568.62
|
216001241261255.2
|
156715105957599.25
|
data_[Li4P4W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1249]
_cell_length_b [8.0951]
_cell_length_c [9.1366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2P2WO8]
_chemical_formula_sum '[Li4 P4 W2 O16]'
_cell_volume [321.6464]
_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 0.4898 0.1303 0.5884 1
P P1 4 0.1696 0.1938 0.2027 1
W W2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1918 0.6937 0.3859 1
O O4 4 0.2361 0.1578 0.0581 1
O O5 4 0.2981 0.1258 0.7657 1
O O6 4 0.3119 0.0724 0.3486 1
]
|
3.0514981917523305
|
Ricci_MP
|
Li2P2WO8
|
14.5007
|
14.4393
|
14.3345
|
14.1951
|
mp-674329
|
1
|
651279801937402.8
|
1588899850323421.2
|
2246371374957971.2
|
2479666128453914.0
|
data_[La8Cd4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.4851]
_cell_length_b [9.4851]
_cell_length_c [10.1220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [La2CdTe4]
_chemical_formula_sum '[La8 Cd4 Te16]'
_cell_volume [910.6456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1313 0.7500 0.1250 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Te Te2 16 0.0703 0.6958 0.4411 1
]
|
0.528200195217796
|
Ricci_MP
|
La2CdTe4
|
14.8138
|
15.2011
|
15.3515
|
15.3944
|
mp-19563
|
1
|
58648716775494.12
|
56576792991633.37
|
51120118509603.22
|
42568131287200.46
|
data_[Na16Co8P8O32F8]
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
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 [Pbcn]
_cell_length_a [5.2969]
_cell_length_b [13.9388]
_cell_length_c [11.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2CoPO4F]
_chemical_formula_sum '[Na16 Co8 P8 O32 F8]'
_cell_volume [871.1480]
_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 0.2365 0.2457 0.1713 1
Na Na1 8 0.2425 0.3760 0.9165 1
Co Co2 8 0.2200 0.4888 0.6734 1
P P3 8 0.2066 0.1177 0.9119 1
O O4 8 0.0856 0.1039 0.6056 1
O O5 8 0.1547 0.4649 0.3465 1
O O6 8 0.2092 0.2838 0.3677 1
O O7 8 0.2305 0.3903 0.5406 1
F F8 4 0.0000 0.0947 0.2500 1
F F9 4 0.0000 0.3733 0.7500 1
]
|
2.97579612185381
|
Ricci_MP
|
Na2CoPO4F
|
13.7683
|
13.7526
|
13.7086
|
13.6291
|
mp-550474
|
0
|
740135226304782.6
|
775712004757145.9
|
718743826285892.1
|
624898834482644.6
|
data_[Li12C3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.5569]
_cell_length_b [5.5569]
_cell_length_c [10.2394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li4CO4]
_chemical_formula_sum '[Li12 C3 O12]'
_cell_volume [273.8275]
_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 0.0117 0.5058 0.9346 1
Li Li1 3 0.0000 0.0000 0.8173 1
C C2 3 0.0000 0.0000 0.0399 1
O O3 9 0.1936 0.3873 0.6579 1
O O4 3 0.0000 0.0000 0.1736 1
]
|
3.90080629909872
|
Ricci_MP
|
Li4CO4
|
14.8693
|
14.8897
|
14.8566
|
14.7958
|
mp-754422
|
1
|
197996666616062.4
|
151894834490026.16
|
123921455594057.52
|
131350275749494.7
|
data_[Ba4Yb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Yb 1.1000 1.7500 1.0840
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3741]
_cell_length_b [3.5445]
_cell_length_c [12.1152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaYb2O4]
_chemical_formula_sum '[Ba4 Yb8 O16]'
_cell_volume [445.4847]
_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 0.2484 0.2500 0.1541 1
Yb Yb1 4 0.0780 0.2500 0.8912 1
Yb Yb2 4 0.0790 0.2500 0.3924 1
O O3 4 0.0162 0.7500 0.7780 1
O O4 4 0.0699 0.2500 0.5804 1
O O5 4 0.1185 0.7500 0.0176 1
O O6 4 0.2133 0.7500 0.3333 1
]
|
0.0
|
Ricci_MP
|
BaYb2O4
|
14.2967
|
14.1815
|
14.0931
|
14.1184
|
mp-9768
|
0
|
311814025499459.5
|
587893715908798.9
|
954419995313818.6
|
1515346001267522.8
|
data_[Ba4Sb8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.9578]
_cell_length_b [18.7966]
_cell_length_c [4.9856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaSb2Pd]
_chemical_formula_sum '[Ba4 Sb8 Pd4]'
_cell_volume [464.6089]
_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 0.3934 0.2500 1
Sb Sb1 4 0.0000 0.0425 0.2500 1
Sb Sb2 4 0.0000 0.2497 0.7500 1
Pd Pd3 4 0.0000 0.1861 0.2500 1
]
|
0.0
|
Ricci_MP
|
BaSb2Pd
|
14.4939
|
14.7693
|
14.9797
|
15.1805
|
mp-976903
|
1
|
532413092433094.9
|
808810205932281.1
|
774044326192323.9
|
576290765651591.1
|
data_[Na1Nd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1802]
_cell_length_b [5.1802]
_cell_length_c [5.1802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaNd3]
_chemical_formula_sum '[Na1 Nd3]'
_cell_volume [139.0119]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1
Nd Nd1 3 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NaNd3
|
14.7262
|
14.9078
|
14.8888
|
14.7606
|
mp-31735
|
0
|
335275237877298.0
|
314266390328209.3
|
263342828812076.5
|
205075797843656.53
|
data_[Li8Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1041]
_cell_length_b [13.7093]
_cell_length_c [9.1995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CrP2O7]
_chemical_formula_sum '[Li8 Cr4 P8 O28]'
_cell_volume [556.3674]
_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 0.0504 0.6006 0.3587 1
Li Li1 4 0.4313 0.6975 0.1710 1
Cr Cr2 4 0.0288 0.6532 0.7413 1
P P3 4 0.2613 0.1734 0.5300 1
P P4 4 0.4881 0.0249 0.7763 1
O O5 4 0.0123 0.6829 0.1473 1
O O6 4 0.2027 0.2214 0.6633 1
O O7 4 0.2421 0.0305 0.8268 1
O O8 4 0.2575 0.6019 0.6277 1
O O9 4 0.3124 0.0583 0.5767 1
O O10 4 0.3878 0.0755 0.2189 1
O O11 4 0.4405 0.7107 0.9534 1
]
|
3.10239708526246
|
Ricci_MP
|
Li2CrP2O7
|
14.5254
|
14.4973
|
14.4205
|
14.3119
|
mp-849978
|
0
|
85526535057105.9
|
12546449676785.39
|
76288562145550.12
|
130497290888350.3
|
data_[Mn12O14F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.2940]
_cell_length_b [6.2814]
_cell_length_c [7.9316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn6O7F5]
_chemical_formula_sum '[Mn12 O14 F10]'
_cell_volume [413.3177]
_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 0.0022 0.0000 0.4947 1
Mn Mn1 2 0.1564 0.5000 0.1897 1
Mn Mn2 2 0.1633 0.5000 0.6547 1
Mn Mn3 2 0.3336 0.0000 0.8341 1
Mn Mn4 2 0.3418 0.0000 0.3274 1
Mn Mn5 2 0.4962 0.5000 0.0036 1
O O6 4 0.1662 0.1970 0.6662 1
O O7 4 0.3338 0.3060 0.3301 1
O O8 4 0.4997 0.1962 0.0047 1
O O9 2 0.0658 0.5000 0.3825 1
F F10 2 0.1177 0.0000 0.2989 1
F F11 2 0.2198 0.0000 0.0272 1
F F12 2 0.2677 0.5000 0.9465 1
F F13 2 0.3883 0.5000 0.6998 1
F F14 2 0.4479 0.0000 0.6389 1
]
|
0.0
|
Ricci_MP
|
Mn6O7F5
|
13.9321
|
13.0985
|
13.8825
|
14.1156
|
mp-769990
|
0
|
354001560614742.06
|
318170126668276.0
|
198438246497386.28
|
55964428623057.0
|
data_[Li2Ti1Cr1O4]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1016]
_cell_length_b [2.9558]
_cell_length_c [5.2225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2TiCrO4]
_chemical_formula_sum '[Li2 Ti1 Cr1 O4]'
_cell_volume [74.4036]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Ti Ti2 1 0.5000 0.0000 0.5000 1
Cr Cr3 1 0.0000 0.5000 0.5000 1
O O4 2 0.2399 0.0000 0.7300 1
O O5 2 0.2552 0.5000 0.2672 1
]
|
0.0
|
Ricci_MP
|
Li2TiCrO4
|
14.549
|
14.5027
|
14.2976
|
13.7479
|
mp-6481
|
0
|
601211160145347.9
|
574575054464837.4
|
500973610026070.4
|
401511750269850.9
|
data_[Na4Zn2Si6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4805]
_cell_length_b [8.7497]
_cell_length_c [6.7692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na2ZnSi3O8]
_chemical_formula_sum '[Na4 Zn2 Si6 O16]'
_cell_volume [373.1101]
_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 2 0.1689 0.1906 0.7794 1
Na Na1 2 0.4082 0.6335 0.5291 1
Zn Zn2 2 0.0369 0.0021 0.3890 1
Si Si3 2 0.1444 0.3323 0.2677 1
Si Si4 2 0.2498 0.8141 0.1000 1
Si Si5 2 0.4057 0.4965 0.0114 1
O O6 2 0.0244 0.7690 0.9426 1
O O7 2 0.0591 0.4854 0.3554 1
O O8 2 0.2081 0.1908 0.4255 1
O O9 2 0.2175 0.8376 0.3263 1
O O10 2 0.2494 0.4801 0.7919 1
O O11 2 0.3469 0.9646 0.0048 1
O O12 2 0.3617 0.3775 0.1861 1
O O13 2 0.4205 0.6712 0.1091 1
]
|
3.94520167186631
|
Ricci_MP
|
Na2ZnSi3O8
|
14.779
|
14.7593
|
14.6998
|
14.6037
|
mp-566276
|
1
|
514747156566243.3
|
956535892016327.0
|
1123933196710819.2
|
1067846848565134.6
|
data_[Ba4Mn4Bi4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8951]
_cell_length_b [4.8951]
_cell_length_c [20.4824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba2Mn2Bi2O]
_chemical_formula_sum '[Ba4 Mn4 Bi4 O2]'
_cell_volume [425.0528]
_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
Ba Ba1 2 0.0000 0.0000 0.2500 1
Mn Mn2 4 0.3333 0.6667 0.8489 1
Bi Bi3 4 0.3333 0.6667 0.3889 1
O O4 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ba2Mn2Bi2O
|
14.7116
|
14.9807
|
15.0507
|
15.0285
|
mp-560223
|
1
|
195418016894055.2
|
158158340315994.66
|
132006614808497.86
|
112502366031913.69
|
data_[K8Se4S8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7369]
_cell_length_b [6.0497]
_cell_length_c [15.7563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Se(SO3)2]
_chemical_formula_sum '[K8 Se4 S8 O24]'
_cell_volume [866.2899]
_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 0.2238 0.2351 0.0319 1
K K1 4 0.4463 0.2211 0.8202 1
Se Se2 4 0.1268 0.6689 0.2970 1
S S3 4 0.1921 0.7398 0.1727 1
S S4 4 0.3394 0.7104 0.9097 1
O O5 4 0.0504 0.7348 0.0972 1
O O6 4 0.2669 0.5440 0.6866 1
O O7 4 0.2915 0.5571 0.1701 1
O O8 4 0.3259 0.0299 0.4182 1
O O9 4 0.3339 0.6653 0.4884 1
O O10 4 0.4608 0.7281 0.3795 1
]
|
2.9779050041029604
|
Ricci_MP
|
K2Se(SO3)2
|
14.291
|
14.1991
|
14.1206
|
14.0512
|
mp-696805
|
0
|
695920015579086.5
|
778333057063674.0
|
737116551995036.9
|
655711872985642.4
|
data_[H16S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [4.1343]
_cell_length_b [13.5494]
_cell_length_c [6.7956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H2S]
_chemical_formula_sum '[H16 S8]'
_cell_volume [380.6696]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.3261 0.1203 0.1041 1
H H1 4 0.1738 0.7194 0.7500 1
H H2 4 0.1917 0.5723 0.7500 1
S S3 4 0.0412 0.1438 0.7500 1
S S4 4 0.4614 0.5994 0.2500 1
]
|
4.329004635519681
|
Ricci_MP
|
H2S
|
14.8426
|
14.8912
|
14.8675
|
14.8167
|
mp-734944
|
1
|
11864325149383.078
|
3743157137685.537
|
1651119024010.6848
|
1387356616459.6638
|
data_[Co8H16S32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0293]
_cell_length_b [16.9451]
_cell_length_c [8.8151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH2(SN)4]
_chemical_formula_sum '[Co8 H16 S32 N32]'
_cell_volume [1940.9368]
_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
[
Co Co0 4 0.1072 0.6215 0.3003 1
Co Co1 4 0.3741 0.1346 0.5796 1
H H2 4 0.0676 0.1802 0.5295 1
H H3 4 0.0881 0.5368 0.2879 1
H H4 4 0.2788 0.1841 0.6249 1
H H5 4 0.3219 0.6464 0.2096 1
S S6 4 0.0528 0.1376 0.2714 1
S S7 4 0.0803 0.6079 0.5289 1
S S8 4 0.1091 0.6512 0.0551 1
S S9 4 0.1864 0.1807 0.8088 1
S S10 4 0.2862 0.6244 0.5227 1
S S11 4 0.3537 0.0729 0.8911 1
S S12 4 0.3768 0.1108 0.3448 1
S S13 4 0.4882 0.6972 0.9127 1
N N14 4 0.0183 0.1569 0.4447 1
N N15 4 0.1918 0.6103 0.6268 1
N N16 4 0.2456 0.6299 0.3502 1
N N17 4 0.2502 0.1251 0.9263 1
N N18 4 0.3443 0.6625 0.0968 1
N N19 4 0.3562 0.0359 0.2604 1
N N20 4 0.3724 0.0640 0.7195 1
N N21 4 0.4372 0.6630 0.0878 1
]
|
0.0
|
Ricci_MP
|
CoH2(SN)4
|
13.0742
|
12.5732
|
12.2178
|
12.1422
|
mp-1925
|
0
|
119338688177599.69
|
99462182179044.31
|
75366009875782.44
|
6994396328444.892
|
data_[Zr4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2470]
_cell_length_b [5.2470]
_cell_length_c [5.2470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrS]
_chemical_formula_sum '[Zr4 S4]'
_cell_volume [144.4565]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrS
|
14.0768
|
13.9977
|
13.8772
|
12.8448
|
mp-21182
|
1
|
103728044332276.12
|
230889126714181.2
|
369057434853975.4
|
636995441514694.8
|
data_[Sc12P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1633]
_cell_length_b [3.7239]
_cell_length_c [10.0685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc3P2]
_chemical_formula_sum '[Sc12 P8]'
_cell_volume [381.0624]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0473 0.2500 0.1323 1
Sc Sc1 4 0.1250 0.7500 0.5630 1
Sc Sc2 4 0.2229 0.2500 0.8011 1
P P3 4 0.0109 0.7500 0.3191 1
P P4 4 0.1861 0.7500 0.9972 1
]
|
0.0
|
Ricci_MP
|
Sc3P2
|
14.0159
|
14.3634
|
14.5671
|
14.8041
|
mp-3652
|
1
|
876063367429022.0
|
1298124431642653.8
|
1550037167914906.2
|
1575752431131123.8
|
data_[Ta18Fe4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [10.4358]
_cell_length_b [10.4358]
_cell_length_c [6.5923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ta9(FeS3)2]
_chemical_formula_sum '[Ta18 Fe4 S12]'
_cell_volume [621.7485]
_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
[
Ta Ta0 6 0.0000 0.4599 0.2460 1
Ta Ta1 6 0.1907 0.7353 0.5000 1
Ta Ta2 6 0.2169 0.7440 0.0000 1
Fe Fe3 4 0.3333 0.6667 0.2832 1
S S4 6 0.0000 0.7012 0.2335 1
S S5 3 0.0000 0.2767 0.0000 1
S S6 3 0.0000 0.2791 0.5000 1
]
|
0.0122995460428851
|
Ricci_MP
|
Ta9(FeS3)2
|
14.9425
|
15.1133
|
15.1903
|
15.1975
|
mp-978266
|
1
|
25776529657148.965
|
61871311715486.02
|
111713817383205.3
|
221930664413798.1
|
data_[Mg8Zn4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4347]
_cell_length_b [6.4347]
_cell_length_c [6.4347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2ZnPt]
_chemical_formula_sum '[Mg8 Zn4 Pt4]'
_cell_volume [266.4363]
_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 8 0.2500 0.2500 0.2500 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Mg2ZnPt
|
13.4112
|
13.7915
|
14.0481
|
14.3462
|
mp-18317
|
0
|
744281851908099.1
|
1030796321177406.6
|
1031041145174830.4
|
934111466295143.0
|
data_[Na20Sn4P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3507]
_cell_length_b [7.4930]
_cell_length_c [15.7437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na5SnP3]
_chemical_formula_sum '[Na20 Sn4 P12]'
_cell_volume [838.4172]
_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 0.0047 0.6605 0.0822 1
Na Na1 4 0.0928 0.5037 0.7600 1
Na Na2 4 0.2526 0.0220 0.0880 1
Na Na3 4 0.3151 0.1423 0.7424 1
Na Na4 4 0.4117 0.5401 0.0889 1
Sn Sn5 4 0.3388 0.6472 0.4110 1
P P6 4 0.0617 0.7325 0.9178 1
P P7 4 0.3347 0.2020 0.9289 1
P P8 4 0.3614 0.7452 0.2637 1
]
|
0.94060230019669
|
Ricci_MP
|
Na5SnP3
|
14.8717
|
15.0132
|
15.0133
|
14.9704
|
mp-25711
|
1
|
405058120253036.8
|
799422052729548.5
|
1141742533157796.8
|
1506860617448714.2
|
data_[La8Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [5.6079]
_cell_length_b [5.6079]
_cell_length_c [12.4232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [La2NiO4]
_chemical_formula_sum '[La8 Ni4 O16]'
_cell_volume [390.6913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2372 0.2628 0.6130 1
Ni Ni1 4 0.2500 0.2500 0.2500 1
O O2 8 0.2035 0.2965 0.0707 1
O O3 4 0.0000 0.0000 0.2500 1
O O4 4 0.0000 0.5000 0.2748 1
]
|
1.50360583226009
|
Ricci_MP
|
La2NiO4
|
14.6075
|
14.9028
|
15.0576
|
15.1781
|
mp-779343
|
1
|
14961448780585.62
|
21489081880091.613
|
21169466141833.742
|
49374391114826.48
|
data_[Li8Mn8F32]
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 [C2/m]
_cell_length_a [15.2502]
_cell_length_b [3.9806]
_cell_length_c [12.5487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li8 Mn8 F32]'
_cell_volume [639.4114]
_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 0.1493 0.5000 0.3278 1
Li Li1 4 0.1859 0.0000 0.1673 1
Mn Mn2 4 0.0439 0.0000 0.8717 1
Mn Mn3 4 0.1457 0.0000 0.6435 1
F F4 4 0.0294 0.5000 0.8519 1
F F5 4 0.0952 0.0000 0.7507 1
F F6 4 0.0995 0.0000 0.2645 1
F F7 4 0.1643 0.5000 0.6653 1
F F8 4 0.1771 0.0000 0.0089 1
F F9 4 0.1985 0.0000 0.5414 1
F F10 4 0.2020 0.5000 0.2113 1
F F11 2 0.0000 0.0000 0.0000 1
F F12 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LiMnF4
|
13.175
|
13.3322
|
13.3257
|
13.6935
|
mp-19398
|
1
|
254977920989130.1
|
239140820365866.25
|
222498222980338.25
|
196426932384897.88
|
data_[Fe12As12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [10.9823]
_cell_length_b [13.7385]
_cell_length_c [6.6317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [FeAsO4]
_chemical_formula_sum '[Fe12 As12 O48]'
_cell_volume [1000.5886]
_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
[
Fe Fe0 8 0.2500 0.1360 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
As As2 8 0.2500 0.0733 0.7500 1
As As3 4 0.0000 0.2500 0.4292 1
O O4 16 0.1358 0.4840 0.2902 1
O O5 16 0.2180 0.1405 0.9559 1
O O6 8 0.0000 0.1441 0.5620 1
O O7 8 0.1283 0.2500 0.2733 1
]
|
2.08610632085918
|
Ricci_MP
|
FeAsO4
|
14.4065
|
14.3787
|
14.3473
|
14.2932
|
mp-777080
|
1
|
990387283604979.6
|
1309356527722717.0
|
1439488235622223.8
|
1429988495351462.8
|
data_[V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4745]
_cell_length_b [5.4966]
_cell_length_c [10.4353]
_cell_angle_alpha [89.2039]
_cell_angle_beta [89.3992]
_cell_angle_gamma [60.4550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [273.1491]
_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 2 0.4310 0.0001 0.2441 1
V V1 1 0.0000 0.0000 0.0000 1
V V2 1 0.0000 0.0000 0.5000 1
O O3 2 0.1691 0.0669 0.3520 1
O O4 2 0.3077 0.9335 0.1053 1
F F5 2 0.1597 0.6416 0.4585 1
F F6 2 0.1655 0.0743 0.8608 1
F F7 2 0.1712 0.6404 0.9583 1
F F8 2 0.3118 0.9250 0.5945 1
F F9 2 0.3164 0.3399 0.7066 1
F F10 2 0.3694 0.3420 0.2112 1
]
|
1.8398977196939
|
Ricci_MP
|
VOF3
|
14.9958
|
15.1171
|
15.1582
|
15.1553
|
mp-27519
|
1
|
415131866281371.1
|
827291460249515.4
|
1112578557967480.4
|
1282380116917188.2
|
data_[Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [10.0950]
_cell_length_b [10.0950]
_cell_length_c [5.5522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [SeO3]
_chemical_formula_sum '[Se8 O24]'
_cell_volume [565.8164]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Se Se0 8 0.0109 0.2212 0.9392 1
O O1 8 0.0528 0.6645 0.1046 1
O O2 8 0.0945 0.2403 0.6941 1
O O3 8 0.1014 0.1172 0.1541 1
]
|
2.4312010909717
|
Ricci_MP
|
SeO3
|
14.6182
|
14.9177
|
15.0463
|
15.108
|
mp-34730
|
0
|
724280027348041.8
|
790994554863717.9
|
855794613103889.4
|
934151933626761.6
|
data_[Zn6Fe12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0553]
_cell_length_b [6.0553]
_cell_length_c [14.7974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn(FeO2)2]
_chemical_formula_sum '[Zn6 Fe12 O24]'
_cell_volume [469.8833]
_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
[
Zn Zn0 3 0.0000 0.0000 0.3744 1
Zn Zn1 3 0.0000 0.0000 0.9969 1
Fe Fe2 9 0.0052 0.5026 0.8761 1
Fe Fe3 3 0.0000 0.0000 0.7536 1
O O4 9 0.0149 0.5075 0.1306 1
O O5 9 0.1780 0.3559 0.9508 1
O O6 3 0.0000 0.0000 0.1336 1
O O7 3 0.0000 0.0000 0.6193 1
]
|
1.60989349761725
|
Ricci_MP
|
Zn(FeO2)2
|
14.8599
|
14.8982
|
14.9324
|
14.9704
|
mp-566892
|
1
|
427061327762070.7
|
467189710729793.0
|
426593935559303.5
|
351108701785072.2
|
data_[K2Mo2P2Cl2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.5538]
_cell_length_b [6.5538]
_cell_length_c [7.4301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KMoPClO5]
_chemical_formula_sum '[K2 Mo2 P2 Cl2 O10]'
_cell_volume [319.1420]
_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 0.0000 0.0000 0.5000 1
Mo Mo1 2 0.0000 0.5000 0.9047 1
P P2 2 0.0000 0.0000 0.0000 1
Cl Cl3 2 0.0000 0.5000 0.5550 1
O O4 8 0.0000 0.1863 0.8716 1
O O5 2 0.0000 0.5000 0.1338 1
]
|
2.01319341780631
|
Ricci_MP
|
KMoPClO5
|
14.6305
|
14.6695
|
14.63
|
14.5454
|
mp-673679
|
0
|
93654742751091.69
|
205230597296119.03
|
311816554485451.2
|
409793662175477.06
|
data_[Li24Mn8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [11.5373]
_cell_length_b [11.5947]
_cell_length_c [5.7787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [Li3MnP2]
_chemical_formula_sum '[Li24 Mn8 P16]'
_cell_volume [773.0302]
_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 0.1241 0.2516 0.0050 1
Li Li1 4 0.1249 0.2508 0.5018 1
Li Li2 4 0.3750 0.2474 0.5020 1
Li Li3 4 0.3757 0.2547 0.0048 1
Li Li4 2 0.1245 0.5000 0.5000 1
Li Li5 2 0.1305 0.0000 0.5000 1
Li Li6 2 0.3697 0.0000 0.5000 1
Li Li7 2 0.3747 0.5000 0.0000 1
Mn Mn8 2 0.1193 0.0000 0.0000 1
Mn Mn9 2 0.1250 0.5000 0.0000 1
Mn Mn10 2 0.3750 0.5000 0.5000 1
Mn Mn11 2 0.3811 0.0000 0.0000 1
P P12 4 0.2500 0.1134 0.7835 1
P P13 4 0.2505 0.3860 0.2537 1
P P14 2 0.0000 0.1128 0.2500 1
P P15 2 0.0000 0.3854 0.7500 1
P P16 2 0.5000 0.1132 0.2500 1
P P17 2 0.5000 0.3861 0.7500 1
]
|
0.0
|
Ricci_MP
|
Li3MnP2
|
13.9715
|
14.3122
|
14.4939
|
14.6126
|
mp-21623
|
1
|
47319556590257.16
|
66547314306369.84
|
91984374956331.31
|
149220353385442.62
|
data_[Th4Fe20P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9103]
_cell_length_b [3.7263]
_cell_length_c [10.4168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ThFe5P3]
_chemical_formula_sum '[Th4 Fe20 P12]'
_cell_volume [462.3135]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.2033 0.2500 0.9192 1
Fe Fe1 4 0.0108 0.7500 0.9035 1
Fe Fe2 4 0.0114 0.7500 0.2943 1
Fe Fe3 4 0.0667 0.7500 0.5342 1
Fe Fe4 4 0.1741 0.2500 0.2220 1
Fe Fe5 4 0.1995 0.2500 0.6208 1
P P6 4 0.1036 0.7500 0.1075 1
P P7 4 0.1095 0.2500 0.4226 1
P P8 4 0.1310 0.7500 0.7256 1
]
|
0.0
|
Ricci_MP
|
ThFe5P3
|
13.675
|
13.8231
|
13.9637
|
14.1738
|
mp-88
|
0
|
171082383125409.9
|
354790139309154.56
|
478296603681422.3
|
592993986842368.9
|
data_[Dy2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6267]
_cell_length_b [3.6267]
_cell_length_c [5.6164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Dy]
_chemical_formula_sum '[Dy2]'
_cell_volume [63.9751]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Dy
|
14.2332
|
14.55
|
14.6797
|
14.7731
|
mp-38972
|
1
|
98364951809528.62
|
292650885388736.94
|
609222608241276.0
|
1161156266731532.8
|
data_[Ba9Re6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7777]
_cell_length_b [5.7777]
_cell_length_c [21.0951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba3Re2O9]
_chemical_formula_sum '[Ba9 Re6 O27]'
_cell_volume [609.8554]
_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
[
Ba Ba0 6 0.0000 0.0000 0.2112 1
Ba Ba1 3 0.0000 0.0000 0.0000 1
Re Re2 6 0.0000 0.0000 0.3913 1
O O3 18 0.0174 0.5087 0.2293 1
O O4 9 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ba3Re2O9
|
13.9928
|
14.4663
|
14.7848
|
15.0649
|
mp-761557
|
0
|
23310582293867.65
|
6362976277036.774
|
57523833379789.125
|
185241043333821.9
|
data_[Co10Sb2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [5.0090]
_cell_length_b [8.6775]
_cell_length_c [9.6189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Co5SbO12]
_chemical_formula_sum '[Co10 Sb2 O24]'
_cell_volume [418.0965]
_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
[
Co Co0 4 0.0000 0.1666 0.5000 1
Co Co1 4 0.0000 0.3333 0.0000 1
Co Co2 2 0.0000 0.5000 0.5000 1
Sb Sb3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1669 0.6664 0.5946 1
O O5 8 0.1747 0.1750 0.8983 1
O O6 4 0.1497 0.5000 0.8982 1
O O7 4 0.1661 0.0000 0.5951 1
]
|
0.0
|
Ricci_MP
|
Co5SbO12
|
13.3676
|
12.8037
|
13.7598
|
14.2677
|
mp-540440
|
0
|
595250866188220.4
|
738696838504757.4
|
644351521916591.5
|
440683946913218.3
|
data_[Fe4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7991]
_cell_length_b [8.4367]
_cell_length_c [9.1688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [FeP2O7]
_chemical_formula_sum '[Fe4 P8 O28]'
_cell_volume [514.1818]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.4838 0.1742 0.5074 1
P P1 4 0.2105 0.0131 0.2012 1
P P2 4 0.2928 0.4835 0.2953 1
O O3 4 0.0073 0.0221 0.7541 1
O O4 4 0.1405 0.4798 0.1472 1
O O5 4 0.1740 0.1593 0.1010 1
O O6 4 0.2598 0.1351 0.6183 1
O O7 4 0.2629 0.3663 0.8828 1
O O8 4 0.2943 0.3403 0.3986 1
O O9 4 0.3700 0.0317 0.3454 1
]
|
0.47040319278782
|
Ricci_MP
|
FeP2O7
|
14.7747
|
14.8685
|
14.8091
|
14.6441
|
mp-616476
|
0
|
50203981957789.91
|
29100268988846.8
|
6772985984392.223
|
1775388597893.1863
|
data_[Fe8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.7323]
_cell_length_b [6.7323]
_cell_length_c [5.3671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [FeS]
_chemical_formula_sum '[Fe8 S8]'
_cell_volume [210.6634]
_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
[
Fe Fe0 6 0.0589 0.5294 0.0008 1
Fe Fe1 2 0.0000 0.0000 0.4620 1
S S2 6 0.1655 0.3311 0.7390 1
S S3 2 0.3333 0.6667 0.2977 1
]
|
0.0
|
Ricci_MP
|
FeS
|
13.7007
|
13.4639
|
12.8308
|
12.2493
|
mp-19745
|
0
|
482760703829372.25
|
579668943972996.6
|
636799350548805.2
|
726053512271059.9
|
data_[Gd3In3Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
In 1.7800 1.5500 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.5495]
_cell_length_b [7.5495]
_cell_length_c [4.0163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [GdInIr]
_chemical_formula_sum '[Gd3 In3 Ir3]'
_cell_volume [198.2387]
_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
[
Gd Gd0 3 0.0000 0.5926 0.0000 1
In In1 3 0.0000 0.2548 0.5000 1
Ir Ir2 2 0.3333 0.6667 0.5000 1
Ir Ir3 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
GdInIr
|
14.6837
|
14.7632
|
14.804
|
14.861
|
mp-722271
|
0
|
18526458925193.62
|
11494283918418.174
|
8322623681263.0
|
5997979605189.239
|
data_[H28Ru2S4N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3151]
_cell_length_b [7.0918]
_cell_length_c [11.7669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14RuS2(N2O3)2]
_chemical_formula_sum '[H28 Ru2 S4 N8 O12]'
_cell_volume [479.8815]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0869 0.6970 0.8815 1
H H1 4 0.1837 0.6072 0.3442 1
H H2 4 0.2230 0.0390 0.5882 1
H H3 4 0.2940 0.6170 0.7301 1
H H4 4 0.3162 0.1120 0.2298 1
H H5 4 0.3390 0.7171 0.4774 1
H H6 4 0.4545 0.5234 0.6669 1
Ru Ru7 2 0.0000 0.0000 0.0000 1
S S8 4 0.1394 0.2438 0.4368 1
N N9 4 0.1732 0.6797 0.4173 1
N N10 4 0.3012 0.5063 0.6763 1
O O11 4 0.0439 0.6008 0.1359 1
O O12 4 0.2932 0.2139 0.8724 1
O O13 4 0.3187 0.1213 0.5584 1
]
|
2.4352011643991203
|
Ricci_MP
|
H14RuS2(N2O3)2
|
13.2678
|
13.0605
|
12.9203
|
12.778
|
mp-600028
|
0
|
326831996914215.2
|
352093658945941.06
|
349294290685776.8
|
334755132532960.8
|
data_[Si48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [13.6425]
_cell_length_b [13.6425]
_cell_length_c [13.6425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si48 O96]'
_cell_volume [2539.1312]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 48 0.0886 0.1250 0.8386 1
O O1 96 0.0291 0.3830 0.8567 1
]
|
5.58629326550664
|
Ricci_MP
|
SiO2
|
14.5143
|
14.5467
|
14.5432
|
14.5247
|
mp-600023
|
1
|
331486669783947.6
|
725519215832146.4
|
1129874509744957.2
|
1653170046316923.8
|
data_[Si40O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.6958]
_cell_length_b [13.6958]
_cell_length_c [13.6958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si40 O80]'
_cell_volume [2569.0147]
_cell_formula_units_Z [40]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 32 0.1142 0.1142 0.1142 1
Si Si1 8 0.2500 0.2500 0.2500 1
O O2 48 0.0000 0.1377 0.1377 1
O O3 32 0.1819 0.1819 0.1819 1
]
|
5.488005502576731
|
Ricci_MP
|
SiO2
|
14.5205
|
14.8606
|
15.053
|
15.2183
|
mp-582681
|
0
|
26687242536757.13
|
54087026446950.87
|
87963309083021.55
|
139211331618137.84
|
data_[Cu20Au20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [3.6629]
_cell_length_b [4.0463]
_cell_length_c [40.5045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CuAu]
_chemical_formula_sum '[Cu20 Au20]'
_cell_volume [600.3164]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.2500 0.0251 1
Cu Cu1 4 0.0000 0.2500 0.1248 1
Cu Cu2 4 0.0000 0.2500 0.2269 1
Cu Cu3 4 0.0000 0.2500 0.8251 1
Cu Cu4 4 0.0000 0.2500 0.9255 1
Au Au5 4 0.0000 0.2500 0.3254 1
Au Au6 4 0.0000 0.2500 0.4252 1
Au Au7 4 0.0000 0.2500 0.5246 1
Au Au8 4 0.0000 0.2500 0.6241 1
Au Au9 4 0.0000 0.2500 0.7233 1
]
|
0.0
|
Ricci_MP
|
CuAu
|
13.4263
|
13.7331
|
13.9443
|
14.1437
|
mp-756541
|
0
|
561842674183204.0
|
223965439045760.8
|
72020775264560.95
|
7843733778498.655
|
data_[K12Y2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.3953]
_cell_length_b [9.3953]
_cell_length_c [6.7147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6YO4]
_chemical_formula_sum '[K12 Y2 O8]'
_cell_volume [513.3020]
_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 6 0.0838 0.5419 0.3137 1
K K1 6 0.1322 0.2644 0.9951 1
Y Y2 2 0.3333 0.6667 0.7308 1
O O3 6 0.2094 0.4189 0.6117 1
O O4 2 0.3333 0.6667 0.0537 1
]
|
0.04590560457182
|
Ricci_MP
|
K6YO4
|
14.7496
|
14.3502
|
13.8575
|
12.8945
|
mp-18104
|
0
|
1139050920745250.0
|
1103151147646892.0
|
1002485869113150.8
|
849903998798417.6
|
data_[Na16Si16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.8407]
_cell_length_b [12.9162]
_cell_length_c [10.5395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2Si2S5]
_chemical_formula_sum '[Na16 Si16 S40]'
_cell_volume [1747.9976]
_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 0.1506 0.0000 0.0000 1
Na Na1 8 0.1616 0.2587 0.2500 1
Si Si2 8 0.0000 0.2532 0.5855 1
Si Si3 8 0.1350 0.4455 0.7500 1
S S4 16 0.1396 0.3477 0.5830 1
S S5 8 0.0000 0.1608 0.0756 1
S S6 8 0.2338 0.0374 0.7500 1
S S7 4 0.0000 0.1547 0.7500 1
S S8 4 0.0000 0.4564 0.2500 1
]
|
3.53180632826519
|
Ricci_MP
|
Na2Si2S5
|
15.0565
|
15.0426
|
15.0011
|
14.9294
|
mp-625145
|
1
|
248550158372978.25
|
608213486872363.6
|
1016209335761169.6
|
1624508999530367.8
|
data_[H28Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.7701]
_cell_length_b [10.6580]
_cell_length_c [6.5245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H7ClO3]
_chemical_formula_sum '[H28 Cl4 O12]'
_cell_volume [445.7973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1236 0.4189 0.4210 1
H H1 4 0.2545 0.2966 0.3055 1
H H2 4 0.2627 0.0595 0.7711 1
H H3 4 0.3088 0.1415 0.2639 1
H H4 4 0.3494 0.2638 0.1328 1
H H5 4 0.3677 0.4180 0.5900 1
H H6 4 0.4368 0.0019 0.0396 1
Cl Cl7 4 0.0212 0.1621 0.5412 1
O O8 4 0.2473 0.4042 0.4186 1
O O9 4 0.2560 0.2277 0.1845 1
O O10 4 0.3862 0.0011 0.3641 1
]
|
4.16939626348885
|
Ricci_MP
|
H7ClO3
|
14.3954
|
14.7841
|
15.007
|
15.2107
|
mp-646586
|
1
|
42773726539417.48
|
49845485300048.1
|
65093221134501.97
|
82639103946044.2
|
data_[Sm24In4Co8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5099]
_cell_length_b [9.9467]
_cell_length_c [10.1483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sm6InCo2]
_chemical_formula_sum '[Sm24 In4 Co8]'
_cell_volume [959.9597]
_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
[
Sm Sm0 8 0.0000 0.2922 0.2679 1
Sm Sm1 8 0.1883 0.0000 0.3209 1
Sm Sm2 8 0.2128 0.1846 0.0000 1
In In3 2 0.0000 0.5000 0.0000 1
In In4 2 0.0000 0.5000 0.5000 1
Co Co5 4 0.0000 0.0000 0.1100 1
Co Co6 4 0.0000 0.1463 0.5000 1
]
|
0.0
|
Ricci_MP
|
Sm6InCo2
|
13.6312
|
13.6976
|
13.8135
|
13.9172
|
mp-767228
|
0
|
81650526579189.19
|
57270334010245.22
|
43163944862809.04
|
31417422269153.72
|
data_[Li2Fe4P4O16]
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 [C2]
_cell_length_a [6.9139]
_cell_length_b [7.7009]
_cell_length_c [6.9507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiFe2(PO4)2]
_chemical_formula_sum '[Li2 Fe4 P4 O16]'
_cell_volume [369.9330]
_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 0.5010 0.0000 1
Fe Fe1 2 0.0000 0.5163 0.5000 1
Fe Fe2 2 0.0000 0.9930 0.0000 1
P P3 4 0.2429 0.2487 0.7527 1
O O4 4 0.0603 0.1356 0.7913 1
O O5 4 0.0727 0.6340 0.2447 1
O O6 4 0.2169 0.3490 0.5655 1
O O7 4 0.2389 0.8776 0.0691 1
]
|
1.6062063551042205
|
Ricci_MP
|
LiFe2(PO4)2
|
13.912
|
13.7579
|
13.6351
|
13.4972
|
mp-734836
|
0
|
484735460989601.06
|
557655973615433.94
|
578747949126353.5
|
530353045869462.3
|
data_[Zn4H48C24S8N40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.4708]
_cell_length_b [4.7568]
_cell_length_c [18.7369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH12C6S2(N5O)2]
_chemical_formula_sum '[Zn4 H48 C24 S8 N40 O8]'
_cell_volume [1597.5976]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.3334 0.2500 1
H H1 8 0.0433 0.4585 0.4647 1
H H2 8 0.1192 0.2759 0.4588 1
H H3 8 0.1537 0.8585 0.6251 1
H H4 8 0.1773 0.2983 0.2628 1
H H5 8 0.1804 0.0613 0.0484 1
H H6 8 0.2342 0.4674 0.2390 1
C C7 8 0.0402 0.0591 0.6364 1
C C8 8 0.0936 0.1741 0.5508 1
C C9 8 0.1314 0.2695 0.8527 1
S S10 8 0.1960 0.0504 0.9020 1
N N11 8 0.0328 0.0871 0.1837 1
N N12 8 0.0442 0.2259 0.5839 1
N N13 8 0.0848 0.4332 0.8167 1
N N14 8 0.0896 0.3355 0.4907 1
N N15 8 0.1453 0.9731 0.5760 1
O O16 8 0.2060 0.7120 0.7301 1
]
|
3.78889948297447
|
Ricci_MP
|
ZnH12C6S2(N5O)2
|
14.6855
|
14.7464
|
14.7625
|
14.7246
|
mp-541996
|
1
|
588163042186266.8
|
914876348789254.8
|
1150592924676038.2
|
1394466907919204.8
|
data_[Pr8Si4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
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 [10.0181]
_cell_length_b [6.5255]
_cell_length_c [8.8359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2SiTeO4]
_chemical_formula_sum '[Pr8 Si4 Te4 O16]'
_cell_volume [575.6048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1526 0.1953 0.1654 1
Pr Pr1 4 0.3949 0.6521 0.3060 1
Si Si2 4 0.3738 0.1903 0.4435 1
Te Te3 4 0.0939 0.7129 0.1158 1
O O4 4 0.2510 0.1413 0.9098 1
O O5 4 0.3444 0.0103 0.3172 1
O O6 4 0.3739 0.1333 0.6239 1
O O7 4 0.4829 0.6935 0.5784 1
]
|
1.7630935887490502
|
Ricci_MP
|
Pr2SiTeO4
|
14.7695
|
14.9614
|
15.0609
|
15.1444
|
mp-117
|
1
|
372058082308378.06
|
957087356506897.6
|
1443304306992743.8
|
1984878190609343.2
|
data_[Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.6463]
_cell_length_b [6.6463]
_cell_length_c [6.6463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sn]
_chemical_formula_sum '[Sn8]'
_cell_volume [293.5848]
_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
[
Sn Sn0 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sn
|
14.5706
|
14.981
|
15.1594
|
15.2977
|
mp-4809
|
1
|
106752234238077.23
|
279094580168885.7
|
537248051625645.7
|
1077964029516760.4
|
data_[Ga4Hg2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.6482]
_cell_length_b [5.6482]
_cell_length_c [10.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ga2HgS4]
_chemical_formula_sum '[Ga4 Hg2 S8]'
_cell_volume [331.9286]
_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
[
Ga Ga0 2 0.0000 0.0000 0.5000 1
Ga Ga1 2 0.0000 0.5000 0.7500 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
S S3 8 0.2265 0.2307 0.6365 1
]
|
1.56929411289813
|
Ricci_MP
|
Ga2HgS4
|
14.0284
|
14.4458
|
14.7302
|
15.0326
|
mp-2778
|
0
|
99937777321410.2
|
453224517464729.7
|
896998751163154.6
|
1781861255668111.0
|
data_[Ho1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6282]
_cell_length_b [3.6282]
_cell_length_c [3.6282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoAg]
_chemical_formula_sum '[Ho1 Ag1]'
_cell_volume [47.7597]
_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
[
Ho Ho0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
HoAg
|
13.9997
|
14.6563
|
14.9528
|
15.2509
|
mp-972156
|
0
|
532452076385046.8
|
1192452218748222.8
|
1561019546979349.0
|
1218825659338112.2
|
data_[Tb1Y3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0534]
_cell_length_b [5.0534]
_cell_length_c [5.0534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbY3]
_chemical_formula_sum '[Tb1 Y3]'
_cell_volume [129.0451]
_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
Y Y1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TbY3
|
14.7263
|
15.0764
|
15.1934
|
15.0859
|
mp-29075
|
1
|
451111232962770.7
|
365892003325740.7
|
300713282883724.7
|
231900159981819.72
|
data_[Ga18Bi30Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.0899]
_cell_length_b [12.0899]
_cell_length_c [30.9045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ga3Bi5Cl12]
_chemical_formula_sum '[Ga18 Bi30 Cl72]'
_cell_volume [3912.0045]
_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
[
Ga Ga0 18 0.0000 0.4790 0.7500 1
Bi Bi1 18 0.0000 0.1569 0.2500 1
Bi Bi2 12 0.0000 0.0000 0.1721 1
Cl Cl3 36 0.0058 0.4177 0.1923 1
Cl Cl4 36 0.0481 0.2145 0.4072 1
]
|
1.80189702213341
|
Ricci_MP
|
Ga3Bi5Cl12
|
14.6543
|
14.5634
|
14.4782
|
14.3653
|
mp-557969
|
1
|
59767610969265.21
|
35884585824942.04
|
24971512749289.05
|
17068440501989.78
|
data_[Li4La8S8O32F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
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 [C2/c]
_cell_length_a [15.8352]
_cell_length_b [7.0216]
_cell_length_c [8.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiLa2S2O8F3]
_chemical_formula_sum '[Li4 La8 S8 O32 F12]'
_cell_volume [827.5547]
_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 0.4070 0.7500 1
La La1 8 0.1200 0.0934 0.4657 1
S S2 8 0.1736 0.4155 0.1553 1
O O3 8 0.1171 0.4070 0.6198 1
O O4 8 0.1205 0.2755 0.0110 1
O O5 8 0.1926 0.3410 0.3373 1
O O6 8 0.2305 0.0489 0.8299 1
F F7 8 0.0474 0.0418 0.6643 1
F F8 4 0.0000 0.3063 0.2500 1
]
|
4.589199887989
|
Ricci_MP
|
LiLa2S2O8F3
|
13.7765
|
13.5549
|
13.3974
|
13.2322
|
mp-17177
|
0
|
1123957560447648.0
|
1029912073893445.4
|
896330287576554.0
|
750268969635587.8
|
data_[Nb8Zn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.4122]
_cell_length_b [5.8506]
_cell_length_c [5.0906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Nb2ZnO6]
_chemical_formula_sum '[Nb8 Zn4 O24]'
_cell_volume [429.2325]
_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 8 0.1602 0.1829 0.7465 1
Zn Zn1 4 0.0000 0.3289 0.2500 1
O O2 8 0.0791 0.3815 0.5869 1
O O3 8 0.0963 0.1052 0.0715 1
O O4 8 0.2448 0.1249 0.4180 1
]
|
3.2709035798155104
|
Ricci_MP
|
Nb2ZnO6
|
15.0507
|
15.0128
|
14.9525
|
14.8752
|
mp-758886
|
1
|
83585785019817.75
|
71365030652188.39
|
40493714423064.336
|
13730654612603.734
|
data_[Li12Cu12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [10.8109]
_cell_length_b [10.8109]
_cell_length_c [11.1639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [LiCuPO4]
_chemical_formula_sum '[Li12 Cu12 P12 O48]'
_cell_volume [1129.9765]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.5000 0.0143 1
Li Li1 3 0.0000 0.0000 0.1667 1
Li Li2 3 0.0000 0.5000 0.3333 1
Cu Cu3 6 0.0000 0.2348 0.3333 1
Cu Cu4 6 0.2467 0.4934 0.0000 1
P P5 6 0.0000 0.2592 0.8333 1
P P6 6 0.2501 0.5003 0.5000 1
O O7 12 0.0496 0.3678 0.9372 1
O O8 12 0.1055 0.2237 0.2035 1
O O9 12 0.1216 0.4164 0.4158 1
O O10 12 0.1976 0.5868 0.5746 1
]
|
0.0
|
Ricci_MP
|
LiCuPO4
|
13.9221
|
13.8535
|
13.6074
|
13.1377
|
mp-849570
|
1
|
65799699912413.22
|
71500501642083.78
|
79146129535638.89
|
88316512358178.19
|
data_[Li8V12Sb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.6176]
_cell_length_b [8.6176]
_cell_length_c [8.6176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2V3SbO8]
_chemical_formula_sum '[Li8 V12 Sb4 O32]'
_cell_volume [639.9631]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0034 0.0034 0.0034 1
V V1 12 0.1179 0.1321 0.6250 1
Sb Sb2 4 0.1250 0.8750 0.3750 1
O O3 24 0.1074 0.1099 0.3818 1
O O4 8 0.1158 0.6158 0.8842 1
]
|
2.0776980032464403
|
Ricci_MP
|
Li2V3SbO8
|
13.8182
|
13.8543
|
13.8984
|
13.946
|
mp-565886
|
0
|
215677231362908.0
|
199830149035029.6
|
173437291503772.66
|
146140195460027.34
|
data_[Sm2Mn2Se4Cl2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0959]
_cell_length_b [7.3664]
_cell_length_c [8.1673]
_cell_angle_alpha [86.6621]
_cell_angle_beta [71.6960]
_cell_angle_gamma [64.3543]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmMnSe2ClO6]
_chemical_formula_sum '[Sm2 Mn2 Se4 Cl2 O12]'
_cell_volume [363.8807]
_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
[
Sm Sm0 2 0.1796 0.1699 0.4674 1
Mn Mn1 2 0.1986 0.0962 0.9775 1
Se Se2 2 0.1761 0.5250 0.1824 1
Se Se3 2 0.2977 0.7408 0.6821 1
Cl Cl4 2 0.4338 0.8550 0.1670 1
O O5 2 0.0869 0.2755 0.7745 1
O O6 2 0.0934 0.8945 0.5970 1
O O7 2 0.1235 0.3145 0.1862 1
O O8 2 0.1734 0.8300 0.8990 1
O O9 2 0.1828 0.5224 0.3925 1
O O10 2 0.4493 0.8783 0.6124 1
]
|
3.56459604581649
|
Ricci_MP
|
SmMnSe2ClO6
|
14.3338
|
14.3007
|
14.2391
|
14.1648
|
mp-770627
|
0
|
942127781592181.2
|
1349336128665417.8
|
1287873484352001.8
|
986362413241530.0
|
data_[Li8Mn4Fe4O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0386]
_cell_length_b [6.0924]
_cell_length_c [8.2775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2MnFeO4]
_chemical_formula_sum '[Li8 Mn4 Fe4 O16]'
_cell_volume [304.5252]
_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
Li Li1 4 0.2500 0.2500 0.2500 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Fe Fe3 4 0.2500 0.2500 0.7500 1
O O4 8 0.0000 0.0144 0.7643 1
O O5 8 0.2452 0.2500 0.9923 1
]
|
0.18920075197858
|
Ricci_MP
|
Li2MnFeO4
|
14.9741
|
15.1301
|
15.1099
|
14.994
|
mp-778604
|
1
|
874319326198864.6
|
1231352742583591.2
|
1355488601887046.0
|
1386323853084080.2
|
data_[Li48Bi16O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1]
_cell_length_a [13.9655]
_cell_length_b [13.9655]
_cell_length_c [7.5585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [80]
_chemical_formula_structural [Li3BiO3]
_chemical_formula_sum '[Li48 Bi16 O48]'
_cell_volume [1474.1878]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0032 0.7802 0.1596 1
Li Li1 8 0.0326 0.5910 0.9203 1
Li Li2 8 0.0405 0.5758 0.2139 1
Li Li3 8 0.0430 0.0776 0.3078 1
Li Li4 8 0.1367 0.7642 0.9452 1
Li Li5 8 0.1397 0.2719 0.2976 1
Bi Bi6 8 0.0942 0.7222 0.4813 1
Bi Bi7 8 0.0946 0.2152 0.7752 1
O O8 8 0.0341 0.0798 0.7947 1
O O9 8 0.0381 0.2079 0.4158 1
O O10 8 0.0423 0.7096 0.7872 1
O O11 8 0.0480 0.5810 0.4664 1
O O12 8 0.1137 0.7008 0.1749 1
O O13 8 0.1217 0.2236 0.0598 1
]
|
2.84259639785911
|
Ricci_MP
|
Li3BiO3
|
14.9417
|
15.0904
|
15.1321
|
15.1419
|
mp-5214
|
1
|
1024803546921363.0
|
1084350122819320.0
|
944030086468345.6
|
754805139304780.0
|
data_[Ti8Te24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.2261]
_cell_length_b [11.2261]
_cell_length_c [11.2261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [TiTe3O8]
_chemical_formula_sum '[Ti8 Te24 O64]'
_cell_volume [1414.7698]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.2500 0.2500 0.2500 1
Te Te1 24 0.0000 0.2500 0.0460 1
O O2 48 0.1160 0.1883 0.6538 1
O O3 16 0.0782 0.0782 0.0782 1
]
|
2.72790041488921
|
Ricci_MP
|
TiTe3O8
|
15.0106
|
15.0352
|
14.975
|
14.8778
|
mp-35404
|
0
|
2132059597472599.2
|
3194862260215072.0
|
3911384954029476.0
|
4603239901137107.0
|
data_[Na2Ce1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2703]
_cell_length_b [4.2703]
_cell_length_c [4.6886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Na2CeO3]
_chemical_formula_sum '[Na2 Ce1 O3]'
_cell_volume [85.5000]
_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 0.0000 0.5000 0.5000 1
Ce Ce1 1 0.0000 0.0000 0.0000 1
O O2 2 0.0000 0.5000 0.0000 1
O O3 1 0.0000 0.0000 0.5000 1
]
|
2.11009315573177
|
Ricci_MP
|
Na2CeO3
|
15.3288
|
15.5045
|
15.5923
|
15.6631
|
mp-676693
|
0
|
606936463628732.9
|
603338279792619.4
|
530740728562751.7
|
433099776695878.3
|
data_[K4C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5453]
_cell_length_b [5.7336]
_cell_length_c [6.8291]
_cell_angle_alpha [78.5973]
_cell_angle_beta [80.4907]
_cell_angle_gamma [73.2852]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCN]
_chemical_formula_sum '[K4 C4 N4]'
_cell_volume [202.4901]
_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 1 0.2405 0.5217 0.7597 1
K K1 1 0.3104 0.1348 0.3000 1
K K2 1 0.6562 0.8689 0.7263 1
K K3 1 0.7245 0.4901 0.2503 1
C C4 1 0.0268 0.9161 0.0836 1
C C5 1 0.7796 0.2915 0.8296 1
C C6 1 0.8913 0.9103 0.2944 1
C C7 1 0.9922 0.0748 0.9051 1
N N8 1 0.0961 0.7229 0.3493 1
N N9 1 0.1335 0.0745 0.7141 1
N N10 1 0.2335 0.7137 0.1429 1
N N11 1 0.9155 0.2807 0.6447 1
]
|
1.2368934533563
|
Ricci_MP
|
KCN
|
14.7831
|
14.7806
|
14.7249
|
14.6366
|
mp-2605
|
0
|
1369795293521199.8
|
2068755882439127.2
|
2618580560134128.5
|
3245720542940166.5
|
data_[Ca4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8393]
_cell_length_b [4.8393]
_cell_length_c [4.8393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaO]
_chemical_formula_sum '[Ca4 O4]'
_cell_volume [113.3283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
]
|
3.6447063599003298
|
Ricci_MP
|
CaO
|
15.1367
|
15.3157
|
15.4181
|
15.5113
|
mp-738635
|
1
|
335714217736682.0
|
563800273273152.9
|
575139426240993.0
|
510449445740502.8
|
data_[Na8Zn8P16H8Cl8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.0198]
_cell_length_b [8.0198]
_cell_length_c [22.6064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [NaZnP2HClO7]
_chemical_formula_sum '[Na8 Zn8 P16 H8 Cl8 O56]'
_cell_volume [1453.9820]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1452 0.8548 0.7500 1
Na Na1 4 0.1506 0.8494 0.2500 1
Zn Zn2 8 0.0013 0.5087 0.6297 1
P P3 8 0.1255 0.1368 0.8911 1
P P4 8 0.1259 0.1402 0.6070 1
H H5 8 0.1615 0.7143 0.0302 1
Cl Cl6 8 0.1846 0.7831 0.5105 1
O O7 8 0.0082 0.9881 0.0798 1
O O8 8 0.0749 0.3127 0.5833 1
O O9 8 0.0804 0.2967 0.0853 1
O O10 8 0.0882 0.3073 0.9198 1
O O11 8 0.0998 0.2992 0.4182 1
O O12 8 0.1024 0.1289 0.8243 1
O O13 8 0.1096 0.1147 0.6753 1
]
|
0.0
|
Ricci_MP
|
NaZnP2HClO7
|
14.526
|
14.7511
|
14.7598
|
14.708
|
mp-776666
|
0
|
91464168434326.69
|
7548049057185.465
|
2217088799714.101
|
9023480926824.506
|
data_[Cr3Fe9Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6677]
_cell_length_b [8.6677]
_cell_length_c [21.7830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CrFe3Sn2(PO4)6]
_chemical_formula_sum '[Cr3 Fe9 Sn6 P18 O72]'
_cell_volume [1417.2926]
_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
[
Cr Cr0 3 0.0000 0.0000 0.1449 1
Fe Fe1 3 0.0000 0.0000 0.3518 1
Fe Fe2 3 0.0000 0.0000 0.6494 1
Fe Fe3 3 0.0000 0.0000 0.8514 1
Sn Sn4 3 0.0000 0.0000 0.5008 1
Sn Sn5 3 0.0000 0.0000 0.9970 1
P P6 9 0.0001 0.7083 0.7511 1
P P7 9 0.0015 0.2886 0.2493 1
O O8 9 0.0073 0.8060 0.6918 1
O O9 9 0.0078 0.1972 0.1908 1
O O10 9 0.0193 0.8356 0.4199 1
O O11 9 0.0229 0.1877 0.9178 1
O O12 9 0.1379 0.4698 0.9753 1
O O13 9 0.1404 0.6721 0.4761 1
O O14 9 0.1688 0.6859 0.7495 1
O O15 9 0.1703 0.4818 0.2468 1
]
|
0.04099394978509
|
Ricci_MP
|
CrFe3Sn2(PO4)6
|
13.9613
|
12.8778
|
12.3458
|
12.9554
|
mp-556065
|
1
|
94557182827307.44
|
70095704323179.84
|
54779631194757.336
|
40910325662663.16
|
data_[Li4Mo2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7960]
_cell_length_b [4.7960]
_cell_length_c [9.3373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li2MoF6]
_chemical_formula_sum '[Li4 Mo2 F12]'
_cell_volume [214.7768]
_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 0.3349 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
F F2 8 0.1992 0.8008 0.1599 1
F F3 4 0.2066 0.7934 0.5000 1
]
|
2.27400092641248
|
Ricci_MP
|
Li2MoF6
|
13.9757
|
13.8457
|
13.7386
|
13.6118
|
mp-31284
|
1
|
393619400578338.3
|
675465114966611.5
|
1051479241776091.6
|
1538014492516385.2
|
data_[Na2Sn10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [6.4130]
_cell_length_b [6.4130]
_cell_length_c [8.9879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [NaSn5]
_chemical_formula_sum '[Na2 Sn10]'
_cell_volume [369.6470]
_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 2 0.0000 0.5000 0.2058 1
Sn Sn1 4 0.1575 0.3425 0.8172 1
Sn Sn2 4 0.2483 0.2517 0.5010 1
Sn Sn3 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NaSn5
|
14.5951
|
14.8296
|
15.0218
|
15.187
|
mp-29807
|
0
|
146770719022633.38
|
220727467778164.38
|
279976373274288.84
|
389476078428435.8
|
data_[Hf54P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5438]
_cell_length_b [18.6447]
_cell_length_c [23.0760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf27P16]
_chemical_formula_sum '[Hf54 P32]'
_cell_volume [1524.7068]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.0000 0.1314 0.3914 1
Hf Hf1 8 0.0000 0.1333 0.1826 1
Hf Hf2 8 0.0000 0.2457 0.0712 1
Hf Hf3 8 0.0000 0.3141 0.2154 1
Hf Hf4 8 0.0000 0.4070 0.4200 1
Hf Hf5 4 0.0000 0.4162 0.0000 1
Hf Hf6 4 0.0000 0.5000 0.1467 1
Hf Hf7 4 0.0000 0.5000 0.2847 1
Hf Hf8 2 0.0000 0.0000 0.0000 1
P P9 8 0.0000 0.0757 0.2855 1
P P10 8 0.0000 0.2685 0.3432 1
P P11 4 0.0000 0.0000 0.1247 1
P P12 4 0.0000 0.0000 0.4399 1
P P13 4 0.0000 0.1385 0.0000 1
P P14 4 0.0000 0.1913 0.5000 1
]
|
0.0
|
Ricci_MP
|
Hf27P16
|
14.1666
|
14.3439
|
14.4471
|
14.5905
|
mp-555866
|
0
|
25321594538092.05
|
19829600516595.453
|
16492123643095.725
|
13104886256558.607
|
data_[K36Be24C36O114]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.3892]
_cell_length_b [14.3892]
_cell_length_c [17.2546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K6Be4C6O19]
_chemical_formula_sum '[K36 Be24 C36 O114]'
_cell_volume [3093.9110]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 18 0.0339 0.5746 0.1073 1
K K1 18 0.0482 0.6024 0.6257 1
Be Be2 18 0.0320 0.9111 0.2821 1
Be Be3 6 0.0000 0.0000 0.1530 1
C C4 18 0.0163 0.1890 0.8534 1
C C5 18 0.0505 0.8512 0.6390 1
O O6 18 0.0304 0.8301 0.2150 1
O O7 18 0.0352 0.2721 0.8917 1
O O8 18 0.0392 0.1907 0.3213 1
O O9 18 0.0442 0.1214 0.8809 1
O O10 18 0.0465 0.1669 0.6481 1
O O11 18 0.0572 0.5962 0.2600 1
O O12 6 0.0000 0.0000 0.2511 1
]
|
4.81090463798835
|
Ricci_MP
|
K6Be4C6O19
|
13.4035
|
13.2973
|
13.2173
|
13.1174
|
mp-762781
|
1
|
77575178235050.02
|
56809293641406.54
|
43686008135073.32
|
32106673909603.496
|
data_[Li4V4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2655]
_cell_length_b [8.9423]
_cell_length_c [9.4958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiVF5]
_chemical_formula_sum '[Li4 V4 F20]'
_cell_volume [380.8465]
_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 0.1696 0.0928 0.7892 1
V V1 4 0.4918 0.6290 0.1242 1
F F2 4 0.1597 0.1999 0.1993 1
F F3 4 0.1881 0.7136 0.1218 1
F F4 4 0.2330 0.5191 0.9074 1
F F5 4 0.4528 0.2184 0.9917 1
F F6 4 0.4745 0.0239 0.7538 1
]
|
2.0682012302793003
|
Ricci_MP
|
LiVF5
|
13.8897
|
13.7544
|
13.6403
|
13.5066
|
mp-12177
|
1
|
822665586669739.0
|
1183641103651411.5
|
1435462934911737.5
|
1700375075928016.2
|
data_[Te4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5128]
_cell_length_b [4.7966]
_cell_length_c [8.1593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Te2O5]
_chemical_formula_sum '[Te4 O10]'
_cell_volume [210.3553]
_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
[
Te Te0 2 0.1297 0.3852 0.3728 1
Te Te1 2 0.2564 0.9917 0.0102 1
O O2 2 0.0351 0.7252 0.0977 1
O O3 2 0.1202 0.0421 0.4879 1
O O4 2 0.1752 0.8005 0.7922 1
O O5 2 0.3274 0.1713 0.2220 1
O O6 2 0.4687 0.2355 0.9071 1
]
|
1.66989459902855
|
Ricci_MP
|
Te2O5
|
14.9152
|
15.0732
|
15.157
|
15.2305
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.