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-640917
|
0
|
3312223827707961.0
|
3992554756434024.0
|
4336682867653861.5
|
4184598044555951.0
|
data_[Si3O6]
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 [P3_221]
_cell_length_a [4.7401]
_cell_length_b [4.7401]
_cell_length_c [6.7595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si3 O6]'
_cell_volume [131.5307]
_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
[
Si Si0 3 0.0000 0.9184 0.3333 1
O O1 6 0.1100 0.4416 0.9228 1
]
|
0.66119581072221
|
Ricci_MP
|
SiO2
|
15.5201
|
15.6013
|
15.6372
|
15.6217
|
mp-542009
|
1
|
181024465561343.9
|
137837202315169.88
|
118810835247454.98
|
104402330677304.58
|
data_[V4P4Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7007]
_cell_length_b [9.9636]
_cell_length_c [8.5760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VPPbO6]
_chemical_formula_sum '[V4 P4 Pb4 O24]'
_cell_volume [486.9949]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.3469 0.0890 0.9112 1
P P1 4 0.3385 0.1090 0.2865 1
Pb Pb2 4 0.1237 0.6852 0.9264 1
O O3 4 0.0901 0.1326 0.8272 1
O O4 4 0.1272 0.0746 0.3882 1
O O5 4 0.2539 0.1586 0.1200 1
O O6 4 0.3214 0.5757 0.4723 1
O O7 4 0.4793 0.5258 0.7728 1
O O8 4 0.4967 0.2200 0.3609 1
]
|
2.25220460794062
|
Ricci_MP
|
VPPbO6
|
14.2577
|
14.1394
|
14.0749
|
14.0187
|
mp-19407
|
1
|
645566455626291.4
|
818099700518511.6
|
849267547389915.6
|
828341302910234.1
|
data_[Mn2W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.8854]
_cell_length_b [5.8534]
_cell_length_c [5.1181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [MnWO4]
_chemical_formula_sum '[Mn2 W2 O8]'
_cell_volume [146.2989]
_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 0.5000 0.3264 0.2500 1
W W1 2 0.0000 0.1720 0.7500 1
O O2 4 0.2099 0.1048 0.4386 1
O O3 4 0.2533 0.3711 0.8930 1
]
|
2.3192942748474503
|
Ricci_MP
|
MnWO4
|
14.8099
|
14.9128
|
14.929
|
14.9182
|
mp-17897
|
0
|
229782897293552.1
|
184553264043818.62
|
164024027624753.47
|
149839829135489.84
|
data_[Rb4Y4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8783]
_cell_length_b [11.1000]
_cell_length_c [8.8224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbYP2O7]
_chemical_formula_sum '[Rb4 Y4 P8 O28]'
_cell_volume [741.8216]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1878 0.6779 0.0661 1
Y Y1 4 0.2352 0.0985 0.2510 1
P P2 4 0.1282 0.1004 0.8149 1
P P3 4 0.4337 0.1355 0.6872 1
O O4 4 0.0051 0.0036 0.7187 1
O O5 4 0.0757 0.2268 0.7467 1
O O6 4 0.1431 0.0930 0.9897 1
O O7 4 0.3239 0.0687 0.7965 1
O O8 4 0.3315 0.1100 0.5165 1
O O9 4 0.3845 0.5758 0.7647 1
O O10 4 0.4478 0.2308 0.2319 1
]
|
5.02210579381774
|
Ricci_MP
|
RbYP2O7
|
14.3613
|
14.2661
|
14.2149
|
14.1756
|
mp-25680
|
1
|
18036947060755.543
|
11094555543608.271
|
8018671365296.16
|
5923718836338.265
|
data_[Rb4Co2H16C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1792]
_cell_length_b [6.4836]
_cell_length_c [12.4399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2CoH8(CO5)2]
_chemical_formula_sum '[Rb4 Co2 H16 C4 O20]'
_cell_volume [523.7290]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2463 0.1540 0.8233 1
Co Co1 2 0.0000 0.0000 0.5000 1
H H2 4 0.1993 0.7016 0.4830 1
H H3 4 0.1997 0.6619 0.8701 1
H H4 4 0.2895 0.1752 0.0842 1
H H5 4 0.4247 0.1197 0.6186 1
C C6 4 0.2489 0.6582 0.6798 1
O O7 4 0.1121 0.7113 0.9104 1
O O8 4 0.1188 0.6899 0.1507 1
O O9 4 0.2860 0.1740 0.5643 1
O O10 4 0.3098 0.5807 0.6032 1
O O11 4 0.3188 0.5819 0.7867 1
]
|
2.90450229614061
|
Ricci_MP
|
Rb2CoH8(CO5)2
|
13.2562
|
13.0451
|
12.9041
|
12.7726
|
mp-17187
|
1
|
276493295002268.28
|
637180062729337.6
|
973798538450007.2
|
1282446898978048.2
|
data_[K6Nd2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5787]
_cell_length_b [5.7444]
_cell_length_c [9.6428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3Nd(PO4)2]
_chemical_formula_sum '[K6 Nd2 P4 O16]'
_cell_volume [419.7367]
_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 0.2036 0.7500 0.5835 1
K K1 2 0.3587 0.2500 0.0913 1
K K2 2 0.4950 0.7500 0.3095 1
Nd Nd3 2 0.0050 0.2500 0.7905 1
P P4 2 0.1923 0.7500 0.9269 1
P P5 2 0.2333 0.2500 0.4133 1
O O6 4 0.1547 0.0286 0.3402 1
O O7 4 0.2460 0.5285 0.8442 1
O O8 2 0.0099 0.2500 0.0484 1
O O9 2 0.1781 0.2500 0.5685 1
O O10 2 0.2835 0.7500 0.0738 1
O O11 2 0.4353 0.2500 0.3995 1
]
|
4.91950527097361
|
Ricci_MP
|
K3Nd(PO4)2
|
14.4417
|
14.8043
|
14.9885
|
15.108
|
mp-972511
|
1
|
649919688891330.1
|
1756206079870266.2
|
2555436209511686.0
|
2860111796994866.0
|
data_[Sm8Ag4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5575]
_cell_length_b [7.5575]
_cell_length_c [7.5575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sm2AgSn]
_chemical_formula_sum '[Sm8 Ag4 Sn4]'
_cell_volume [431.6483]
_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 0.2500 0.2500 0.2500 1
Ag Ag1 4 0.0000 0.0000 0.5000 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sm2AgSn
|
14.8129
|
15.2446
|
15.4075
|
15.4564
|
mp-558982
|
1
|
734341322385219.0
|
1042169276594707.6
|
1135163679594346.2
|
1114457645644495.6
|
data_[Hg8C16O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
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 [15.0434]
_cell_length_b [9.6660]
_cell_length_c [8.5307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgC2O2F3]
_chemical_formula_sum '[Hg8 C16 O16 F24]'
_cell_volume [1035.9152]
_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
[
Hg Hg0 8 0.0980 0.1550 0.3918 1
C C1 8 0.1450 0.3827 0.0116 1
C C2 8 0.2474 0.3906 0.2139 1
O O3 8 0.1785 0.0353 0.7606 1
O O4 8 0.2441 0.3194 0.3382 1
F F5 8 0.0794 0.2768 0.9869 1
F F6 8 0.0888 0.4971 0.4720 1
F F7 8 0.1706 0.3681 0.8822 1
]
|
3.251297777744381
|
Ricci_MP
|
HgC2O2F3
|
14.8659
|
15.0179
|
15.0551
|
15.0471
|
mp-638676
|
0
|
14716544328547.906
|
4696544719702.233
|
3703758408136.956
|
3221715253226.6333
|
data_[Nb4Co8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.2252]
_cell_length_b [5.2252]
_cell_length_c [14.2986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Nb2Co4O9]
_chemical_formula_sum '[Nb4 Co8 O18]'
_cell_volume [338.0851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.1417 1
Co Co1 4 0.3333 0.6667 0.0151 1
Co Co2 4 0.3333 0.6667 0.3051 1
O O3 12 0.0221 0.3447 0.4160 1
O O4 6 0.0000 0.2893 0.7500 1
]
|
0.01779624504444
|
Ricci_MP
|
Nb2Co4O9
|
13.1678
|
12.6718
|
12.5686
|
12.5081
|
mp-764769
|
1
|
32963493388682.64
|
22139459747961.324
|
16790220111325.252
|
12636460168563.809
|
data_[Li16V4F28]
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 [C2/c]
_cell_length_a [12.6715]
_cell_length_b [8.7275]
_cell_length_c [5.5427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4VF7]
_chemical_formula_sum '[Li16 V4 F28]'
_cell_volume [597.9819]
_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 0.1339 0.4396 0.2358 1
Li Li1 8 0.1560 0.0991 0.3348 1
V V2 4 0.0000 0.2290 0.7500 1
F F3 8 0.0923 0.2421 0.0930 1
F F4 8 0.0996 0.0954 0.6441 1
F F5 8 0.1976 0.4181 0.5661 1
F F6 4 0.0000 0.4473 0.7500 1
]
|
2.60460563461955
|
Ricci_MP
|
Li4VF7
|
13.518
|
13.3452
|
13.2251
|
13.1016
|
mp-641565
|
1
|
364325532962432.0
|
563782430194266.6
|
626953489092112.0
|
546771350744340.8
|
data_[Er20Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7797]
_cell_length_b [9.2363]
_cell_length_c [8.0830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er5Sb3]
_chemical_formula_sum '[Er20 Sb12]'
_cell_volume [879.4433]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.0669 0.5577 0.1913 1
Er Er1 4 0.0042 0.7500 0.5251 1
Er Er2 4 0.2092 0.2500 0.8461 1
Er Er3 4 0.2278 0.7500 0.8266 1
Sb Sb4 8 0.1734 0.0094 0.5657 1
Sb Sb5 4 0.0227 0.2500 0.0949 1
]
|
0.0
|
Ricci_MP
|
Er5Sb3
|
14.5615
|
14.7511
|
14.7972
|
14.7378
|
mp-761485
|
0
|
148493081361856.03
|
103664587886295.12
|
78279458098041.62
|
59586780737295.23
|
data_[Li12Mn6Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.3043]
_cell_length_b [7.2274]
_cell_length_c [10.0813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2Mn(SiO3)2]
_chemical_formula_sum '[Li12 Mn6 Si12 O36]'
_cell_volume [750.7903]
_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 4 0.2334 0.2864 0.4518 1
Li Li1 4 0.2377 0.2222 0.0413 1
Li Li2 2 0.0000 0.7615 0.7626 1
Li Li3 2 0.0000 0.7822 0.2439 1
Mn Mn4 2 0.0000 0.2517 0.2467 1
Mn Mn5 2 0.0000 0.5218 0.4801 1
Mn Mn6 2 0.0000 0.9814 0.0119 1
Si Si7 4 0.2248 0.0249 0.7475 1
Si Si8 4 0.2250 0.4743 0.7489 1
Si Si9 2 0.0000 0.5128 0.9687 1
Si Si10 2 0.0000 0.9880 0.5271 1
O O11 4 0.1213 0.5526 0.8628 1
O O12 4 0.1235 0.9494 0.6305 1
O O13 4 0.1364 0.0424 0.1881 1
O O14 4 0.1393 0.4491 0.3091 1
O O15 4 0.1733 0.9425 0.8880 1
O O16 4 0.1790 0.5435 0.6030 1
O O17 4 0.2215 0.2490 0.7560 1
O O18 2 0.0000 0.1965 0.4696 1
O O19 2 0.0000 0.3029 0.0252 1
O O20 2 0.0000 0.6878 0.0685 1
O O21 2 0.0000 0.8120 0.4284 1
]
|
2.6073948014652
|
Ricci_MP
|
Li2Mn(SiO3)2
|
14.1717
|
14.0156
|
13.8936
|
13.7751
|
mp-780144
|
0
|
89106029560990.64
|
60198323558355.1
|
44687239425149.57
|
32090694881715.902
|
data_[Li4Mn1P6H8O22]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0112]
_cell_length_b [7.4934]
_cell_length_c [8.5737]
_cell_angle_alpha [84.9804]
_cell_angle_beta [76.3238]
_cell_angle_gamma [86.0000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4MnP6(H4O11)2]
_chemical_formula_sum '[Li4 Mn1 P6 H8 O22]'
_cell_volume [435.4346]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0650 0.3514 0.5846 1
Li Li1 2 0.3210 0.4413 0.2378 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
P P3 2 0.2220 0.0183 0.3090 1
P P4 2 0.3453 0.7070 0.4938 1
P P5 2 0.4433 0.2141 0.8333 1
H H6 2 0.0169 0.3904 0.8843 1
H H7 2 0.0363 0.5878 0.8136 1
H H8 2 0.2672 0.7495 0.8101 1
H H9 2 0.2774 0.7216 0.9922 1
O O10 2 0.0190 0.5250 0.1992 1
O O11 2 0.0686 0.9313 0.2487 1
O O12 2 0.1854 0.7644 0.9223 1
O O13 2 0.1984 0.2134 0.3390 1
O O14 2 0.2089 0.5788 0.4530 1
O O15 2 0.2336 0.1809 0.9133 1
O O16 2 0.2531 0.9102 0.4754 1
O O17 2 0.4025 0.6774 0.6507 1
O O18 2 0.4367 0.9792 0.1878 1
O O19 2 0.4520 0.6555 0.0972 1
O O20 2 0.4520 0.2825 0.6458 1
]
|
4.21289366058906
|
Ricci_MP
|
Li4MnP6(H4O11)2
|
13.9499
|
13.7796
|
13.6502
|
13.5064
|
mp-771586
|
0
|
444930274285234.9
|
491809299022450.8
|
453121388535020.8
|
310246733673037.6
|
data_[Li10Mn4Fe10O24]
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 [C2]
_cell_length_a [5.1616]
_cell_length_b [9.0567]
_cell_length_c [10.0503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Mn2Fe5O12]
_chemical_formula_sum '[Li10 Mn4 Fe10 O24]'
_cell_volume [460.7804]
_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 0.2454 0.0888 0.2524 1
Li Li1 4 0.2473 0.9151 0.7474 1
Li Li2 2 0.0000 0.0824 0.5000 1
Mn Mn3 2 0.0000 0.2465 0.0000 1
Mn Mn4 2 0.0000 0.7493 0.5000 1
Fe Fe5 4 0.2489 0.2478 0.7462 1
Fe Fe6 2 0.0000 0.4209 0.5000 1
Fe Fe7 2 0.0000 0.5776 0.0000 1
Fe Fe8 2 0.0000 0.9181 0.0000 1
O O9 4 0.1029 0.5924 0.3890 1
O O10 4 0.1224 0.4187 0.8817 1
O O11 4 0.1268 0.8986 0.3838 1
O O12 4 0.1398 0.2610 0.3853 1
O O13 4 0.1402 0.0903 0.8733 1
O O14 4 0.1435 0.7399 0.8860 1
]
|
0.7929941484481201
|
Ricci_MP
|
Li5Mn2Fe5O12
|
14.6483
|
14.6918
|
14.6562
|
14.4917
|
mp-14623
|
1
|
114669943968678.95
|
304629206025360.8
|
568814001912097.0
|
1021231855836921.6
|
data_[K10Cu2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7871]
_cell_length_b [5.7871]
_cell_length_c [18.9501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K5CuAs2]
_chemical_formula_sum '[K10 Cu2 As4]'
_cell_volume [549.6134]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.1452 1
K K1 4 0.3333 0.6667 0.5493 1
K K2 2 0.3333 0.6667 0.7500 1
Cu Cu3 2 0.3333 0.6667 0.2500 1
As As4 4 0.3333 0.6667 0.3733 1
]
|
0.26180072411706
|
Ricci_MP
|
K5CuAs2
|
14.0594
|
14.4838
|
14.755
|
15.0091
|
mp-556038
|
1
|
287448427343716.44
|
601710733898354.1
|
843839616160604.5
|
975569390346810.4
|
data_[Ba6In2B18O36]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.2334]
_cell_length_b [7.2334]
_cell_length_c [17.1481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3In(BO2)9]
_chemical_formula_sum '[Ba6 In2 B18 O36]'
_cell_volume [777.0292]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.3700 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
In In2 2 0.0000 0.0000 0.0000 1
B B3 12 0.1674 0.4467 0.5782 1
B B4 6 0.1162 0.6216 0.7500 1
O O5 12 0.0059 0.2452 0.5777 1
O O6 12 0.1210 0.6153 0.5787 1
O O7 6 0.0825 0.4138 0.2500 1
O O8 6 0.1664 0.4569 0.7500 1
]
|
4.72509353898584
|
Ricci_MP
|
Ba3In(BO2)9
|
14.4586
|
14.7794
|
14.9263
|
14.9893
|
mp-571519
|
1
|
1300437183298907.2
|
2238693002222021.5
|
2917145384946318.5
|
3488648270093456.5
|
data_[Cd7I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3327]
_cell_length_b [4.3327]
_cell_length_c [51.8666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd7 I14]'
_cell_volume [843.2023]
_cell_formula_units_Z [7]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0357 1
Cd Cd1 1 0.6667 0.3333 0.1786 1
Cd Cd2 1 0.6667 0.3333 0.3214 1
Cd Cd3 1 0.6667 0.3333 0.4643 1
Cd Cd4 1 0.6667 0.3333 0.6071 1
Cd Cd5 1 0.6667 0.3333 0.7500 1
Cd Cd6 1 0.6667 0.3333 0.8928 1
I I7 1 0.0000 0.0000 0.2119 1
I I8 1 0.0000 0.0000 0.3547 1
I I9 1 0.0000 0.0000 0.4976 1
I I10 1 0.0000 0.0000 0.6404 1
I I11 1 0.0000 0.0000 0.7833 1
I I12 1 0.0000 0.0000 0.9261 1
I I13 1 0.3333 0.6667 0.0025 1
I I14 1 0.3333 0.6667 0.1454 1
I I15 1 0.3333 0.6667 0.2881 1
I I16 1 0.3333 0.6667 0.4310 1
I I17 1 0.3333 0.6667 0.5738 1
I I18 1 0.3333 0.6667 0.7167 1
I I19 1 0.3333 0.6667 0.8596 1
I I20 1 0.6667 0.3333 0.0690 1
]
|
2.38349953506512
|
Ricci_MP
|
CdI2
|
15.1141
|
15.35
|
15.465
|
15.5427
|
mp-2409
|
1
|
458686221798596.25
|
1142652987986630.8
|
1951434108446762.8
|
3191764464552073.0
|
data_[Ni20Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9673]
_cell_length_b [5.4167]
_cell_length_c [6.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni5Sb2]
_chemical_formula_sum '[Ni20 Sb8]'
_cell_volume [381.3056]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 8 0.2290 0.2473 0.2586 1
Ni Ni1 4 0.0000 0.2480 0.0000 1
Ni Ni2 4 0.1018 0.0000 0.4053 1
Ni Ni3 4 0.1278 0.5000 0.8505 1
Sb Sb4 4 0.1028 0.5000 0.4026 1
Sb Sb5 4 0.1269 0.0000 0.8494 1
]
|
0.0
|
Ricci_MP
|
Ni5Sb2
|
14.6615
|
15.0579
|
15.2904
|
15.504
|
mp-652494
|
1
|
597089519563082.8
|
715182246243017.4
|
728947642641876.8
|
679205297300441.1
|
data_[Cs16Re24S52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1270]
_cell_length_b [17.3424]
_cell_length_c [13.9180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs4Re6S13]
_chemical_formula_sum '[Cs16 Re24 S52]'
_cell_volume [2401.4623]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2047 0.4790 0.7846 1
Cs Cs1 8 0.2196 0.1242 0.9133 1
Re Re2 8 0.1317 0.2833 0.5787 1
Re Re3 8 0.1403 0.2948 0.3907 1
Re Re4 8 0.1534 0.1571 0.4771 1
S S5 8 0.0138 0.0340 0.4377 1
S S6 8 0.0412 0.3165 0.8257 1
S S7 8 0.0461 0.2364 0.0511 1
S S8 8 0.1284 0.4072 0.4949 1
S S9 8 0.1514 0.1561 0.6507 1
S S10 8 0.1686 0.1769 0.3069 1
S S11 4 0.0000 0.3607 0.2500 1
]
|
1.33210608548244
|
Ricci_MP
|
Cs4Re6S13
|
14.776
|
14.8544
|
14.8627
|
14.832
|
mp-559957
|
0
|
817506387581755.1
|
956905647809664.4
|
934307720310256.0
|
833343708614325.6
|
data_[Sr4Ti4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8962]
_cell_length_b [9.1669]
_cell_length_c [7.3488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrTiGeO5]
_chemical_formula_sum '[Sr4 Ti4 Ge4 O20]'
_cell_volume [424.5198]
_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 0.2500 0.5784 0.2425 1
Ti Ti1 4 0.2533 0.2459 0.9857 1
Ge Ge2 4 0.2475 0.5636 0.7464 1
O O3 4 0.0500 0.6839 0.5843 1
O O4 4 0.1536 0.0460 0.3941 1
O O5 4 0.2551 0.1917 0.7520 1
O O6 4 0.3475 0.0422 0.1008 1
O O7 4 0.4406 0.6853 0.9117 1
]
|
2.84089568636786
|
Ricci_MP
|
SrTiGeO5
|
14.9125
|
14.9809
|
14.9705
|
14.9208
|
mp-778973
|
1
|
137710394589483.42
|
113689248378270.52
|
97240326213988.69
|
81577843176724.48
|
data_[Zn8N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.4548]
_cell_length_b [15.1533]
_cell_length_c [7.4784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Zn(NO3)2]
_chemical_formula_sum '[Zn8 N16 O48]'
_cell_volume [844.7956]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0180 0.6228 0.7864 1
Zn Zn1 4 0.0235 0.1265 0.7601 1
N N2 4 0.1356 0.2137 0.0937 1
N N3 4 0.1595 0.7062 0.1304 1
N N4 4 0.1707 0.4484 0.9366 1
N N5 4 0.1742 0.9539 0.9195 1
O O6 4 0.0346 0.2322 0.9620 1
O O7 4 0.0351 0.4471 0.0384 1
O O8 4 0.0354 0.7611 0.0992 1
O O9 4 0.0434 0.9542 0.0259 1
O O10 4 0.1437 0.2635 0.2291 1
O O11 4 0.1643 0.6343 0.0463 1
O O12 4 0.1804 0.5040 0.8104 1
O O13 4 0.1864 0.0123 0.7989 1
O O14 4 0.2031 0.3937 0.4597 1
O O15 4 0.2047 0.8951 0.4318 1
O O16 4 0.2201 0.7231 0.7450 1
O O17 4 0.2288 0.1444 0.0885 1
]
|
3.33900006792516
|
Ricci_MP
|
Zn(NO3)2
|
14.139
|
14.0557
|
13.9878
|
13.9116
|
mp-778332
|
0
|
122029536348599.56
|
383200439367182.3
|
395440656344337.7
|
325906225201287.44
|
data_[Na40Cr16P8C32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.8536]
_cell_length_b [13.8766]
_cell_length_c [14.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na5Cr2P(CO4)4]
_chemical_formula_sum '[Na40 Cr16 P8 C32 O128]'
_cell_volume [2708.2449]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0083 0.2030 0.3779 1
Na Na1 16 0.0472 0.2585 0.6271 1
Na Na2 8 0.0000 0.0000 0.5782 1
Cr Cr3 16 0.1240 0.1234 0.0001 1
P P4 8 0.0000 0.0000 0.3766 1
C C5 16 0.0885 0.0885 0.7870 1
C C6 16 0.0888 0.4122 0.4606 1
O O7 16 0.0181 0.1487 0.7729 1
O O8 16 0.0182 0.3517 0.4750 1
O O9 16 0.0647 0.0646 0.4428 1
O O10 16 0.0664 0.4334 0.8172 1
O O11 16 0.1022 0.0178 0.7283 1
O O12 16 0.1026 0.3519 0.1076 1
O O13 16 0.1038 0.4812 0.5206 1
O O14 16 0.1045 0.1514 0.1388 1
]
|
0.12510433729635
|
Ricci_MP
|
Na5Cr2P(CO4)4
|
14.0865
|
14.5834
|
14.5971
|
14.5131
|
mp-778147
|
1
|
290873395669021.6
|
649106115128389.6
|
981429234070140.0
|
1335489578362556.5
|
data_[Na40Bi16P8C32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [14.5448]
_cell_length_b [14.6248]
_cell_length_c [14.9497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na5Bi2P(CO4)4]
_chemical_formula_sum '[Na40 Bi16 P8 C32 O128]'
_cell_volume [3180.0229]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0051 0.1921 0.3779 1
Na Na1 16 0.0572 0.2552 0.6267 1
Na Na2 8 0.0000 0.0000 0.5679 1
Bi Bi3 16 0.1225 0.1214 0.0025 1
P P4 8 0.0000 0.0000 0.3783 1
C C5 16 0.0977 0.0968 0.7787 1
C C6 16 0.0992 0.4024 0.4690 1
O O7 16 0.0320 0.1578 0.7727 1
O O8 16 0.0353 0.3403 0.4740 1
O O9 16 0.0621 0.0614 0.4406 1
O O10 16 0.0632 0.4366 0.8223 1
O O11 16 0.0923 0.3531 0.0926 1
O O12 16 0.0948 0.1551 0.1514 1
O O13 16 0.1027 0.0312 0.7201 1
O O14 16 0.1068 0.4632 0.5318 1
]
|
0.5547992998296101
|
Ricci_MP
|
Na5Bi2P(CO4)4
|
14.4637
|
14.8123
|
14.9919
|
15.1256
|
mp-570537
|
1
|
1752088458315.3508
|
1929838754212.215
|
5905844688427.437
|
18526538333362.566
|
data_[Ce32Br48N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [14.7728]
_cell_length_b [14.7728]
_cell_length_c [12.0356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Ce2Br3N]
_chemical_formula_sum '[Ce32 Br48 N16]'
_cell_volume [2626.5967]
_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
[
Ce Ce0 16 0.1291 0.2241 0.3780 1
Ce Ce1 16 0.1601 0.3312 0.0737 1
Br Br2 16 0.0162 0.1747 0.0194 1
Br Br3 16 0.0423 0.3719 0.5147 1
Br Br4 16 0.0804 0.3456 0.8187 1
N N5 16 0.2212 0.2558 0.2242 1
]
|
0.0
|
Ricci_MP
|
Ce2Br3N
|
12.2436
|
12.2855
|
12.7713
|
13.2678
|
mp-31449
|
0
|
149583012013390.38
|
393712742876758.7
|
659554685529042.4
|
845489547267328.5
|
data_[Ho2Ag2Pb2]
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
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.8184]
_cell_length_b [4.8184]
_cell_length_c [7.4998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [HoAgPb]
_chemical_formula_sum '[Ho2 Ag2 Pb2]'
_cell_volume [150.7973]
_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
[
Ho Ho0 2 0.0000 0.0000 0.0133 1
Ag Ag1 2 0.3333 0.6667 0.8321 1
Pb Pb2 2 0.3333 0.6667 0.2345 1
]
|
0.0
|
Ricci_MP
|
HoAgPb
|
14.1749
|
14.5952
|
14.8193
|
14.9271
|
mp-1779
|
1
|
909670519999765.4
|
2000625629614464.0
|
3072382596294066.0
|
4476226406505617.5
|
data_[Yb4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3605]
_cell_length_b [6.3605]
_cell_length_c [6.3605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbTe]
_chemical_formula_sum '[Yb4 Te4]'
_cell_volume [257.3262]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.5000 1
Te Te1 4 0.0000 0.0000 0.0000 1
]
|
1.46880247230315
|
Ricci_MP
|
YbTe
|
14.9589
|
15.3012
|
15.4875
|
15.6509
|
mp-7603
|
1
|
118767521906946.86
|
88751205461901.75
|
69986402177475.04
|
52555203519132.914
|
data_[Li4Ti2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7218]
_cell_length_b [4.7218]
_cell_length_c [9.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li2TiF6]
_chemical_formula_sum '[Li4 Ti2 F12]'
_cell_volume [202.1965]
_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 0.3384 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
F F2 8 0.1926 0.8074 0.1531 1
F F3 4 0.2152 0.7848 0.5000 1
]
|
4.37149521141707
|
Ricci_MP
|
Li2TiF6
|
14.0747
|
13.9482
|
13.845
|
13.7206
|
mp-765681
|
0
|
294306571916552.06
|
348697113413153.25
|
304986508025484.5
|
229112434442079.1
|
data_[Co16O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [11.8021]
_cell_length_b [6.0477]
_cell_length_c [6.3523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Co2O3F]
_chemical_formula_sum '[Co16 O24 F8]'
_cell_volume [453.4014]
_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 0.1251 0.0000 0.9860 1
Co Co1 4 0.2499 0.0000 0.5209 1
Co Co2 4 0.3750 0.0000 0.9968 1
Co Co3 2 0.0000 0.0000 0.5201 1
Co Co4 2 0.5000 0.0000 0.4704 1
O O5 8 0.1251 0.1952 0.5077 1
O O6 8 0.3748 0.1936 0.4938 1
O O7 4 0.2496 0.0000 0.8042 1
O O8 2 0.0000 0.0000 0.8017 1
O O9 2 0.5000 0.0000 0.1893 1
F F10 4 0.2457 0.0000 0.2107 1
F F11 2 0.0000 0.0000 0.1989 1
F F12 2 0.5000 0.0000 0.7759 1
]
|
0.0
|
Ricci_MP
|
Co2O3F
|
14.4688
|
14.5424
|
14.4843
|
14.36
|
mp-543001
|
1
|
152635154329998.84
|
77296203430317.73
|
22698413730872.883
|
2990751727061.863
|
data_[Zr10Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.8590]
_cell_length_b [8.8590]
_cell_length_c [5.9793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Zr5Sn4]
_chemical_formula_sum '[Zr10 Sn8]'
_cell_volume [406.3989]
_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 6 0.0000 0.2808 0.2500 1
Zr Zr1 4 0.3333 0.6667 0.0000 1
Sn Sn2 6 0.0000 0.3861 0.7500 1
Sn Sn3 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Zr5Sn4
|
14.1837
|
13.8882
|
13.356
|
12.4758
|
mp-3589
|
0
|
1039673029912619.4
|
886612177012292.1
|
770130508958869.1
|
650442370477624.1
|
data_[B2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [4.4420]
_cell_length_b [4.4420]
_cell_length_c [6.7098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [BPO4]
_chemical_formula_sum '[B2 P2 O8]'
_cell_volume [132.3939]
_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
[
B B0 2 0.0000 0.5000 0.7500 1
P P1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1305 0.7416 0.8731 1
]
|
7.256500551021991
|
Ricci_MP
|
BPO4
|
15.0169
|
14.9477
|
14.8866
|
14.8132
|
mp-14215
|
0
|
1669311408399847.8
|
1913942813546180.0
|
1898969213746128.0
|
1685200645794915.2
|
data_[Ba32Ge8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [13.2242]
_cell_length_b [13.2242]
_cell_length_c [13.2242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Ba4GeP4]
_chemical_formula_sum '[Ba32 Ge8 P32]'
_cell_volume [2312.6363]
_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 24 0.0951 0.1323 0.6449 1
Ba Ba1 8 0.1450 0.1450 0.1450 1
Ge Ge2 6 0.0000 0.5000 0.2500 1
Ge Ge3 2 0.0000 0.0000 0.0000 1
P P4 24 0.1036 0.3878 0.6510 1
P P5 8 0.1045 0.1045 0.8955 1
]
|
1.01830440680892
|
Ricci_MP
|
Ba4GeP4
|
15.2225
|
15.2819
|
15.2785
|
15.2267
|
mp-27355
|
1
|
247710507149684.4
|
591284517160236.0
|
976015566020747.6
|
1546562507232170.8
|
data_[Pb8O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.3538]
_cell_length_b [8.3538]
_cell_length_c [5.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Pb2OF2]
_chemical_formula_sum '[Pb8 O4 F8]'
_cell_volume [406.5405]
_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
[
Pb Pb0 8 0.0000 0.2788 0.3045 1
O O1 4 0.0000 0.5000 0.0807 1
F F2 8 0.2139 0.2139 0.0000 1
]
|
2.8493040039806
|
Ricci_MP
|
Pb2OF2
|
14.3939
|
14.7718
|
14.9895
|
15.1894
|
mp-11535
|
0
|
181109517090359.2
|
132677405960015.23
|
81451894335080.17
|
70108159599576.41
|
data_[Np8Os16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4815]
_cell_length_b [7.4815]
_cell_length_c [7.4815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NpOs2]
_chemical_formula_sum '[Np8 Os16]'
_cell_volume [418.7675]
_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
[
Np Np0 8 0.0000 0.0000 0.0000 1
Os Os1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NpOs2
|
14.2579
|
14.1228
|
13.9109
|
13.8458
|
mp-11644
|
1
|
103995848673393.8
|
257693756419592.75
|
392701432054095.5
|
410459175139887.8
|
data_[Li16Ca8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.7306]
_cell_length_b [8.7306]
_cell_length_c [8.7306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Li2Ca]
_chemical_formula_sum '[Li16 Ca8]'
_cell_volume [665.4868]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.1250 0.1250 0.6250 1
Ca Ca1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Li2Ca
|
14.017
|
14.4111
|
14.5941
|
14.6133
|
mp-29682
|
1
|
118809535375572.86
|
335462448265125.25
|
633680970612105.1
|
1107178891102299.2
|
data_[Ba4Ag32S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8776]
_cell_length_b [17.7137]
_cell_length_c [9.0892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaAg8S5]
_chemical_formula_sum '[Ba4 Ag32 S20]'
_cell_volume [1204.6966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.4002 0.2500 0.7138 1
Ba Ba1 2 0.4389 0.2500 0.2530 1
Ag Ag2 4 0.0539 0.6617 0.8699 1
Ag Ag3 4 0.0616 0.5056 0.3542 1
Ag Ag4 4 0.1011 0.6597 0.5422 1
Ag Ag5 4 0.1124 0.6631 0.2203 1
Ag Ag6 4 0.2588 0.0968 0.9275 1
Ag Ag7 4 0.3142 0.5490 0.7888 1
Ag Ag8 4 0.3704 0.5510 0.1529 1
Ag Ag9 2 0.0000 0.0000 0.0000 1
Ag Ag10 2 0.5000 0.0000 0.5000 1
S S11 4 0.2279 0.0693 0.6427 1
S S12 4 0.2310 0.0714 0.2029 1
S S13 4 0.3674 0.6347 0.4551 1
S S14 4 0.3945 0.6535 0.9725 1
S S15 2 0.0949 0.2500 0.3793 1
S S16 2 0.1220 0.2500 0.9323 1
]
|
0.45659341547887
|
Ricci_MP
|
BaAg8S5
|
14.0749
|
14.5256
|
14.8019
|
15.0442
|
mp-13378
|
0
|
64195746860263.24
|
176793636221851.0
|
372712323306817.75
|
776180834353792.9
|
data_[Tb4Zn4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9626]
_cell_length_b [4.0647]
_cell_length_c [8.1555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbZnRh]
_chemical_formula_sum '[Tb4 Zn4 Rh4]'
_cell_volume [230.8063]
_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
[
Tb Tb0 4 0.0385 0.2500 0.6844 1
Zn Zn1 4 0.1371 0.2500 0.0634 1
Rh Rh2 4 0.2443 0.7500 0.8768 1
]
|
0.0
|
Ricci_MP
|
TbZnRh
|
13.8075
|
14.2475
|
14.5714
|
14.89
|
mp-1052
|
1
|
209595774563786.47
|
320682021661486.0
|
504517020370393.25
|
715492318190488.9
|
data_[Na8Au16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9671]
_cell_length_b [7.9671]
_cell_length_c [7.9671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NaAu2]
_chemical_formula_sum '[Na8 Au16]'
_cell_volume [505.7183]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.0000 0.0000 1
Au Au1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NaAu2
|
14.3214
|
14.5061
|
14.7029
|
14.8546
|
mp-617180
|
0
|
421728322573044.5
|
558774327682797.6
|
583306001117016.8
|
535369353372882.8
|
data_[Cs4V10O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [7.8794]
_cell_length_b [7.8794]
_cell_length_c [12.2533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Cs2V5O13]
_chemical_formula_sum '[Cs4 V10 O26]'
_cell_volume [760.7498]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2551 1
V V1 8 0.2253 0.2253 0.9995 1
V V2 2 0.0000 0.0000 0.6461 1
O O3 8 0.0000 0.2696 0.0117 1
O O4 8 0.1718 0.1718 0.6055 1
O O5 8 0.2046 0.2046 0.3817 1
O O6 2 0.0000 0.0000 0.7800 1
]
|
1.47979587138259
|
Ricci_MP
|
Cs2V5O13
|
14.625
|
14.7472
|
14.7659
|
14.7287
|
mp-28296
|
0
|
885582474471058.5
|
1567578815849353.8
|
1923652860897652.8
|
1663503457833667.8
|
data_[Ba24Ga8Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2919]
_cell_length_b [21.4560]
_cell_length_c [7.2418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3GaSb3]
_chemical_formula_sum '[Ba24 Ga8 Sb24]'
_cell_volume [2220.6766]
_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 8 0.0089 0.0764 0.7697 1
Ba Ba1 8 0.2380 0.0764 0.3042 1
Ba Ba2 4 0.0158 0.2500 0.1769 1
Ba Ba3 4 0.2352 0.2500 0.7000 1
Ga Ga4 8 0.1266 0.6633 0.5154 1
Sb Sb5 8 0.0120 0.5895 0.7315 1
Sb Sb6 8 0.2419 0.5896 0.3005 1
Sb Sb7 4 0.0186 0.7500 0.3199 1
Sb Sb8 4 0.2326 0.7500 0.7091 1
]
|
0.34189743250897
|
Ricci_MP
|
Ba3GaSb3
|
14.9472
|
15.1952
|
15.2841
|
15.221
|
mp-636839
|
1
|
744434732319298.9
|
854365525411929.6
|
892323771380447.1
|
909856241626787.0
|
data_[Hg4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.6415]
_cell_length_b [12.8316]
_cell_length_c [6.3826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgN3]
_chemical_formula_sum '[Hg4 N12]'
_cell_volume [278.9217]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0904 0.0355 0.7051 1
N N1 4 0.2455 0.0982 0.0508 1
N N2 4 0.3735 0.1862 0.0885 1
N N3 4 0.4970 0.7308 0.8653 1
]
|
2.13029760824782
|
Ricci_MP
|
HgN3
|
14.8718
|
14.9316
|
14.9505
|
14.959
|
mp-850071
|
0
|
271613582664318.28
|
136988663692083.3
|
27518945087042.625
|
5442551057149.921
|
data_[Li2Mn6B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2457]
_cell_length_b [7.7610]
_cell_length_c [9.8311]
_cell_angle_alpha [73.7420]
_cell_angle_beta [75.7589]
_cell_angle_gamma [89.5180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn3(BO3)3]
_chemical_formula_sum '[Li2 Mn6 B6 O18]'
_cell_volume [371.6439]
_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 0.2191 0.4266 0.7529 1
Mn Mn1 2 0.1390 0.7089 0.9674 1
Mn Mn2 2 0.2226 0.6456 0.3832 1
Mn Mn3 2 0.4380 0.0530 0.2991 1
B B4 2 0.0053 0.0739 0.8314 1
B B5 2 0.3133 0.2467 0.5148 1
B B6 2 0.3362 0.4257 0.1663 1
O O7 2 0.0946 0.1902 0.8965 1
O O8 2 0.1060 0.4678 0.1149 1
O O9 2 0.1658 0.9304 0.8104 1
O O10 2 0.1966 0.3925 0.5593 1
O O11 2 0.2084 0.8985 0.2243 1
O O12 2 0.2144 0.1702 0.4287 1
O O13 2 0.4372 0.5260 0.2332 1
O O14 2 0.4656 0.8168 0.4351 1
O O15 2 0.4727 0.2790 0.1320 1
]
|
0.17280589320293
|
Ricci_MP
|
LiMn3(BO3)3
|
14.434
|
14.1367
|
13.4396
|
12.7358
|
mp-772723
|
1
|
78290961027868.62
|
216062692919817.3
|
424135105898713.2
|
852092638783806.9
|
data_[Li4Cr4Sn4O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0492]
_cell_length_b [6.2956]
_cell_length_c [8.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiCrSnO4]
_chemical_formula_sum '[Li4 Cr4 Sn4 O16]'
_cell_volume [329.9465]
_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 0.2500 0.1262 1
Cr Cr1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0316 0.7394 1
O O4 8 0.2330 0.2500 0.5130 1
]
|
2.3800981120826203
|
Ricci_MP
|
LiCrSnO4
|
13.8937
|
14.3346
|
14.6275
|
14.9305
|
mp-7449
|
0
|
511585000850967.2
|
474406131118436.8
|
398189310304877.94
|
201650066414830.6
|
data_[Cs8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.1264]
_cell_length_b [11.7591]
_cell_length_c [8.5379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2Se3]
_chemical_formula_sum '[Cs8 Se12]'
_cell_volume [815.8742]
_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 0.0978 0.5402 1
Cs Cs1 4 0.0000 0.4175 0.3213 1
Se Se2 8 0.2364 0.1629 0.1658 1
Se Se3 4 0.0000 0.2075 0.0078 1
]
|
0.7469933040327901
|
Ricci_MP
|
Cs2Se3
|
14.7089
|
14.6762
|
14.6001
|
14.3046
|
mp-754875
|
0
|
76131330091464.5
|
87788742585321.58
|
154776385766706.16
|
393730825995524.0
|
data_[Tb1Si2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5324]
_cell_length_b [5.5324]
_cell_length_c [3.6849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TbSi2Rh3]
_chemical_formula_sum '[Tb1 Si2 Rh3]'
_cell_volume [97.6731]
_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
Si Si1 2 0.3333 0.6667 0.0000 1
Rh Rh2 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TbSi2Rh3
|
13.8816
|
13.9434
|
14.1897
|
14.5952
|
mp-20439
|
1
|
132055625284562.4
|
320029878074004.8
|
592184887952277.9
|
1119764673273247.0
|
data_[Ce8Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.3594]
_cell_length_b [7.4809]
_cell_length_c [5.3723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CeAl]
_chemical_formula_sum '[Ce8 Al8]'
_cell_volume [376.1447]
_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
[
Ce Ce0 8 0.1912 0.1775 0.2500 1
Al Al1 4 0.0000 0.1736 0.7500 1
Al Al2 4 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
CeAl
|
14.1208
|
14.5052
|
14.7725
|
15.0491
|
mp-762875
|
1
|
144305736889101.3
|
355676342800365.4
|
606296149501277.4
|
986083040990722.6
|
data_[Na40Fe8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0371]
_cell_length_b [10.2884]
_cell_length_c [11.9920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na5FeHO4]
_chemical_formula_sum '[Na40 Fe8 H8 O32]'
_cell_volume [1238.3682]
_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 0.0110 0.5920 0.2192 1
Na Na1 8 0.0721 0.0668 0.4135 1
Na Na2 8 0.1298 0.5611 0.9865 1
Na Na3 8 0.2146 0.5810 0.6787 1
Na Na4 4 0.0871 0.7500 0.4464 1
Na Na5 4 0.1088 0.2500 0.9790 1
Fe Fe6 4 0.0165 0.2500 0.2066 1
Fe Fe7 4 0.2017 0.2500 0.6148 1
H H8 8 0.2408 0.1267 0.8021 1
O O9 8 0.0621 0.0952 0.1265 1
O O10 8 0.0973 0.0950 0.6061 1
O O11 8 0.2485 0.5811 0.3734 1
O O12 4 0.0584 0.7500 0.6467 1
O O13 4 0.1081 0.7500 0.1100 1
]
|
1.23459409142013
|
Ricci_MP
|
Na5FeHO4
|
14.1593
|
14.5511
|
14.7827
|
14.9939
|
mp-609
|
0
|
98390290492801.88
|
142826913031529.97
|
208854392902751.4
|
263905848262303.9
|
data_[Cr16Sn32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.4211]
_cell_length_b [9.3501]
_cell_length_c [18.4555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CrSn2]
_chemical_formula_sum '[Cr16 Sn32]'
_cell_volume [935.4586]
_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
[
Cr Cr0 16 0.0000 0.0000 0.3733 1
Sn Sn1 16 0.0000 0.0000 0.0813 1
Sn Sn2 16 0.0000 0.1649 0.5000 1
]
|
0.0
|
Ricci_MP
|
CrSn2
|
13.993
|
14.1548
|
14.3198
|
14.4214
|
mp-2473
|
0
|
198278769960676.16
|
17326904726285.385
|
350384704990112.1
|
1172918740494974.0
|
data_[Re12As28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.8644]
_cell_length_b [8.8644]
_cell_length_c [8.8644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Re3As7]
_chemical_formula_sum '[Re12 As28]'
_cell_volume [696.5436]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 12 0.0000 0.0000 0.3404 1
As As1 16 0.1659 0.1659 0.1659 1
As As2 12 0.0000 0.2500 0.5000 1
]
|
0.0
|
Ricci_MP
|
Re3As7
|
14.2973
|
13.2387
|
14.5445
|
15.0693
|
mp-13459
|
1
|
302359547277981.94
|
947422295160742.4
|
1727739656148856.0
|
2735036735955148.0
|
data_[Na4Cd4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0863]
_cell_length_b [4.7899]
_cell_length_c [8.6289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaCdSb]
_chemical_formula_sum '[Na4 Cd4 Sb4]'
_cell_volume [334.2173]
_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 0.0152 0.2500 0.8217 1
Cd Cd1 4 0.1498 0.2500 0.4236 1
Sb Sb2 4 0.2231 0.7500 0.6062 1
]
|
0.0063946752071
|
Ricci_MP
|
NaCdSb
|
14.4805
|
14.9765
|
15.2375
|
15.437
|
mp-30516
|
0
|
255188666139992.03
|
409596898012949.3
|
403900034096080.8
|
247895380923800.72
|
data_[Th6Sn26Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [9.8162]
_cell_length_b [9.8162]
_cell_length_c [9.8162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Th3Sn13Rh4]
_chemical_formula_sum '[Th6 Sn26 Rh8]'
_cell_volume [945.8638]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 6 0.0000 0.2500 0.5000 1
Sn Sn1 24 0.0000 0.3081 0.1520 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
Rh Rh3 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
Th3Sn13Rh4
|
14.4069
|
14.6124
|
14.6063
|
14.3943
|
mp-15789
|
1
|
1196603922332155.0
|
2253916453075962.0
|
3168416897159047.5
|
4287706617451370.5
|
data_[Li3Dy3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9123]
_cell_length_b [3.9123]
_cell_length_c [18.5283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiDyS2]
_chemical_formula_sum '[Li3 Dy3 S6]'
_cell_volume [245.6003]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 -0.0000 0.5000 1
Dy Dy1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2499 1
]
|
1.95470254819924
|
Ricci_MP
|
LiDyS2
|
15.078
|
15.3529
|
15.5008
|
15.6322
|
mp-567817
|
1
|
761749032583341.6
|
1535679720845610.0
|
2085575581340162.8
|
2020394071307140.0
|
data_[Hf4Ge4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0190]
_cell_length_b [16.5738]
_cell_length_c [11.1088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HfGeTe4]
_chemical_formula_sum '[Hf4 Ge4 Te16]'
_cell_volume [739.9563]
_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
[
Hf Hf0 4 0.0000 0.3468 0.7280 1
Ge Ge1 4 0.0000 0.2288 0.5391 1
Te Te2 4 0.0000 0.0222 0.2589 1
Te Te3 4 0.0000 0.1035 0.0411 1
Te Te4 4 0.0000 0.2747 0.3017 1
Te Te5 4 0.0000 0.3783 0.9990 1
]
|
0.34670024176026
|
Ricci_MP
|
HfGeTe4
|
14.8818
|
15.1863
|
15.3192
|
15.3054
|
mp-759717
|
1
|
209516730696443.2
|
191851600395029.4
|
157023601633658.06
|
105018978879005.62
|
data_[Li8Cu12F32]
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 [P4_332]
_cell_length_a [8.5319]
_cell_length_b [8.5319]
_cell_length_c [8.5319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2Cu3F8]
_chemical_formula_sum '[Li8 Cu12 F32]'
_cell_volume [621.0660]
_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 0.0071 0.4929 0.5071 1
Cu Cu1 12 0.1096 0.6250 0.1404 1
F F2 24 0.1055 0.8738 0.6315 1
F F3 8 0.1120 0.6120 0.8880 1
]
|
0.0
|
Ricci_MP
|
Li2Cu3F8
|
14.3212
|
14.283
|
14.196
|
14.0213
|
mp-863881
|
0
|
659107237028333.2
|
1008636518612200.0
|
1053745615824201.4
|
918736711709830.8
|
data_[Li4Mn2P6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6743]
_cell_length_b [8.6133]
_cell_length_c [9.3621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2MnP3O10]
_chemical_formula_sum '[Li4 Mn2 P6 O20]'
_cell_volume [373.2972]
_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 0.0398 0.5792 0.3762 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
P P2 2 0.3295 0.7500 0.8303 1
P P3 2 0.4002 0.2500 0.4725 1
P P4 2 0.4682 0.7500 0.1374 1
O O5 4 0.1489 0.6018 0.8398 1
O O6 4 0.2263 0.1024 0.4712 1
O O7 4 0.2811 0.6019 0.1380 1
O O8 2 0.2524 0.2500 0.7640 1
O O9 2 0.3103 0.7500 0.4330 1
O O10 2 0.4235 0.2500 0.0272 1
O O11 2 0.4970 0.2500 0.2943 1
]
|
0.0
|
Ricci_MP
|
Li2MnP3O10
|
14.819
|
15.0037
|
15.0227
|
14.9632
|
mp-776939
|
0
|
157123472814866.1
|
119889229302552.62
|
95019975657363.8
|
71140959981509.14
|
data_[Li4V4F16]
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 [I4_1md]
_cell_length_a [6.6683]
_cell_length_b [6.6683]
_cell_length_c [6.1983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li4 V4 F16]'
_cell_volume [275.6184]
_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 0.2386 1
V V1 4 0.0000 0.0000 0.7622 1
F F2 8 0.0000 0.2992 0.7610 1
F F3 8 0.0000 0.3013 0.2386 1
]
|
2.1951015189104104
|
Ricci_MP
|
LiVF4
|
14.1962
|
14.0788
|
13.9778
|
13.8521
|
mp-764731
|
1
|
39853368124032.93
|
38218912507232.91
|
30179583861480.13
|
20565158824403.234
|
data_[Li16Ni8O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.1701]
_cell_length_b [5.8377]
_cell_length_c [9.5496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2NiO2F]
_chemical_formula_sum '[Li16 Ni8 O16 F8]'
_cell_volume [414.4109]
_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 0.0355 0.3782 0.8321 1
Li Li1 4 0.2164 0.3820 0.1697 1
Li Li2 4 0.3657 0.3760 0.4947 1
Li Li3 4 0.3799 0.1431 0.9954 1
Ni Ni4 4 0.0433 0.1147 0.3343 1
Ni Ni5 4 0.2036 0.8726 0.1723 1
O O6 4 0.1275 0.3266 0.5004 1
O O7 4 0.2709 0.1001 0.3244 1
O O8 4 0.3097 0.3774 0.8259 1
O O9 4 0.4716 0.3972 0.1745 1
F F10 4 0.1241 0.1573 0.0011 1
F F11 4 0.4552 0.1041 0.6649 1
]
|
0.0
|
Ricci_MP
|
Li2NiO2F
|
13.6005
|
13.5823
|
13.4797
|
13.3131
|
mp-975822
|
0
|
16760067848693.17
|
70115093414561.74
|
201491993330602.0
|
589290608421041.6
|
data_[Pr4Nd4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4086]
_cell_length_b [7.4086]
_cell_length_c [7.4086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PrNdZn2]
_chemical_formula_sum '[Pr4 Nd4 Zn8]'
_cell_volume [406.6309]
_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 0.0000 0.0000 0.0000 1
Nd Nd1 4 0.0000 0.0000 0.5000 1
Zn Zn2 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
PrNdZn2
|
13.2243
|
13.8458
|
14.3043
|
14.7703
|
mp-20764
|
0
|
383380328841306.8
|
770877846298282.6
|
1113317712413939.0
|
1483266639714272.2
|
data_[Yb4Ce4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0357]
_cell_length_b [13.8743]
_cell_length_c [9.6613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YbCeSe3]
_chemical_formula_sum '[Yb4 Ce4 Se12]'
_cell_volume [540.9602]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1
Ce Ce1 4 0.0000 0.2487 0.7500 1
Se Se2 8 0.0000 0.3503 0.0701 1
Se Se3 4 0.0000 0.1059 0.2500 1
]
|
0.0
|
Ricci_MP
|
YbCeSe3
|
14.5836
|
14.887
|
15.0466
|
15.1712
|
mp-30
|
1
|
46291760079793.19
|
251545524559029.6
|
508671060130698.5
|
1042923207484082.4
|
data_[Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.6213]
_cell_length_b [3.6213]
_cell_length_c [3.6213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cu]
_chemical_formula_sum '[Cu4]'
_cell_volume [47.4876]
_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
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cu
|
13.6655
|
14.4006
|
14.7064
|
15.0183
|
mp-28295
|
0
|
404406308754858.3
|
752603355055239.6
|
993537598530514.6
|
1125717431263069.0
|
data_[Cs2I2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.7393]
_cell_length_b [4.7690]
_cell_length_c [6.8252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CsIO3]
_chemical_formula_sum '[Cs2 I2 O6]'
_cell_volume [219.3561]
_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 0.0000 0.9953 0.5106 1
I I1 2 0.0000 0.4759 0.9936 1
O O2 4 0.2101 0.5126 0.8250 1
O O3 2 0.0000 0.0955 0.0328 1
]
|
3.0623963509882604
|
Ricci_MP
|
CsIO3
|
14.6068
|
14.8766
|
14.9972
|
15.0514
|
mp-28067
|
0
|
2009283310839412.8
|
2352059841051526.5
|
2451546739907482.5
|
2478398230416285.0
|
data_[Th2I2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1202]
_cell_length_b [4.1202]
_cell_length_c [9.9713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ThIN]
_chemical_formula_sum '[Th2 I2 N2]'
_cell_volume [169.2691]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 2 0.0000 0.5000 0.8857 1
I I1 2 0.0000 0.5000 0.3157 1
N N2 2 0.0000 0.0000 0.0000 1
]
|
2.70990008446582
|
Ricci_MP
|
ThIN
|
15.303
|
15.3714
|
15.3894
|
15.3942
|
mp-780310
|
1
|
15241305738503.814
|
29192342463625.863
|
50226176024220.31
|
66122052113411.84
|
data_[Fe10O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6497]
_cell_length_b [4.5976]
_cell_length_c [10.2628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe5(O4F)2]
_chemical_formula_sum '[Fe10 O16 F4]'
_cell_volume [323.2351]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0870 0.5198 0.8969 1
Fe Fe1 4 0.3026 0.5185 0.6920 1
Fe Fe2 2 0.5000 0.0000 0.0000 1
O O3 4 0.0864 0.6997 0.7216 1
O O4 4 0.1228 0.1992 0.5751 1
O O5 4 0.2808 0.6995 0.5157 1
O O6 4 0.4856 0.6923 0.3224 1
F F7 4 0.3162 0.1919 0.3751 1
]
|
0.0
|
Ricci_MP
|
Fe5(O4F)2
|
13.183
|
13.4653
|
13.7009
|
13.8203
|
mp-560653
|
1
|
257339551046176.84
|
615669690417014.6
|
1018667354747653.0
|
1612612122301054.2
|
data_[Rb4Na4Li24Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
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 [C2/m]
_cell_length_a [15.8739]
_cell_length_b [6.3629]
_cell_length_c [7.8866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbNaLi6(SiO4)2]
_chemical_formula_sum '[Rb4 Na4 Li24 Si8 O32]'
_cell_volume [796.5333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2446 0.0000 0.4689 1
Na Na1 4 0.0000 0.2519 0.0000 1
Li Li2 8 0.0694 0.2541 0.6265 1
Li Li3 8 0.1870 0.2579 0.1337 1
Li Li4 4 0.0668 0.0000 0.2826 1
Li Li5 4 0.1405 0.5000 0.8660 1
Si Si6 4 0.0707 0.5000 0.2917 1
Si Si7 4 0.1460 0.0000 0.8596 1
O O8 8 0.0992 0.2811 0.3906 1
O O9 8 0.1952 0.2192 0.8045 1
O O10 4 0.0322 0.5000 0.7441 1
O O11 4 0.0530 0.0000 0.7611 1
O O12 4 0.1165 0.5000 0.1031 1
O O13 4 0.1304 0.0000 0.0673 1
]
|
4.59370337201783
|
Ricci_MP
|
RbNaLi6(SiO4)2
|
14.4105
|
14.7893
|
15.008
|
15.2075
|
mp-43
|
1
|
50389873907955.59
|
112852968495935.95
|
180478172616823.8
|
267844870425138.4
|
data_[U30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [10.4185]
_cell_length_b [10.4185]
_cell_length_c [5.7057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [U]
_chemical_formula_sum '[U30]'
_cell_volume [619.3308]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 8 0.0497 0.3587 0.1906 1
U U1 8 0.0557 0.2712 0.7498 1
U U2 4 0.1097 0.1097 0.2674 1
U U3 4 0.1769 0.8231 0.9987 1
U U4 4 0.1771 0.8229 0.4476 1
U U5 2 0.0000 0.0000 0.7311 1
]
|
0.0
|
Ricci_MP
|
U
|
13.7023
|
14.0525
|
14.2564
|
14.4279
|
mp-756526
|
1
|
592892745371379.6
|
1065289101199542.0
|
990942418139548.4
|
392587924457770.0
|
data_[Bi4B4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7579]
_cell_length_b [6.4830]
_cell_length_c [8.3148]
_cell_angle_alpha [71.4773]
_cell_angle_beta [74.1089]
_cell_angle_gamma [71.9617]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi2B2O7]
_chemical_formula_sum '[Bi4 B4 O14]'
_cell_volume [274.4858]
_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 0.2136 0.4624 0.3203 1
Bi Bi1 2 0.3176 0.2292 0.8620 1
B B2 2 0.1100 0.0137 0.2824 1
B B3 2 0.2624 0.7391 0.9029 1
O O4 2 0.0506 0.9224 0.8304 1
O O5 2 0.1338 0.5955 0.0626 1
O O6 2 0.1533 0.1389 0.3723 1
O O7 2 0.1847 0.3883 0.5965 1
O O8 2 0.2737 0.7964 0.3038 1
O O9 2 0.3934 0.5946 0.7784 1
O O10 2 0.4342 0.8420 0.9315 1
]
|
0.2246980022239499
|
Ricci_MP
|
Bi2B2O7
|
14.773
|
15.0275
|
14.996
|
14.5939
|
mp-558281
|
0
|
195708260643375.6
|
135534836968435.72
|
101016296327744.98
|
73768027800840.9
|
data_[Sr4Cr4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.7625]
_cell_length_b [5.7625]
_cell_length_c [11.0879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SrCrF4]
_chemical_formula_sum '[Sr4 Cr4 F16]'
_cell_volume [368.1852]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.2500 1
Cr Cr1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1790 0.3210 0.3743 1
]
|
3.61390307337081
|
Ricci_MP
|
SrCrF4
|
14.2916
|
14.1321
|
14.0044
|
13.8679
|
mp-30757
|
0
|
118197651403351.06
|
215350761720327.7
|
269918716982240.8
|
303716807081996.2
|
data_[La20Sn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5541]
_cell_length_b [16.3454]
_cell_length_c [8.6416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La5Sn4]
_chemical_formula_sum '[La20 Sn16]'
_cell_volume [1208.2685]
_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 0.0262 0.6011 0.1804 1
La La1 8 0.1193 0.1170 0.3385 1
La La2 4 0.2105 0.7500 0.5033 1
Sn Sn3 8 0.2196 0.5439 0.5312 1
Sn Sn4 4 0.0816 0.7500 0.8859 1
Sn Sn5 4 0.1716 0.2500 0.6382 1
]
|
0.0
|
Ricci_MP
|
La5Sn4
|
14.0726
|
14.3331
|
14.4312
|
14.4825
|
mp-773540
|
1
|
1000492618696268.4
|
1138780348419693.2
|
1078660156375040.0
|
1025706654379877.6
|
data_[Mn15Ni3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5637]
_cell_length_b [8.5637]
_cell_length_c [21.0554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn5Ni(PO4)6]
_chemical_formula_sum '[Mn15 Ni3 P18 O72]'
_cell_volume [1337.2624]
_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 0.0035 1
Mn Mn1 3 0.0000 0.0000 0.3563 1
Mn Mn2 3 0.0000 0.0000 0.5008 1
Mn Mn3 3 0.0000 0.0000 0.6431 1
Mn Mn4 3 0.0000 0.0000 0.8569 1
Ni Ni5 3 0.0000 0.0000 0.1429 1
P P6 9 0.0436 0.3760 0.9166 1
P P7 9 0.0451 0.6669 0.4154 1
O O8 9 0.0017 0.8124 0.6881 1
O O9 9 0.0073 0.2053 0.1890 1
O O10 9 0.0200 0.1813 0.9227 1
O O11 9 0.0293 0.8430 0.4202 1
O O12 9 0.1435 0.4674 0.9787 1
O O13 9 0.1435 0.6749 0.4776 1
O O14 9 0.1652 0.6880 0.7428 1
O O15 9 0.1712 0.4856 0.2480 1
]
|
0.17650664140789
|
Ricci_MP
|
Mn5Ni(PO4)6
|
15.0002
|
15.0564
|
15.0329
|
15.011
|
mp-733509
|
1
|
34015975287221.56
|
37929799754089.664
|
49987213585753.74
|
60343193133887.055
|
data_[Na4Ti2Si8H8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0320]
_cell_length_b [8.8405]
_cell_length_c [7.4598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2TiSi4H4O13]
_chemical_formula_sum '[Na4 Ti2 Si8 H8 O26]'
_cell_volume [550.7690]
_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 0.1969 0.6907 0.7077 1
Ti Ti1 2 0.0000 0.0000 0.5000 1
Si Si2 4 0.1601 0.1605 0.1968 1
Si Si3 4 0.3150 0.0593 0.9053 1
H H4 4 0.3364 0.6040 0.0945 1
H H5 4 0.4855 0.6941 0.0813 1
O O6 4 0.0227 0.2206 0.5682 1
O O7 4 0.1003 0.0374 0.3156 1
O O8 4 0.2131 0.5373 0.2132 1
O O9 4 0.2348 0.0517 0.0694 1
O O10 4 0.3154 0.2399 0.8456 1
O O11 4 0.3680 0.6857 0.0260 1
O O12 2 0.5000 0.0000 0.0000 1
]
|
3.25619582683918
|
Ricci_MP
|
Na2TiSi4H4O13
|
13.5317
|
13.579
|
13.6989
|
13.7806
|
mp-625403
|
1
|
259441091139473.7
|
608769374371833.5
|
981755759630066.6
|
1480241235150939.8
|
data_[Nd2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5224]
_cell_length_b [3.7094]
_cell_length_c [6.5457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(HO)3]
_chemical_formula_sum '[Nd2 H6 O6]'
_cell_volume [138.5207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.3292 0.7500 0.6673 1
H H1 2 0.1467 0.2500 0.8850 1
H H2 2 0.1476 0.2500 0.2890 1
H H3 2 0.2851 0.7500 0.1511 1
O O4 2 0.0865 0.2500 0.3984 1
O O5 2 0.3104 0.2500 0.9232 1
O O6 2 0.4001 0.7500 0.3160 1
]
|
3.731796393944261
|
Ricci_MP
|
Nd(HO)3
|
14.414
|
14.7845
|
14.992
|
15.1703
|
mp-777426
|
0
|
2556105052094.777
|
7147378735186.065
|
25664754208470.01
|
69171107441880.88
|
data_[Na20Co8As4C16O64]
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
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0615]
_cell_length_b [14.2492]
_cell_length_c [9.9083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na5Co2As(CO4)4]
_chemical_formula_sum '[Na20 Co8 As4 C16 O64]'
_cell_volume [1410.5484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2212 0.1267 0.2623 1
Na Na1 8 0.2214 0.1267 0.6794 1
Na Na2 4 0.0000 0.0873 0.7500 1
Co Co3 4 0.0000 0.5000 0.0000 1
Co Co4 4 0.2500 0.2500 0.0000 1
As As5 4 0.0000 0.1279 0.2500 1
C C6 8 0.0002 0.2865 0.5739 1
C C7 8 0.1796 0.4626 0.9308 1
O O8 8 0.0008 0.0567 0.3925 1
O O9 8 0.0423 0.3590 0.0337 1
O O10 8 0.0858 0.7728 0.4614 1
O O11 8 0.1260 0.4825 0.4661 1
O O12 8 0.1277 0.2695 0.7117 1
O O13 8 0.1459 0.8084 0.8948 1
O O14 8 0.1669 0.4794 0.7902 1
O O15 8 0.2455 0.1070 0.9544 1
]
|
0.0
|
Ricci_MP
|
Na5Co2As(CO4)4
|
12.4076
|
12.8541
|
13.4093
|
13.8399
|
mp-760457
|
1
|
313236584488565.3
|
810047287977614.1
|
1129737775239461.0
|
1205190227950480.8
|
data_[Y4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [8.6717]
_cell_length_b [6.7794]
_cell_length_c [4.1241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [YBO3]
_chemical_formula_sum '[Y4 B4 O12]'
_cell_volume [242.4510]
_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 4 0.0000 0.0000 0.0522 1
B B1 4 0.2500 0.3716 0.1302 1
O O2 8 0.1042 0.3297 0.0054 1
O O3 4 0.2500 0.4674 0.4256 1
]
|
4.59170333530412
|
Ricci_MP
|
YBO3
|
14.4959
|
14.9085
|
15.053
|
15.0811
|
mp-772779
|
1
|
1168050439035382.0
|
1533202663981996.2
|
1746713678958981.2
|
1879476608418524.8
|
data_[Ca4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9893]
_cell_length_b [12.0586]
_cell_length_c [8.8892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(SeO3)2]
_chemical_formula_sum '[Ca4 Se8 O24]'
_cell_volume [598.8016]
_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 0.3153 0.0870 0.2625 1
Se Se1 4 0.1512 0.6816 0.7559 1
Se Se2 4 0.2790 0.1343 0.6580 1
O O3 4 0.0112 0.1034 0.9371 1
O O4 4 0.0500 0.1953 0.6574 1
O O5 4 0.1536 0.1323 0.4291 1
O O6 4 0.3489 0.5868 0.9118 1
O O7 4 0.3808 0.0129 0.7624 1
O O8 4 0.4864 0.2348 0.7712 1
]
|
2.91360450404178
|
Ricci_MP
|
Ca(SeO3)2
|
15.0675
|
15.1856
|
15.2422
|
15.274
|
mp-779166
|
1
|
109948958742662.8
|
191862224382107.72
|
235857657567633.5
|
271325286969403.28
|
data_[Li3Co9Ni3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6783]
_cell_length_b [5.6783]
_cell_length_c [15.0221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiCo3NiO8]
_chemical_formula_sum '[Li3 Co9 Ni3 O24]'
_cell_volume [419.4719]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 -0.0000 0.5000 1
Co Co1 9 0.0000 0.5000 0.0000 1
Ni Ni2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0158 0.5079 0.2682 1
O O4 6 0.0000 0.0000 0.2708 1
]
|
0.0
|
Ricci_MP
|
LiCo3NiO8
|
14.0412
|
14.283
|
14.3726
|
14.4335
|
mp-30286
|
1
|
602180591057658.1
|
1092631558430090.6
|
1437859443282244.0
|
1706092835982083.2
|
data_[Hg8Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9957]
_cell_length_b [5.2801]
_cell_length_c [12.2881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg2SeO3]
_chemical_formula_sum '[Hg8 Se4 O12]'
_cell_volume [491.6843]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2250 0.7035 0.8427 1
Hg Hg1 4 0.4228 0.7392 0.5936 1
Se Se2 4 0.1587 0.2475 0.6296 1
O O3 4 0.1108 0.1541 0.7408 1
O O4 4 0.1725 0.5755 0.6502 1
O O5 4 0.3803 0.1586 0.7009 1
]
|
2.1826931278702504
|
Ricci_MP
|
Hg2SeO3
|
14.7797
|
15.0385
|
15.1577
|
15.232
|
mp-7921
|
0
|
898923752881363.4
|
975587816033770.6
|
958301966721107.6
|
882518337968053.6
|
data_[Mg3Pd3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1067]
_cell_length_b [5.1067]
_cell_length_c [13.6998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgPdF6]
_chemical_formula_sum '[Mg3 Pd3 F18]'
_cell_volume [309.4052]
_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
[
Mg Mg0 3 -0.0000 0.0000 0.5000 1
Pd Pd1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0087 0.3707 0.7491 1
]
|
1.83739427237878
|
Ricci_MP
|
MgPdF6
|
14.9537
|
14.9893
|
14.9815
|
14.9457
|
mp-570542
|
1
|
726092673043894.6
|
789511189392637.1
|
703615261747511.4
|
893526626961004.9
|
data_[Li4Tm8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.2294]
_cell_length_b [6.3329]
_cell_length_c [7.2791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiTm2Cl5]
_chemical_formula_sum '[Li4 Tm8 Cl20]'
_cell_volume [701.6424]
_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 0.2500 0.2500 0.0000 1
Tm Tm1 8 0.0738 0.1907 0.5646 1
Cl Cl2 8 0.0889 0.4033 0.8980 1
Cl Cl3 8 0.2038 0.0627 0.3334 1
Cl Cl4 4 0.0000 0.1185 0.2500 1
]
|
0.16439757559019
|
Ricci_MP
|
LiTm2Cl5
|
14.861
|
14.8974
|
14.8473
|
14.9511
|
mp-4452
|
1
|
112208098793579.98
|
302941481312228.6
|
565422737975255.0
|
1055140526315911.0
|
data_[Cd2Ga4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.6458]
_cell_length_b [5.6458]
_cell_length_c [10.3688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Cd(GaS2)2]
_chemical_formula_sum '[Cd2 Ga4 S8]'
_cell_volume [330.5056]
_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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.0000 0.5000 1
Ga Ga2 2 0.0000 0.5000 0.7500 1
S S3 8 0.2274 0.7668 0.6353 1
]
|
2.11549461542798
|
Ricci_MP
|
Cd(GaS2)2
|
14.05
|
14.4814
|
14.7524
|
15.0233
|
mp-771105
|
0
|
648257675288672.1
|
281239506517802.97
|
60479806064520.71
|
86324560969265.8
|
data_[Li10Cu4Ni10O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2425]
_cell_length_b [8.6194]
_cell_length_c [9.6341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Cu2Ni5O12]
_chemical_formula_sum '[Li10 Cu4 Ni10 O24]'
_cell_volume [431.7268]
_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 0.2449 0.5923 0.7440 1
Li Li1 4 0.2491 0.9103 0.7458 1
Li Li2 2 0.0000 0.0803 0.5000 1
Cu Cu3 2 0.0000 0.2565 0.0000 1
Cu Cu4 2 0.0000 0.7397 0.5000 1
Ni Ni5 4 0.2498 0.7517 0.2528 1
Ni Ni6 2 0.0000 0.4100 0.5000 1
Ni Ni7 2 0.0000 0.5918 0.0000 1
Ni Ni8 2 0.0000 0.9187 0.0000 1
O O9 4 0.0720 0.2566 0.3681 1
O O10 4 0.0770 0.7540 0.8589 1
O O11 4 0.1022 0.5793 0.3868 1
O O12 4 0.1213 0.8932 0.3858 1
O O13 4 0.1219 0.1036 0.8841 1
O O14 4 0.1264 0.4104 0.8892 1
]
|
0.23409953534758
|
Ricci_MP
|
Li5Cu2Ni5O12
|
14.8117
|
14.4491
|
13.7816
|
13.9361
|
mp-762772
|
1
|
76906432317327.83
|
58343907063445.81
|
46571870605995.92
|
36359739084694.59
|
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 [5.2011]
_cell_length_b [9.8017]
_cell_length_c [7.6399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiVF5]
_chemical_formula_sum '[Li4 V4 F20]'
_cell_volume [366.1964]
_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 0.4788 0.0184 0.2259 1
V V1 4 0.0728 0.2460 0.3915 1
F F2 4 0.0806 0.2110 0.6416 1
F F3 4 0.1680 0.6003 0.1957 1
F F4 4 0.2108 0.6355 0.6578 1
F F5 4 0.3246 0.1126 0.9875 1
F F6 4 0.3540 0.1263 0.4175 1
]
|
1.90580369140282
|
Ricci_MP
|
LiVF5
|
13.886
|
13.766
|
13.6681
|
13.5606
|
mp-574273
|
1
|
288656733562331.8
|
658834026770863.9
|
1080343336939834.4
|
1346614755331740.5
|
data_[Ce8Co20B8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0918]
_cell_length_b [5.0918]
_cell_length_c [19.8396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ce2Co5B2]
_chemical_formula_sum '[Ce8 Co20 B8]'
_cell_volume [445.4553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.3333 0.6667 0.3282 1
Ce Ce1 4 0.3333 0.6667 0.4807 1
Co Co2 12 0.1629 0.3257 0.6054 1
Co Co3 6 0.1674 0.3348 0.7500 1
Co Co4 2 0.0000 0.0000 0.0000 1
B B5 4 0.0000 0.0000 0.1769 1
B B6 4 0.3333 0.6667 0.8253 1
]
|
0.0
|
Ricci_MP
|
Ce2Co5B2
|
14.4604
|
14.8188
|
15.0336
|
15.1292
|
mp-706225
|
0
|
458955425722521.0
|
454008052864957.8
|
411426597512615.2
|
385861003075366.8
|
data_[Sr6La2Mn4W4O24]
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
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7949]
_cell_length_b [5.8174]
_cell_length_c [16.1767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sr3LaMn2(WO6)2]
_chemical_formula_sum '[Sr6 La2 Mn4 W4 O24]'
_cell_volume [545.3282]
_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 0.2331 0.5227 0.0005 1
Sr Sr1 2 0.2410 0.5216 0.4986 1
Sr Sr2 2 0.2587 0.4773 0.7552 1
La La3 2 0.2615 0.4703 0.2414 1
Mn Mn4 2 0.2488 0.9981 0.3745 1
Mn Mn5 2 0.2525 0.0000 0.8775 1
W W6 2 0.2470 0.9988 0.1249 1
W W7 2 0.2498 0.0000 0.6243 1
O O8 2 0.0002 0.7811 0.6037 1
O O9 2 0.0184 0.2791 0.8931 1
O O10 2 0.0337 0.2712 0.1072 1
O O11 2 0.0409 0.2572 0.6019 1
O O12 2 0.1583 0.0118 0.7407 1
O O13 2 0.1726 0.0188 0.2452 1
O O14 2 0.3288 0.9866 0.5069 1
O O15 2 0.3337 0.9865 0.0102 1
O O16 2 0.4596 0.7255 0.1533 1
O O17 2 0.4698 0.7498 0.6486 1
O O18 2 0.4912 0.7113 0.3522 1
O O19 2 0.4960 0.7322 0.8478 1
]
|
1.56420558411631
|
Ricci_MP
|
Sr3LaMn2(WO6)2
|
14.6618
|
14.6571
|
14.6143
|
14.5864
|
mp-775811
|
0
|
443066603259055.7
|
422701444274685.75
|
381575793838143.3
|
330914764366868.75
|
data_[Li4V4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [5.9531]
_cell_length_b [5.9531]
_cell_length_c [8.3208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiVFeO4]
_chemical_formula_sum '[Li4 V4 Fe4 O16]'
_cell_volume [294.8828]
_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 0.2668 0.5000 0.7500 1
V V1 4 0.0000 0.2708 0.5000 1
Fe Fe2 4 0.2435 0.2435 0.1250 1
O O3 8 0.0139 0.2319 0.7344 1
O O4 8 0.2311 0.4828 0.4912 1
]
|
1.1138979983091
|
Ricci_MP
|
LiVFeO4
|
14.6465
|
14.626
|
14.5816
|
14.5197
|
mp-21008
|
0
|
65651817960.94224
|
136500521336436.58
|
676522031720070.0
|
2588665958291106.0
|
data_[Ni3Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5791]
_cell_length_b [3.5791]
_cell_length_c [3.5791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ni3Ge]
_chemical_formula_sum '[Ni3 Ge1]'
_cell_volume [45.8468]
_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
[
Ni Ni0 3 0.0000 0.5000 0.5000 1
Ge Ge1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ni3Ge
|
10.8172
|
14.1351
|
14.8303
|
15.4131
|
mp-505782
|
1
|
263370966608413.1
|
648139990364804.4
|
1084324680143845.2
|
1708673987090707.8
|
data_[Cs8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4250]
_cell_length_b [6.3542]
_cell_length_c [11.1342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2SO4]
_chemical_formula_sum '[Cs8 S4 O16]'
_cell_volume [596.0558]
_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 0.0083 0.7500 0.3030 1
Cs Cs1 4 0.1774 0.2500 0.0888 1
S S2 4 0.2456 0.2500 0.4165 1
O O3 8 0.1945 0.5571 0.8534 1
O O4 4 0.0680 0.2500 0.4151 1
O O5 4 0.1950 0.7500 0.0436 1
]
|
5.01130287442532
|
Ricci_MP
|
Cs2SO4
|
14.4206
|
14.8117
|
15.0352
|
15.2327
|
mp-24447
|
0
|
172356008412303.7
|
128236657805069.88
|
100904623241654.44
|
73872257532608.56
|
data_[Fe4Co4H72N24Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [11.3997]
_cell_length_b [11.3997]
_cell_length_c [11.3997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [FeCoH18(NCl)6]
_chemical_formula_sum '[Fe4 Co4 H72 N24 Cl24]'
_cell_volume [1481.4204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.0000 0.0000 0.5000 1
H H2 24 0.0312 0.1848 0.6256 1
H H3 24 0.0317 0.0697 0.7117 1
H H4 24 0.0993 0.6331 0.1490 1
N N5 24 0.0585 0.0985 0.6305 1
Cl Cl6 24 0.0707 0.6344 0.3522 1
]
|
0.8114026496294101
|
Ricci_MP
|
FeCoH18(NCl)6
|
14.2364
|
14.108
|
14.0039
|
13.8685
|
mp-10033
|
0
|
83841329301558.83
|
247952837162299.4
|
476403744172048.06
|
784645261734520.4
|
data_[Nb2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3628]
_cell_length_b [3.3628]
_cell_length_c [13.2490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NbS2]
_chemical_formula_sum '[Nb2 S4]'
_cell_volume [129.7489]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.2500 1
S S1 4 0.3333 0.6667 0.3682 1
]
|
0.0
|
Ricci_MP
|
NbS2
|
13.9235
|
14.3944
|
14.678
|
14.8947
|
mp-2275
|
0
|
311940608776088.0
|
257294797926377.3
|
218820487636263.03
|
176587209137093.28
|
data_[U4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1969]
_cell_length_b [9.2524]
_cell_length_c [5.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [UF6]
_chemical_formula_sum '[U4 F24]'
_cell_volume [504.1277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.1300 0.2500 0.0808 1
F F1 8 0.0173 0.0932 0.2342 1
F F2 8 0.2437 0.0985 0.9165 1
F F3 4 0.0128 0.2500 0.7762 1
F F4 4 0.2464 0.2500 0.3898 1
]
|
2.79330297599672
|
Ricci_MP
|
UF6
|
14.4941
|
14.4104
|
14.3401
|
14.247
|
mp-23208
|
0
|
47634472450285.48
|
135959667599653.56
|
237349936916294.72
|
293502697480828.94
|
data_[U2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.5176]
_cell_length_b [7.5176]
_cell_length_c [4.2555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [UCl3]
_chemical_formula_sum '[U2 Cl6]'
_cell_volume [208.2721]
_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
[
U U0 2 0.3333 0.6667 0.2500 1
Cl Cl1 6 0.0849 0.3891 0.7500 1
]
|
0.0
|
Ricci_MP
|
UCl3
|
13.6779
|
14.1334
|
14.3754
|
14.4676
|
mp-972889
|
0
|
38909237024800.1
|
193469425182768.25
|
386638622910240.8
|
569309656312343.2
|
data_[Sc2Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.3562]
_cell_length_b [6.3562]
_cell_length_c [5.7465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScSn3]
_chemical_formula_sum '[Sc2 Sn6]'
_cell_volume [201.0621]
_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
[
Sc Sc0 2 0.3333 0.6667 0.7500 1
Sn Sn1 6 0.1679 0.3358 0.2500 1
]
|
0.0
|
Ricci_MP
|
ScSn3
|
13.5901
|
14.2866
|
14.5873
|
14.7553
|
mp-971906
|
0
|
42301207976117.43
|
83699449500857.45
|
84403608522009.23
|
84798842712414.62
|
data_[Tm2Bi6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6740]
_cell_length_b [4.6740]
_cell_length_c [10.9965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [TmBi3]
_chemical_formula_sum '[Tm2 Bi6]'
_cell_volume [240.2306]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.0000 0.0000 0.0000 1
Bi Bi1 4 0.0000 0.5000 0.2500 1
Bi Bi2 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TmBi3
|
13.6264
|
13.9227
|
13.9264
|
13.9284
|
mp-556025
|
0
|
440097343269541.0
|
418412165219296.56
|
362082899942358.1
|
301605046532707.4
|
data_[Mg2H16C4S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P2_1/c]
_cell_length_a [7.9792]
_cell_length_b [9.0925]
_cell_length_c [7.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH8C2S2(NO2)2]
_chemical_formula_sum '[Mg2 H16 C4 S4 N4 O8]'
_cell_volume [497.9954]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1241 0.1942 0.3200 1
H H2 4 0.2085 0.0375 0.3925 1
H H3 4 0.2462 0.0576 0.8446 1
H H4 4 0.3252 0.1205 0.0549 1
C C5 4 0.2690 0.7092 0.1408 1
S S6 4 0.3965 0.5606 0.1892 1
N N7 4 0.1765 0.6839 0.6028 1
O O8 4 0.1152 0.0904 0.2796 1
O O9 4 0.2082 0.1138 0.9341 1
]
|
4.310596134338391
|
Ricci_MP
|
MgH8C2S2(NO2)2
|
14.6435
|
14.6216
|
14.5588
|
14.4794
|
mp-764440
|
0
|
149934600690052.1
|
102940422436326.12
|
113826273399834.52
|
216311085523109.56
|
data_[Cr4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [11.7540]
_cell_length_b [8.2634]
_cell_length_c [10.0840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cr(PO3)4]
_chemical_formula_sum '[Cr4 P16 O48]'
_cell_volume [857.7109]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.4461 0.2500 1
P P1 8 0.0097 0.2439 0.9813 1
P P2 8 0.2005 0.0120 0.1933 1
O O3 8 0.0326 0.2729 0.4020 1
O O4 8 0.0335 0.3825 0.9028 1
O O5 8 0.0874 0.1206 0.6449 1
O O6 8 0.1436 0.1414 0.0574 1
O O7 8 0.1836 0.4341 0.3095 1
O O8 8 0.2300 0.0797 0.3428 1
]
|
0.05630035320634
|
Ricci_MP
|
Cr(PO3)4
|
14.1759
|
14.0126
|
14.0562
|
14.3351
|
mp-778790
|
1
|
323725222246344.94
|
401258913623449.5
|
438131234406681.44
|
452305466918631.6
|
data_[Na2V10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4643]
_cell_length_b [3.0578]
_cell_length_c [7.2567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaV5O8]
_chemical_formula_sum '[Na2 V10 O16]'
_cell_volume [329.5248]
_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 0.0000 0.5000 1
V V1 4 0.1537 0.0000 0.9289 1
V V2 4 0.2018 0.0000 0.3321 1
V V3 2 0.0000 0.5000 0.0000 1
O O4 4 0.0756 0.5000 0.8012 1
O O5 4 0.0817 0.0000 0.1240 1
O O6 4 0.1737 0.5000 0.4814 1
O O7 4 0.2306 0.5000 0.1424 1
]
|
1.3245005036935702
|
Ricci_MP
|
NaV5O8
|
14.5102
|
14.6034
|
14.6416
|
14.6554
|
mp-971754
|
1
|
1146659532685237.5
|
2122422722176948.0
|
3008246182517949.0
|
4215456964652135.0
|
data_[V8Re4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Re 1.9000 1.3500 0.7125
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1248]
_cell_length_b [6.1248]
_cell_length_c [6.1248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [V2ReW]
_chemical_formula_sum '[V8 Re4 W4]'
_cell_volume [229.7580]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.2500 0.2500 0.2500 1
Re Re1 4 0.0000 0.0000 0.0000 1
W W2 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
V2ReW
|
15.0594
|
15.3268
|
15.4783
|
15.6248
|
mp-505104
|
1
|
393343758750513.8
|
632857843140755.4
|
600112019757219.1
|
430346127796569.0
|
data_[Cu6Bi2Se4Cl2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
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 [Pmmn]
_cell_length_a [6.4214]
_cell_length_b [9.7591]
_cell_length_c [7.3213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cu3BiSe2ClO8]
_chemical_formula_sum '[Cu6 Bi2 Se4 Cl2 O16]'
_cell_volume [458.8004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2500 0.2500 0.0000 1
Cu Cu1 2 0.0000 0.0000 0.7935 1
Bi Bi2 2 0.0000 0.0000 0.2476 1
Se Se3 4 0.0000 0.3072 0.6089 1
Cl Cl4 2 0.0000 0.5000 0.1512 1
O O5 8 0.2114 0.3341 0.7547 1
O O6 4 0.0000 0.1321 0.5876 1
O O7 4 0.0000 0.1364 0.9912 1
]
|
0.0
|
Ricci_MP
|
Cu3BiSe2ClO8
|
14.5948
|
14.8013
|
14.7782
|
14.6338
|
mp-571662
|
0
|
638079509109417.6
|
582520800555752.9
|
517566418648693.3
|
440374039081258.7
|
data_[K4La4P8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6414]
_cell_length_b [7.9459]
_cell_length_c [12.0140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLa(PSe3)2]
_chemical_formula_sum '[K4 La4 P8 Se24]'
_cell_volume [1138.2936]
_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 0.1284 0.0880 0.3738 1
La La1 4 0.3511 0.6033 0.5964 1
P P2 4 0.2110 0.6163 0.2676 1
P P3 4 0.3247 0.0968 0.7532 1
Se Se4 4 0.1120 0.5194 0.3723 1
Se Se5 4 0.1301 0.7125 0.0864 1
Se Se6 4 0.2157 0.2118 0.1393 1
Se Se7 4 0.3295 0.6893 0.8661 1
Se Se8 4 0.4117 0.1896 0.9349 1
Se Se9 4 0.4476 0.5271 0.1823 1
]
|
1.95169569028271
|
Ricci_MP
|
KLa(PSe3)2
|
14.8049
|
14.7653
|
14.714
|
14.6438
|
mp-542565
|
1
|
42048641905385.09
|
58838523237628.69
|
76222906734706.64
|
90276868625780.7
|
data_[Nd6Sb10Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.4944]
_cell_length_b [13.5918]
_cell_length_c [10.1262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Nd3Sb5Pd6]
_chemical_formula_sum '[Nd6 Sb10 Pd12]'
_cell_volume [618.5872]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.3235 0.7550 1
Nd Nd1 2 0.0000 0.0000 0.7566 1
Sb Sb2 4 0.0000 0.1264 0.4762 1
Sb Sb3 4 0.0000 0.3373 0.1372 1
Sb Sb4 2 0.0000 0.0000 0.1731 1
Pd Pd5 4 0.0000 0.1600 0.0097 1
Pd Pd6 4 0.0000 0.3178 0.3973 1
Pd Pd7 2 0.0000 0.5000 0.5275 1
Pd Pd8 2 0.0000 0.5000 0.9815 1
]
|
0.0
|
Ricci_MP
|
Nd3Sb5Pd6
|
13.6238
|
13.7697
|
13.8821
|
13.9556
|
mp-20586
|
0
|
34521438191516.33
|
94396306653982.31
|
157936706310212.94
|
286989291661600.25
|
data_[V4Co8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6568]
_cell_length_b [5.6568]
_cell_length_c [5.6568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [VCo2Si]
_chemical_formula_sum '[V4 Co8 Si4]'
_cell_volume [181.0145]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.0000 1
Co Co1 8 0.2500 0.2500 0.2500 1
Si Si2 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
VCo2Si
|
13.5381
|
13.975
|
14.1985
|
14.4579
|
mp-557076
|
0
|
704334430645775.4
|
680833389179272.0
|
587320784588607.4
|
471463106194263.5
|
data_[Si36O72]
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 [R-3c]
_cell_length_a [8.0548]
_cell_length_b [8.0548]
_cell_length_c [29.5968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si36 O72]'
_cell_volume [1662.9757]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 36 0.0764 0.2432 0.3825 1
O O1 36 0.0661 0.8588 0.1109 1
O O2 18 0.0000 0.2559 0.7500 1
O O3 18 0.0000 0.5000 0.0000 1
]
|
4.03580197442818
|
Ricci_MP
|
SiO2
|
14.8478
|
14.833
|
14.7689
|
14.6734
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.