Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Nb4Te17I4 | data_[Nb16Te68I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7080]
_cell_length_b [8.5682]
_cell_length_c [27.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb4Te17I4]
_chemical_formula_sum '[Nb16 Te68 I16]'
_cell_volume [3753.4881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.0773 0.3030 0.8283 1
Nb Nb1 8 0.1906 0.2843 0.9425 1
Te Te2 8 0.0287 0.1238 0.9004 1
Te Te3 8 0.0618 0.4817 0.4075 1
Te Te4 8 0.0768 0.0374 0.3214 1
Te Te5 8 0.0961 0.2910 0.7247 1
Te Te6 8 0.1320 0.2069 0.0297 1
Te Te7 8 0.1992 0.4674 0.3675 1
Te Te8 8 0.2224 0.0167 0.4900 1
Te Te9 8 0.2254 0.1296 0.8542 1
Te Te10 4 0.0000 0.4553 0.2500 1
I I11 8 0.1051 0.3674 0.5557 1
I I12 8 0.1471 0.0519 0.2052 1
] | 0.976 | 0.266 | 0.3105 | 0.1917 |
MP | LiScP2O7 | data_[Li2Sc2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0152]
_cell_length_b [8.5220]
_cell_length_c [7.1160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiScP2O7]
_chemical_formula_sum '[Li2 Sc2 P4 O14]'
_cell_volume [287.7113]
_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 0.1830 0.3537 0.6589 1
Sc Sc1 2 0.2113 0.0008 0.7318 1
P P2 2 0.2197 0.2871 0.0801 1
P P3 2 0.4010 0.6793 0.5326 1
O O4 2 0.0359 0.8302 0.8613 1
O O5 2 0.1440 0.2026 0.8793 1
O O6 2 0.1982 0.5392 0.4941 1
O O7 2 0.2421 0.8359 0.5154 1
O O8 2 0.4020 0.1771 0.5928 1
O O9 2 0.4039 0.1578 0.2374 1
O O10 2 0.4066 0.4294 0.0822 1
] | 4.765 | 0.0 | 0.6611 | 0.0 |
MP | K3Cr2(AsO4)3 | data_[K24Cr16As24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.8120]
_cell_length_b [12.8120]
_cell_length_c [12.8120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [K3Cr2(AsO4)3]
_chemical_formula_sum '[K24 Cr16 As24 O96]'
_cell_volume [2103.0440]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 24 0.0000 0.2500 0.1250 1
Cr Cr1 16 0.0000 0.0000 0.0000 1
As As2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0426 0.1495 0.9549 1
] | 2.338 | 0.064 | 0.4902 | 0.0659 |
MP | Mg3(GaN2)2 | data_[Mg12Ga8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.3271]
_cell_length_b [10.3510]
_cell_length_c [8.2909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Mg3(GaN2)2]
_chemical_formula_sum '[Mg12 Ga8 N16]'
_cell_volume [457.1674]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1644 0.1712 0.6090 1
Mg Mg1 4 0.2500 0.0000 0.9461 1
Ga Ga2 4 0.2106 0.2500 0.2500 1
Ga Ga3 4 0.2500 0.0000 0.2916 1
N N4 8 0.0294 0.6201 0.3464 1
N N5 8 0.0374 0.1309 0.3836 1
] | 1.417 | 0.197 | 0.382 | 0.1543 |
MP | InMoHSeO7 | data_[In8Mo8H8Se8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.8176]
_cell_length_b [5.7114]
_cell_length_c [14.1251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.2591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [InMoHSeO7]
_chemical_formula_sum '[In8 Mo8 H8 Se8 O56]'
_cell_volume [1242.9657]
_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
[
In In0 8 0.2314 0.3486 0.0943 1
Mo Mo1 8 0.1040 0.3589 0.2991 1
H H2 8 0.0241 0.2264 0.8240 1
Se Se3 8 0.1205 0.8488 0.0697 1
O O4 8 0.0681 0.4334 0.1514 1
O O5 8 0.1232 0.8942 0.5082 1
O O6 8 0.1370 0.3659 0.4972 1
O O7 8 0.1653 0.1024 0.3387 1
O O8 8 0.1870 0.3988 0.9010 1
O O9 8 0.2227 0.8356 0.2189 1
O O10 4 0.0000 0.2198 0.2500 1
O O11 4 0.0000 0.3285 0.7500 1
] | 3.14 | 0.01 | 0.5591 | 0.0152 |
MP | K2Zn3S4 | data_[K8Zn12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7609]
_cell_length_b [10.0405]
_cell_length_c [6.2166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Zn3S4]
_chemical_formula_sum '[K8 Zn12 S16]'
_cell_volume [858.9221]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
K K1 4 0.0350 0.7500 0.5225 1
Zn Zn2 8 0.2456 0.5986 0.8364 1
Zn Zn3 4 0.2071 0.2500 0.7644 1
S S4 8 0.1484 0.0390 0.6206 1
S S5 4 0.1448 0.7500 0.0554 1
S S6 4 0.1606 0.2500 0.1254 1
] | 2.43 | 0.004 | 0.499 | 0.0073 |
MP | Nd3Fe5O12 | data_[Nd24Fe40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.7814]
_cell_length_b [12.7814]
_cell_length_c [12.7814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Nd3Fe5O12]
_chemical_formula_sum '[Nd24 Fe40 O96]'
_cell_volume [2088.0132]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 24 0.0000 0.2500 0.1250 1
Fe Fe1 24 0.0000 0.2500 0.3750 1
Fe Fe2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0284 0.0544 0.6496 1
] | 1.833 | 0.013 | 0.4361 | 0.0188 |
MP | LiMgCr3Se2(SO6)4 | data_[Li1Mg1Cr3Se2S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4225]
_cell_length_b [8.4310]
_cell_length_c [8.9517]
_cell_angle_alpha [62.5712]
_cell_angle_beta [62.5041]
_cell_angle_gamma [60.5110]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMgCr3Se2(SO6)4]
_chemical_formula_sum '[Li1 Mg1 Cr3 Se2 S4 O24]'
_cell_volume [467.8552]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5767 0.2379 0.3718 1
Mg Mg1 1 0.8571 0.8465 0.4375 1
Cr Cr2 1 0.1545 0.1524 0.5453 1
Cr Cr3 1 0.3547 0.3492 0.9355 1
Cr Cr4 1 0.6434 0.6493 0.0677 1
Se Se5 1 0.0458 0.7464 0.7475 1
Se Se6 1 0.7466 0.4619 0.7456 1
S S7 1 0.2568 0.5350 0.2455 1
S S8 1 0.4594 0.0416 0.7492 1
S S9 1 0.5290 0.9639 0.2525 1
S S10 1 0.9608 0.2550 0.2522 1
O O11 1 0.0093 0.9747 0.7055 1
O O12 1 0.0264 0.7052 0.5952 1
O O13 1 0.0585 0.6599 0.2935 1
O O14 1 0.1013 0.3077 0.0804 1
O O15 1 0.2645 0.6071 0.7672 1
O O16 1 0.2966 0.3420 0.3882 1
O O17 1 0.3078 0.5039 0.0776 1
O O18 1 0.3245 0.0170 0.7055 1
O O19 1 0.3420 0.9782 0.3957 1
O O20 1 0.3679 0.2317 0.7780 1
O O21 1 0.3889 0.6144 0.2304 1
O O22 1 0.4950 0.8890 0.9130 1
O O23 1 0.5015 0.1062 0.0825 1
O O24 1 0.6141 0.3512 0.7692 1
O O25 1 0.6145 0.7697 0.2364 1
O O26 1 0.6394 0.0383 0.5988 1
O O27 1 0.6581 0.9979 0.2958 1
O O28 1 0.6950 0.4774 0.9445 1
O O29 1 0.7021 0.6703 0.5932 1
O O30 1 0.7606 0.3857 0.2401 1
O O31 1 0.8857 0.6971 0.9457 1
O O32 1 0.9756 0.0589 0.2971 1
O O33 1 0.9766 0.3175 0.7034 1
O O34 1 0.9808 0.2865 0.3926 1
] | 2.521 | 0.002 | 0.5075 | 0.0042 |
MP | Cs3MnI5 | data_[Cs12Mn4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.4603]
_cell_length_b [10.4603]
_cell_length_c [16.7987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3MnI5]
_chemical_formula_sum '[Cs12 Mn4 I20]'
_cell_volume [1838.0780]
_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 0.1562 0.3438 0.5000 1
Cs Cs1 4 0.0000 0.0000 0.2500 1
Mn Mn2 4 0.0000 0.5000 0.2500 1
I I3 16 0.1456 0.3544 0.1545 1
I I4 4 0.0000 0.0000 0.0000 1
] | 1.982 | 0.0 | 0.4532 | 0.0 |
MP | LiNO3 | data_[Li6N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.7650]
_cell_length_b [4.7650]
_cell_length_c [15.4077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiNO3]
_chemical_formula_sum '[Li6 N6 O18]'
_cell_volume [302.9698]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.0000 1
N N1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.7342 0.7500 1
] | 2.937 | 0.0 | 0.5432 | 0.0 |
MP | VFeO4 | data_[V6Fe6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [6.7794]
_cell_length_b [8.0937]
_cell_length_c [9.3932]
_cell_angle_alpha [96.4340]
_cell_angle_beta [106.5717]
_cell_angle_gamma [101.5599]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VFeO4]
_chemical_formula_sum '[V6 Fe6 O24]'
_cell_volume [476.0525]
_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
[
V V0 2 0.0058 0.9986 0.2622 1
V V1 2 0.1989 0.5982 0.3498 1
V V2 2 0.4754 0.6943 0.8717 1
Fe Fe3 2 0.0289 0.6935 0.9891 1
Fe Fe4 2 0.2483 0.2993 0.5917 1
Fe Fe5 2 0.4641 0.8883 0.2133 1
O O6 2 0.0482 0.6986 0.4300 1
O O7 2 0.0513 0.8519 0.8443 1
O O8 2 0.0565 0.5277 0.1511 1
O O9 2 0.1515 0.8761 0.1788 1
O O10 2 0.1606 0.0968 0.4381 1
O O11 2 0.2402 0.1377 0.7337 1
O O12 2 0.2565 0.4333 0.4361 1
O O13 2 0.2650 0.3006 0.0373 1
O O14 2 0.3504 0.5064 0.7469 1
O O15 2 0.3541 0.7265 0.0198 1
O O16 2 0.4540 0.7376 0.3651 1
O O17 2 0.4714 0.8715 0.7819 1
] | 0.084 | 0.019 | 0.0563 | 0.0254 |
MP | Sr3GeO5 | data_[Sr12Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4cm]
_cell_length_a [6.9795]
_cell_length_b [6.9795]
_cell_length_c [11.3527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [Sr3GeO5]
_chemical_formula_sum '[Sr12 Ge4 O20]'
_cell_volume [553.0287]
_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 8 0.1824 0.3176 0.2511 1
Sr Sr1 4 0.0000 0.0000 0.0053 1
Ge Ge2 4 0.0000 0.5000 0.4995 1
O O3 8 0.1408 0.3592 0.9008 1
O O4 8 0.1410 0.3590 0.5960 1
O O5 4 0.0000 0.0000 0.2428 1
] | 2.774 | 0.036 | 0.5298 | 0.042 |
MP | Gd2P4O13 | data_[Gd8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9791]
_cell_length_b [9.7632]
_cell_length_c [14.0518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd2P4O13]
_chemical_formula_sum '[Gd8 P16 O52]'
_cell_volume [1180.2064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0222 0.0049 0.7209 1
Gd Gd1 4 0.4490 0.5009 0.2364 1
P P2 4 0.1500 0.2394 0.9385 1
P P3 4 0.2175 0.2073 0.1562 1
P P4 4 0.2883 0.7329 0.8471 1
P P5 4 0.4931 0.2484 0.9415 1
O O6 4 0.0497 0.1350 0.4141 1
O O7 4 0.1146 0.1242 0.8648 1
O O8 4 0.1223 0.1313 0.2122 1
O O9 4 0.1328 0.1774 0.0399 1
O O10 4 0.1432 0.6690 0.8625 1
O O11 4 0.2168 0.1347 0.6706 1
O O12 4 0.2525 0.6363 0.2815 1
O O13 4 0.3295 0.2104 0.4629 1
O O14 4 0.3820 0.1537 0.1760 1
O O15 4 0.3841 0.6304 0.8089 1
O O16 4 0.3962 0.7064 0.4522 1
O O17 4 0.4439 0.6266 0.0960 1
O O18 4 0.4693 0.1223 0.8782 1
] | 3.26 | 0.019 | 0.5681 | 0.0254 |
MP | Dy2Be2GeO7 | data_[Dy4Be4Ge2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.4477]
_cell_length_b [7.4477]
_cell_length_c [4.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Dy2Be2GeO7]
_chemical_formula_sum '[Dy4 Be4 Ge2 O14]'
_cell_volume [267.6620]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1581 0.6581 0.4940 1
Be Be1 4 0.1349 0.3651 0.9522 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0821 0.1714 0.7835 1
O O4 4 0.1420 0.3580 0.2816 1
O O5 2 0.0000 0.5000 0.8126 1
] | 4.469 | 0.0 | 0.6451 | 0.0 |
MP | Ba2LiCd | data_[Ba4Li2Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.7344]
_cell_length_b [14.4790]
_cell_length_c [19.5348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2LiCd]
_chemical_formula_sum '[Ba4 Li2 Cd2]'
_cell_volume [3884.6870]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2573 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Cd Cd2 2 0.0000 0.5000 0.0000 1
] | 0.115 | 1.342 | 0.0716 | 0.5352 |
MP | ClO3 | data_[Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.7775]
_cell_length_b [9.0882]
_cell_length_c [10.2861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [ClO3]
_chemical_formula_sum '[Cl8 O24]'
_cell_volume [522.6660]
_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
[
Cl Cl0 4 0.2456 0.4320 0.6418 1
Cl Cl1 4 0.2525 0.0616 0.8766 1
O O2 4 0.0247 0.4435 0.6828 1
O O3 4 0.1719 0.1828 0.9437 1
O O4 4 0.1890 0.4270 0.4930 1
O O5 4 0.2178 0.0846 0.4219 1
O O6 4 0.3810 0.3030 0.6974 1
O O7 4 0.3944 0.4348 0.1845 1
] | 1.21 | 0.0 | 0.3507 | 0.0 |
MP | CsCu2I3 | data_[Cs4Cu8I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.4975]
_cell_length_b [13.8334]
_cell_length_c [6.0836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsCu2I3]
_chemical_formula_sum '[Cs4 Cu8 I12]'
_cell_volume [883.4363]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3278 0.7500 1
Cu Cu1 8 0.1375 0.0000 0.0000 1
I I2 8 0.2236 0.3845 0.2500 1
I I3 4 0.0000 0.1205 0.2500 1
] | 1.9 | 0.011 | 0.4439 | 0.0164 |
MP | Li2B2S5 | data_[Li8B8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [15.9501]
_cell_length_b [6.5770]
_cell_length_c [7.0060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li2B2S5]
_chemical_formula_sum '[Li8 B8 S20]'
_cell_volume [734.9511]
_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 0.2331 0.0000 0.0000 1
B B1 8 0.0875 0.3550 0.7500 1
S S2 8 0.0653 0.3755 0.2500 1
S S3 8 0.1960 0.2736 0.7500 1
S S4 4 0.0000 0.1786 0.7500 1
] | 2.443 | 0.0 | 0.5003 | 0.0 |
MP | Na2P4Pd3O14 | data_[Na8P16Pd12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [9.6952]
_cell_length_b [9.6952]
_cell_length_c [13.6006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Na2P4Pd3O14]
_chemical_formula_sum '[Na8 P16 Pd12 O56]'
_cell_volume [1278.4206]
_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 0.1140 0.6140 0.2500 1
P P1 16 0.1520 0.2703 0.3946 1
Pd Pd2 8 0.0595 0.6843 0.0000 1
Pd Pd3 4 0.0000 0.0000 0.3166 1
O O4 16 0.0640 0.2026 0.3143 1
O O5 16 0.0724 0.3689 0.1126 1
O O6 16 0.1963 0.7242 0.1104 1
O O7 8 0.0918 0.2202 0.5000 1
] | 0.681 | 0.0 | 0.25 | 0.0 |
MP | YB6(HO4)3 | data_[Y6B36H18O72]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.5278]
_cell_length_b [8.5278]
_cell_length_c [20.6137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [YB6(HO4)3]
_chemical_formula_sum '[Y6 B36 H18 O72]'
_cell_volume [1298.2653]
_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
[
Y Y0 6 0.0000 0.0000 0.0344 1
B B1 18 0.0105 0.2444 0.9010 1
B B2 18 0.0432 0.3723 0.1183 1
H H3 18 0.2158 0.4321 0.3163 1
O O4 18 0.0016 0.5310 0.5680 1
O O5 18 0.0133 0.4217 0.1840 1
O O6 18 0.1576 0.4341 0.7752 1
O O7 18 0.1998 0.4446 0.6188 1
] | 6.152 | 0.0 | 0.7254 | 0.0 |
MP | LiBiO2 | data_[Li8Bi8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.1853]
_cell_length_b [5.2367]
_cell_length_c [4.9787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiBiO2]
_chemical_formula_sum '[Li8 Bi8 O16]'
_cell_volume [483.6993]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2497 0.0006 0.9999 1
Bi Bi1 8 0.0908 0.2400 0.5963 1
O O2 8 0.0817 0.1687 0.0236 1
O O3 8 0.2029 0.2505 0.7029 1
] | 2.522 | 0.0 | 0.5076 | 0.0 |
MP | CaAl2Si2(WO2)4 | data_[Ca4Al8Si8W16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
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 [10.3027]
_cell_length_b [10.4299]
_cell_length_c [10.7762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaAl2Si2(WO2)4]
_chemical_formula_sum '[Ca4 Al8 Si8 W16 O32]'
_cell_volume [1156.6652]
_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 2 0.3315 0.0740 0.4519 1
Ca Ca1 2 0.3348 0.4076 0.9537 1
Al Al2 2 0.0852 0.8475 0.8905 1
Al Al3 2 0.0869 0.6253 0.3897 1
Al Al4 2 0.4189 0.8383 0.6161 1
Al Al5 2 0.4198 0.6444 0.1168 1
Si Si6 2 0.1023 0.8657 0.5940 1
Si Si7 2 0.1037 0.6055 0.0943 1
Si Si8 2 0.3984 0.8792 0.9118 1
Si Si9 2 0.4045 0.6083 0.4109 1
W W10 2 0.0498 0.1107 0.3019 1
W W11 2 0.0506 0.3595 0.8073 1
W W12 2 0.1721 0.3023 0.5523 1
W W13 2 0.1742 0.1815 0.0447 1
W W14 2 0.2411 0.5473 0.7086 1
W W15 2 0.2445 0.9208 0.2085 1
W W16 2 0.4521 0.1241 0.1861 1
W W17 2 0.4584 0.3743 0.6917 1
O O18 2 0.0203 0.9979 0.5870 1
O O19 2 0.0276 0.4690 0.0846 1
O O20 2 0.0474 0.7627 0.4850 1
O O21 2 0.0519 0.7058 0.9818 1
O O22 2 0.0686 0.6743 0.2283 1
O O23 2 0.0782 0.7927 0.7295 1
O O24 2 0.2447 0.9013 0.9184 1
O O25 2 0.2504 0.5855 0.4176 1
O O26 2 0.2580 0.8914 0.5780 1
O O27 2 0.2605 0.5848 0.0827 1
O O28 2 0.4385 0.8113 0.7792 1
O O29 2 0.4459 0.6759 0.2783 1
O O30 2 0.4529 0.7829 0.0260 1
O O31 2 0.4624 0.7054 0.5226 1
O O32 2 0.4886 0.0086 0.9262 1
O O33 2 0.4940 0.4779 0.4251 1
] | 0.053 | 1.26 | 0.0394 | 0.5172 |
MP | Cs3SbH2S4O | data_[Cs12Sb4H8S16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0265]
_cell_length_b [10.2064]
_cell_length_c [16.3270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3SbH2S4O]
_chemical_formula_sum '[Cs12 Sb4 H8 S16 O4]'
_cell_volume [1347.6920]
_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 0.1013 0.6311 0.2035 1
Cs Cs1 4 0.2840 0.5784 0.5468 1
Cs Cs2 4 0.4235 0.0836 0.5795 1
Sb Sb3 4 0.2478 0.2081 0.2255 1
H H4 4 0.1293 0.6557 0.9066 1
H H5 4 0.1855 0.5976 0.8418 1
S S6 4 0.0715 0.1695 0.5742 1
S S7 4 0.1200 0.0016 0.1998 1
S S8 4 0.2839 0.1831 0.8641 1
S S9 4 0.4963 0.6731 0.2484 1
O O10 4 0.2262 0.6490 0.9041 1
] | 2.197 | 0.002 | 0.4761 | 0.0042 |
MP | Gd8Zr7O26 | data_[Gd16Zr14O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0354]
_cell_length_b [7.6136]
_cell_length_c [13.0484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Gd8Zr7O26]
_chemical_formula_sum '[Gd16 Zr14 O52]'
_cell_volume [1202.4849]
_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
[
Gd Gd0 4 0.2413 0.0000 0.2467 1
Gd Gd1 4 0.2500 0.2500 0.0000 1
Gd Gd2 4 0.2500 0.2500 0.5000 1
Gd Gd3 2 0.0000 0.0000 0.0000 1
Gd Gd4 2 0.0000 0.5000 0.5000 1
Zr Zr5 8 0.0137 0.2512 0.7674 1
Zr Zr6 4 0.2442 0.5000 0.2630 1
Zr Zr7 2 0.0000 0.0000 0.5000 1
O O8 8 0.0379 0.2114 0.4147 1
O O9 8 0.0626 0.2768 0.9305 1
O O10 8 0.1613 0.2867 0.2899 1
O O11 8 0.1857 0.1895 0.8066 1
O O12 4 0.0437 0.0000 0.2018 1
O O13 4 0.0584 0.5000 0.7181 1
O O14 4 0.1749 0.0000 0.5759 1
O O15 4 0.1894 0.5000 0.5614 1
O O16 4 0.1956 0.0000 0.0646 1
] | 2.186 | 0.103 | 0.475 | 0.095 |
MP | Na4Zn3S5 | data_[Na16Zn12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1888]
_cell_length_b [3.9314]
_cell_length_c [18.8750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na4Zn3S5]
_chemical_formula_sum '[Na16 Zn12 S20]'
_cell_volume [978.6663]
_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 0.0023 0.7500 0.7648 1
Na Na1 4 0.0075 0.2500 0.5828 1
Na Na2 4 0.1094 0.2500 0.0494 1
Na Na3 4 0.2268 0.7500 0.6662 1
Zn Zn4 4 0.0759 0.2500 0.8688 1
Zn Zn5 4 0.1807 0.7500 0.2830 1
Zn Zn6 4 0.2093 0.2500 0.4590 1
S S7 4 0.1069 0.7500 0.1615 1
S S8 4 0.1117 0.7500 0.9367 1
S S9 4 0.1251 0.2500 0.3467 1
S S10 4 0.1483 0.2500 0.7548 1
S S11 4 0.1573 0.7500 0.5226 1
] | 1.91 | 0.002 | 0.445 | 0.0042 |
MP | RbSrCl3 | data_[Rb1Sr1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6963]
_cell_length_b [5.6963]
_cell_length_c [5.6963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbSrCl3]
_chemical_formula_sum '[Rb1 Sr1 Cl3]'
_cell_volume [184.8330]
_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
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
Cl Cl2 3 0.0000 0.0000 0.5000 1
] | 4.626 | 0.041 | 0.6537 | 0.0465 |
MP | BaNa2Sr6Al6(OF16)2 | data_[Ba2Na4Sr12Al12O4F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.4275]
_cell_length_b [11.1596]
_cell_length_c [7.3480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaNa2Sr6Al6(OF16)2]
_chemical_formula_sum '[Ba2 Na4 Sr12 Al12 O4 F64]'
_cell_volume [1320.0378]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2378 0.5000 0.8676 1
Na Na1 2 0.0000 0.5000 0.4993 1
Na Na2 2 0.4996 0.0000 0.0017 1
Sr Sr3 4 0.1486 0.2978 0.3049 1
Sr Sr4 4 0.3519 0.2004 0.6960 1
Sr Sr5 2 0.0005 0.0000 0.0015 1
Sr Sr6 2 0.2598 0.0000 0.1145 1
Al Al7 4 0.1080 0.2409 0.7973 1
Al Al8 4 0.3917 0.2548 0.2038 1
Al Al9 2 0.1652 0.0000 0.5421 1
Al Al10 2 0.3358 0.5000 0.4559 1
O O11 2 0.0862 0.5000 0.2842 1
O O12 2 0.4148 0.0000 0.7180 1
F F13 4 0.0014 0.2288 0.2118 1
F F14 4 0.0956 0.3511 0.6104 1
F F15 4 0.1033 0.1167 0.6266 1
F F16 4 0.1139 0.3637 0.9683 1
F F17 4 0.1284 0.1304 0.9925 1
F F18 4 0.2191 0.2533 0.8092 1
F F19 4 0.2275 0.1144 0.4536 1
F F20 4 0.2738 0.3835 0.5439 1
F F21 4 0.2804 0.2411 0.1889 1
F F22 4 0.3750 0.3636 0.0085 1
F F23 4 0.3824 0.1293 0.0348 1
F F24 4 0.3965 0.3821 0.3712 1
F F25 4 0.4047 0.1476 0.3935 1
F F26 4 0.4986 0.2769 0.7903 1
F F27 2 0.0965 0.0000 0.3169 1
F F28 2 0.2403 0.0000 0.7624 1
F F29 2 0.2590 0.5000 0.2417 1
F F30 2 0.4028 0.5000 0.6833 1
] | 0.847 | 0.068 | 0.2856 | 0.069 |
MP | CsCrF4 | data_[Cs3Cr3F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.8403]
_cell_length_b [9.8403]
_cell_length_c [3.9642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CsCrF4]
_chemical_formula_sum '[Cs3 Cr3 F12]'
_cell_volume [332.4316]
_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
[
Cs Cs0 3 0.0000 0.5716 0.5000 1
Cr Cr1 3 0.0000 0.2240 0.0000 1
F F2 6 0.1599 0.4376 0.0000 1
F F3 3 0.0000 0.2187 0.5000 1
F F4 3 0.0000 0.8311 0.0000 1
] | 2.861 | 0.0 | 0.537 | 0.0 |
MP | MoP3Pb2O11 | data_[Mo4P12Pb8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
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 [6.6514]
_cell_length_b [7.2045]
_cell_length_c [20.4131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoP3Pb2O11]
_chemical_formula_sum '[Mo4 P12 Pb8 O44]'
_cell_volume [964.2954]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.0500 0.6297 0.3776 1
P P1 4 0.1826 0.5332 0.7734 1
P P2 4 0.1843 0.6925 0.5451 1
P P3 4 0.4297 0.1445 0.0887 1
Pb Pb4 4 0.3267 0.1184 0.4242 1
Pb Pb5 4 0.3308 0.0182 0.7287 1
O O6 4 0.0041 0.6326 0.5792 1
O O7 4 0.0057 0.5158 0.2799 1
O O8 4 0.0895 0.6020 0.8352 1
O O9 4 0.1083 0.7393 0.9742 1
O O10 4 0.2781 0.1826 0.1368 1
O O11 4 0.3148 0.1397 0.2972 1
O O12 4 0.3181 0.5057 0.5354 1
O O13 4 0.3204 0.6788 0.7480 1
O O14 4 0.3243 0.6719 0.0879 1
O O15 4 0.3707 0.5555 0.3746 1
O O16 4 0.4705 0.1867 0.5479 1
] | 3.562 | 0.0 | 0.5894 | 0.0 |
MP | K2BrCl | data_[K6Br3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6220]
_cell_length_b [4.6220]
_cell_length_c [22.6788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2BrCl]
_chemical_formula_sum '[K6 Br3 Cl3]'
_cell_volume [419.5692]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2536 1
Br Br1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
] | 4.487 | 0.003 | 0.6461 | 0.0058 |
MP | Ca2SnHg | data_[Ca8Sn4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6978]
_cell_length_b [7.6978]
_cell_length_c [7.6978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2SnHg]
_chemical_formula_sum '[Ca8 Sn4 Hg4]'
_cell_volume [456.1372]
_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 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.0000 0.5000 1
] | 0.149 | 0.0 | 0.087 | 0.0 |
MP | BaCdO2 | data_[Ba4Cd4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2602]
_cell_length_b [3.7196]
_cell_length_c [12.1891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCdO2]
_chemical_formula_sum '[Ba4 Cd4 O8]'
_cell_volume [283.8261]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1033 0.7500 0.8564 1
Cd Cd1 4 0.0942 0.2500 0.6060 1
O O2 4 0.1410 0.7500 0.2522 1
O O3 4 0.2228 0.7500 0.5183 1
] | 0.975 | 0.0 | 0.3103 | 0.0 |
MP | LiV3OF11 | data_[Li2V6O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4028]
_cell_length_b [5.2538]
_cell_length_c [15.6169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiV3OF11]
_chemical_formula_sum '[Li2 V6 O2 F22]'
_cell_volume [436.7929]
_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 0.2905 0.7197 0.0079 1
V V1 2 0.0979 0.9917 0.1739 1
V V2 2 0.2501 0.5006 0.5001 1
V V3 2 0.4246 0.0258 0.8254 1
O O4 2 0.3611 0.7783 0.1452 1
F F5 2 0.0203 0.0726 0.0554 1
F F6 2 0.0405 0.8060 0.4767 1
F F7 2 0.1263 0.2024 0.8529 1
F F8 2 0.1377 0.9248 0.2852 1
F F9 2 0.1795 0.4174 0.3890 1
F F10 2 0.1969 0.7123 0.8172 1
F F11 2 0.3131 0.2852 0.1953 1
F F12 2 0.3244 0.5861 0.6110 1
F F13 2 0.3269 0.0748 0.7116 1
F F14 2 0.4589 0.1953 0.5233 1
F F15 2 0.4881 0.9318 0.9507 1
] | 1.465 | 0.031 | 0.3888 | 0.0374 |
MP | MnH4(SO5)2 | data_[Mn2H8S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2309]
_cell_length_b [7.5803]
_cell_length_c [10.2242]
_cell_angle_alpha [70.4026]
_cell_angle_beta [73.0764]
_cell_angle_gamma [66.1675]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH4(SO5)2]
_chemical_formula_sum '[Mn2 H8 S4 O20]'
_cell_volume [409.3075]
_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 0.4777 0.0218 0.2472 1
H H1 2 0.0501 0.2780 0.2952 1
H H2 2 0.2361 0.3992 0.2011 1
H H3 2 0.2560 0.2970 0.8070 1
H H4 2 0.2592 0.3118 0.6388 1
S S5 2 0.3941 0.7719 0.5696 1
S S6 2 0.4090 0.7590 0.0859 1
O O7 2 0.2060 0.2711 0.2277 1
O O8 2 0.2245 0.6661 0.6149 1
O O9 2 0.2511 0.2271 0.7385 1
O O10 2 0.2633 0.6335 0.1362 1
O O11 2 0.3133 0.9038 0.1810 1
O O12 2 0.3199 0.9408 0.4399 1
O O13 2 0.3345 0.3456 0.9188 1
O O14 2 0.3448 0.8721 0.6867 1
O O15 2 0.3550 0.8878 0.9408 1
O O16 2 0.3558 0.3490 0.4611 1
] | 0.762 | 0.021 | 0.2679 | 0.0275 |
MP | CdH16C4S4(N5O3)2 | data_[Cd4H64C16S16N40O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [13.1027]
_cell_length_b [9.3688]
_cell_length_c [16.1620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH16C4S4(N5O3)2]
_chemical_formula_sum '[Cd4 H64 C16 S16 N40 O24]'
_cell_volume [1982.7563]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2543 0.0380 0.0468 1
H H1 4 0.0035 0.1950 0.3874 1
H H2 4 0.0098 0.6313 0.5727 1
H H3 4 0.1063 0.0343 0.4611 1
H H4 4 0.1159 0.5203 0.2880 1
H H5 4 0.1504 0.1996 0.7298 1
H H6 4 0.1520 0.0762 0.5626 1
H H7 4 0.1881 0.5799 0.3768 1
H H8 4 0.2176 0.6696 0.7328 1
H H9 4 0.2325 0.1824 0.2823 1
H H10 4 0.2811 0.6665 0.2234 1
H H11 4 0.3225 0.5127 0.9615 1
H H12 4 0.4017 0.5729 0.4267 1
H H13 4 0.4351 0.5573 0.9118 1
H H14 4 0.4497 0.6553 0.1872 1
H H15 4 0.4882 0.1852 0.8401 1
H H16 4 0.4895 0.7115 0.4092 1
C C17 4 0.0683 0.2317 0.5038 1
C C18 4 0.2211 0.1214 0.8364 1
C C19 4 0.3514 0.7263 0.9535 1
C C20 4 0.3658 0.6589 0.6955 1
S S21 4 0.0816 0.1451 0.0845 1
S S22 4 0.2353 0.7271 0.4931 1
S S23 4 0.3129 0.1650 0.9125 1
S S24 4 0.3667 0.0250 0.1789 1
N N25 4 0.0155 0.2332 0.9347 1
N N26 4 0.0591 0.5402 0.7940 1
N N27 4 0.1073 0.1013 0.5116 1
N N28 4 0.1742 0.5045 0.3319 1
N N29 4 0.1981 0.2204 0.7795 1
N N30 4 0.2841 0.7244 0.7241 1
N N31 4 0.3629 0.0825 0.6308 1
N N32 4 0.3742 0.5876 0.9459 1
N N33 4 0.4202 0.6786 0.4296 1
N N34 4 0.4489 0.7350 0.6810 1
O O35 4 0.0257 0.5236 0.1943 1
O O36 4 0.0700 0.6137 0.7293 1
O O37 4 0.1317 0.5288 0.8473 1
O O38 4 0.2786 0.0224 0.6438 1
O O39 4 0.3676 0.1888 0.5825 1
O O40 4 0.4454 0.0359 0.6660 1
] | 3.137 | 0.197 | 0.5589 | 0.1543 |
MP | FeNiO3 | data_[Fe6Ni6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0559]
_cell_length_b [5.0559]
_cell_length_c [13.8117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [FeNiO3]
_chemical_formula_sum '[Fe6 Ni6 O18]'
_cell_volume [305.7553]
_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
[
Fe Fe0 6 0.0000 0.0000 0.1515 1
Ni Ni1 6 0.0000 0.0000 0.3551 1
O O2 18 0.0153 0.3111 0.7526 1
] | 0.384 | 0.082 | 0.1718 | 0.0798 |
MP | AlCdCl4 | data_[Al2Cd2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7543]
_cell_length_b [6.7628]
_cell_length_c [9.7453]
_cell_angle_alpha [83.4220]
_cell_angle_beta [76.0994]
_cell_angle_gamma [60.3362]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlCdCl4]
_chemical_formula_sum '[Al2 Cd2 Cl8]'
_cell_volume [375.4763]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.4159 0.8330 0.2626 1
Cd Cd1 2 0.0454 0.5071 0.3592 1
Cl Cl2 2 0.1672 0.7916 0.1778 1
Cl Cl3 2 0.2372 0.4452 0.8189 1
Cl Cl4 2 0.3361 0.8317 0.4859 1
Cl Cl5 2 0.4057 0.1516 0.1832 1
] | 2.761 | 0.0 | 0.5286 | 0.0 |
MP | LiBi3(IO2)2 | data_[Li4Bi12I8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6403]
_cell_length_b [13.6075]
_cell_length_c [11.2636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiBi3(IO2)2]
_chemical_formula_sum '[Li4 Bi12 I8 O16]'
_cell_volume [864.4885]
_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 0.2095 0.7500 1
Bi Bi1 8 0.0000 0.3329 0.0026 1
Bi Bi2 4 0.0000 0.1618 0.2500 1
I I3 4 0.0000 0.0000 0.0000 1
I I4 4 0.0000 0.4923 0.7500 1
O O5 16 0.2466 0.2461 0.1235 1
] | 1.906 | 0.0 | 0.4446 | 0.0 |
MP | Ba2Cu2O5 | data_[Ba8Cu8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.5434]
_cell_length_b [4.1385]
_cell_length_c [13.7648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ba2Cu2O5]
_chemical_formula_sum '[Ba8 Cu8 O20]'
_cell_volume [657.5846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0543 0.2583 0.1395 1
Ba Ba1 4 0.1941 0.2590 0.4563 1
Cu Cu2 4 0.0186 0.2344 0.8436 1
Cu Cu3 4 0.2345 0.2714 0.7503 1
O O4 4 0.0359 0.7255 0.4685 1
O O5 4 0.0798 0.2307 0.7163 1
O O6 4 0.1241 0.9063 0.2991 1
O O7 4 0.1731 0.2740 0.8769 1
O O8 4 0.2095 0.7432 0.1255 1
] | 0.711 | 0.0 | 0.2567 | 0.0 |
MP | Na3VF6 | data_[Na6V2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6002]
_cell_length_b [5.8294]
_cell_length_c [9.8055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3VF6]
_chemical_formula_sum '[Na6 V2 F12]'
_cell_volume [264.8588]
_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 0.2747 0.0540 0.7594 1
Na Na1 2 0.5000 0.0000 0.5000 1
V V2 2 0.0000 0.0000 0.0000 1
F F3 4 0.1086 0.0629 0.2273 1
F F4 4 0.2412 0.7201 0.0744 1
F F5 4 0.3416 0.1783 0.0510 1
] | 0.01 | 0.037 | 0.0106 | 0.0429 |
MP | K2Os(Cl2O)2 | data_[K4Os2Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Os 2.2000 1.3000 0.6730
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.2263]
_cell_length_b [7.2263]
_cell_length_c [8.7883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2Os(Cl2O)2]
_chemical_formula_sum '[K4 Os2 Cl8 O4]'
_cell_volume [458.9171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
Os Os1 2 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.2365 0.2365 0.0000 1
O O3 4 0.0000 0.0000 0.1998 1
] | 1.43 | 0.275 | 0.3839 | 0.1963 |
MP | La2Si2O7 | data_[La16Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [6.9180]
_cell_length_b [6.9180]
_cell_length_c [25.1985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [La2Si2O7]
_chemical_formula_sum '[La16 Si16 O56]'
_cell_volume [1205.9591]
_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
[
La La0 4 0.0840 0.6535 0.2476 1
La La1 4 0.1248 0.2295 0.3590 1
La La2 4 0.1751 0.5261 0.6016 1
La La3 4 0.2206 0.2984 0.9978 1
Si Si4 4 0.0216 0.7050 0.3790 1
Si Si5 4 0.1424 0.7662 0.9833 1
Si Si6 4 0.2712 0.6234 0.4786 1
Si Si7 4 0.3003 0.3951 0.1351 1
O O8 4 0.0095 0.4586 0.8332 1
O O9 4 0.0485 0.1550 0.4524 1
O O10 4 0.0555 0.2708 0.2580 1
O O11 4 0.1065 0.6152 0.0327 1
O O12 4 0.1292 0.1635 0.6043 1
O O13 4 0.1297 0.5739 0.4268 1
O O14 4 0.1377 0.5591 0.1535 1
O O15 4 0.1382 0.7573 0.5190 1
O O16 4 0.1786 0.2142 0.9043 1
O O17 4 0.1892 0.2433 0.0952 1
O O18 4 0.2401 0.4534 0.7099 1
O O19 4 0.2751 0.6355 0.9407 1
O O20 4 0.3340 0.4279 0.5094 1
O O21 4 0.4831 0.5077 0.1103 1
] | 4.674 | 0.009 | 0.6563 | 0.014 |
MP | Ba2NdTaO6 | data_[Ba4Nd2Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5758]
_cell_length_b [6.1130]
_cell_length_c [6.1576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2NdTaO6]
_chemical_formula_sum '[Ba4 Nd2 Ta2 O12]'
_cell_volume [324.7942]
_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 0.2488 0.0000 0.7450 1
Nd Nd1 2 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0314 0.2678 0.3028 1
O O4 4 0.2297 0.5000 0.7891 1
] | 3.498 | 0.0 | 0.585 | 0.0 |
MP | As(CN)3 | data_[As4C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.3725]
_cell_length_b [7.0064]
_cell_length_c [9.0649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [As(CN)3]
_chemical_formula_sum '[As4 C12 N12]'
_cell_volume [583.6002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.2025 0.4963 0.7402 1
C C1 4 0.1093 0.1284 0.2518 1
C C2 4 0.2171 0.8713 0.0667 1
C C3 4 0.2264 0.7864 0.3697 1
N N4 4 0.0034 0.2176 0.2461 1
N N5 4 0.1825 0.7993 0.9490 1
N N6 4 0.1886 0.6687 0.4446 1
] | 4.728 | 0.513 | 0.6592 | 0.3008 |
MP | Li4Mn2Ni3Sn(PO4)6 | data_[Li4Mn2Ni3Sn1P6O24]
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
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6062]
_cell_length_b [8.6896]
_cell_length_c [8.6960]
_cell_angle_alpha [61.2383]
_cell_angle_beta [61.6390]
_cell_angle_gamma [61.5474]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn2Ni3Sn(PO4)6]
_chemical_formula_sum '[Li4 Mn2 Ni3 Sn1 P6 O24]'
_cell_volume [475.0636]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1561 0.6838 0.3638 1
Li Li1 1 0.2570 0.6427 0.8523 1
Li Li2 1 0.3614 0.1550 0.6895 1
Li Li3 1 0.6923 0.3590 0.1565 1
Mn Mn4 1 0.5150 0.5013 0.4985 1
Mn Mn5 1 0.9818 0.9995 0.9983 1
Ni Ni6 1 0.3559 0.3468 0.3498 1
Ni Ni7 1 0.6414 0.6509 0.6483 1
Ni Ni8 1 0.8605 0.8531 0.8502 1
Sn Sn9 1 0.1449 0.1480 0.1525 1
P P10 1 0.0551 0.4635 0.7539 1
P P11 1 0.2531 0.9507 0.5553 1
P P12 1 0.4487 0.7495 0.0406 1
P P13 1 0.5546 0.2500 0.9510 1
P P14 1 0.7516 0.0439 0.4590 1
P P15 1 0.9476 0.5538 0.2567 1
O O16 1 0.0510 0.5961 0.8243 1
O O17 1 0.0976 0.2506 0.8950 1
O O18 1 0.1003 0.9251 0.7487 1
O O19 1 0.1080 0.5147 0.3163 1
O O20 1 0.1889 0.9903 0.3970 1
O O21 1 0.2381 0.4496 0.5801 1
O O22 1 0.2404 0.8926 0.1043 1
O O23 1 0.3137 0.1059 0.5221 1
O O24 1 0.3953 0.1809 0.9962 1
O O25 1 0.4049 0.7569 0.5689 1
O O26 1 0.4421 0.7050 0.8940 1
O O27 1 0.4545 0.5802 0.2279 1
O O28 1 0.5256 0.3048 0.1086 1
O O29 1 0.5419 0.4194 0.7710 1
O O30 1 0.5836 0.2340 0.4537 1
O O31 1 0.6040 0.8218 0.9768 1
O O32 1 0.7006 0.8894 0.4807 1
O O33 1 0.7443 0.0969 0.9214 1
O O34 1 0.7594 0.5656 0.4132 1
O O35 1 0.8360 0.0043 0.5958 1
O O36 1 0.8788 0.5100 0.7207 1
O O37 1 0.8906 0.0992 0.2447 1
O O38 1 0.9410 0.7377 0.0906 1
O O39 1 0.9823 0.3944 0.1949 1
] | 0.498 | 0.074 | 0.2045 | 0.0737 |
MP | AlF3 | data_[Al12F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.0199]
_cell_length_b [12.1420]
_cell_length_c [7.2353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AlF3]
_chemical_formula_sum '[Al12 F36]'
_cell_volume [616.7047]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.2500 0.2500 0.0000 1
Al Al1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1843 0.3948 0.0200 1
F F3 8 0.0000 0.2122 0.5256 1
F F4 8 0.2293 0.2348 0.2500 1
F F5 4 0.0000 0.4822 0.7500 1
] | 7.523 | 0.011 | 0.7767 | 0.0164 |
MP | LiCaGaF6 | data_[Li2Ca2Ga2F12]
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
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.1702]
_cell_length_b [5.1702]
_cell_length_c [9.8781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LiCaGaF6]
_chemical_formula_sum '[Li2 Ca2 Ga2 F12]'
_cell_volume [228.6752]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.2500 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.3333 0.6667 0.7500 1
F F3 12 0.0191 0.3661 0.6403 1
] | 6.4 | 0.0 | 0.7355 | 0.0 |
MP | FeF3 | data_[Fe12F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.4894]
_cell_length_b [12.8516]
_cell_length_c [7.6229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [FeF3]
_chemical_formula_sum '[Fe12 F36]'
_cell_volume [733.7106]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.2500 0.2500 0.0000 1
Fe Fe1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1867 0.3966 0.0444 1
F F3 8 0.0000 0.2150 0.5478 1
F F4 8 0.2123 0.2179 0.2500 1
F F5 4 0.0000 0.4617 0.7500 1
] | 3.013 | 0.012 | 0.5493 | 0.0176 |
MP | Ba2InClO3 | data_[Ba4In2Cl2O6]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2880]
_cell_length_b [4.2880]
_cell_length_c [15.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ba2InClO3]
_chemical_formula_sum '[Ba4 In2 Cl2 O6]'
_cell_volume [280.7862]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.6475 1
Ba Ba1 2 0.0000 0.5000 0.9052 1
In In2 2 0.0000 0.5000 0.2134 1
Cl Cl3 2 0.0000 0.5000 0.4256 1
O O4 4 0.0000 0.0000 0.2381 1
O O5 2 0.0000 0.5000 0.0747 1
] | 1.914 | 0.0 | 0.4455 | 0.0 |
MP | CO2 | data_[C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [3.7024]
_cell_length_b [4.0976]
_cell_length_c [10.0356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CO2]
_chemical_formula_sum '[C4 O8]'
_cell_volume [150.9080]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0931 0.6431 0.3158 1
O O1 4 0.0702 0.1958 0.7953 1
O O2 4 0.2437 0.7424 0.4201 1
] | 4.223 | 0.319 | 0.6311 | 0.218 |
MP | CsLuCdTe3 | data_[Cs4Lu4Cd4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4968]
_cell_length_b [17.3751]
_cell_length_c [11.7856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsLuCdTe3]
_chemical_formula_sum '[Cs4 Lu4 Cd4 Te12]'
_cell_volume [920.8413]
_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 0.2492 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.4610 0.7500 1
Te Te3 8 0.0000 0.3816 0.5423 1
Te Te4 4 0.0000 0.0638 0.7500 1
] | 1.542 | 0.0 | 0.3994 | 0.0 |
MP | CsGaP3HO10 | data_[Cs2Ga2P6H2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
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 [P2/c]
_cell_length_a [8.9605]
_cell_length_b [5.0546]
_cell_length_c [11.9425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsGaP3HO10]
_chemical_formula_sum '[Cs2 Ga2 P6 H2 O20]'
_cell_volume [483.1187]
_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 0.5000 0.4908 0.7500 1
Ga Ga1 2 0.0000 0.5000 0.0000 1
P P2 4 0.2214 0.0014 0.9933 1
P P3 2 0.0000 0.2595 0.7500 1
H H4 2 0.5000 0.0000 0.0000 1
O O5 4 0.0756 0.4135 0.6799 1
O O6 4 0.1426 0.0659 0.8433 1
O O7 4 0.1453 0.1870 0.0542 1
O O8 4 0.1903 0.2919 0.5041 1
O O9 4 0.4100 0.0544 0.0469 1
] | 4.891 | 0.0 | 0.6676 | 0.0 |
MP | V3O5F | data_[V12O20F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9842]
_cell_length_b [6.3859]
_cell_length_c [7.2646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V3O5F]
_chemical_formula_sum '[V12 O20 F4]'
_cell_volume [385.7922]
_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 0.1498 0.5000 0.6677 1
V V1 4 0.1692 0.5000 0.1560 1
V V2 2 0.0000 0.0000 0.0000 1
V V3 2 0.0000 0.0000 0.5000 1
O O4 8 0.1658 0.2032 0.6706 1
O O5 4 0.0000 0.3068 0.0000 1
O O6 4 0.0700 0.5000 0.3718 1
O O7 4 0.2346 0.0000 0.0322 1
F F8 4 0.1094 0.0000 0.3023 1
] | 0.885 | 0.051 | 0.2932 | 0.0552 |
MP | Li2Sn(BO3)2 | data_[Li8Sn4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2627]
_cell_length_b [8.9411]
_cell_length_c [10.2882]
_cell_angle_alpha [89.6719]
_cell_angle_beta [87.3255]
_cell_angle_gamma [89.1816]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Sn(BO3)2]
_chemical_formula_sum '[Li8 Sn4 B8 O24]'
_cell_volume [483.5228]
_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 1 0.3164 0.5200 0.5822 1
Li Li1 1 0.3669 0.5400 0.1792 1
Li Li2 1 0.6278 0.4548 0.8348 1
Li Li3 1 0.6663 0.1378 0.8931 1
Li Li4 1 0.6879 0.4720 0.3918 1
Li Li5 1 0.8102 0.6468 0.6174 1
Li Li6 1 0.8598 0.9666 0.6782 1
Li Li7 1 0.8758 0.9575 0.0997 1
Sn Sn8 1 0.1241 0.7037 0.8758 1
Sn Sn9 1 0.3613 0.1878 0.6310 1
Sn Sn10 1 0.6214 0.8157 0.3709 1
Sn Sn11 1 0.8803 0.2978 0.1271 1
B B12 1 0.1559 0.3514 0.8661 1
B B13 1 0.1672 0.6949 0.3909 1
B B14 1 0.3331 0.1981 0.1069 1
B B15 1 0.3334 0.8438 0.6312 1
B B16 1 0.6541 0.1555 0.3691 1
B B17 1 0.6599 0.7990 0.8736 1
B B18 1 0.8306 0.3172 0.6268 1
B B19 1 0.8508 0.6498 0.1342 1
O O20 1 0.0853 0.3479 0.6078 1
O O21 1 0.0899 0.6651 0.0738 1
O O22 1 0.1247 0.1077 0.0998 1
O O23 1 0.1890 0.7171 0.6655 1
O O24 1 0.2150 0.9805 0.6499 1
O O25 1 0.2363 0.8413 0.3695 1
O O26 1 0.2646 0.4911 0.8501 1
O O27 1 0.2672 0.3473 0.1359 1
O O28 1 0.3182 0.2316 0.8279 1
O O29 1 0.3649 0.5897 0.3912 1
O O30 1 0.4150 0.8434 0.8899 1
O O31 1 0.4304 0.1754 0.4409 1
O O32 1 0.5854 0.1559 0.0802 1
O O33 1 0.5879 0.8298 0.5843 1
O O34 1 0.6502 0.4289 0.6146 1
O O35 1 0.7160 0.7763 0.1765 1
O O36 1 0.7365 0.5130 0.1549 1
O O37 1 0.7456 0.6540 0.8387 1
O O38 1 0.7494 0.1725 0.6641 1
O O39 1 0.7599 0.0181 0.3363 1
O O40 1 0.7780 0.2819 0.3210 1
O O41 1 0.8569 0.8998 0.8858 1
O O42 1 0.9076 0.3308 0.9162 1
O O43 1 0.9099 0.6584 0.4151 1
] | 3.171 | 0.09 | 0.5614 | 0.0857 |
MP | MgSiO3 | data_[Mg4Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.9810]
_cell_length_b [6.9789]
_cell_length_c [4.8309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg4 Si4 O12]'
_cell_volume [167.9316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0561 0.2500 0.9854 1
Si Si1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2018 0.5534 0.1966 1
O O3 4 0.0346 0.7500 0.6032 1
] | 5.415 | 0.217 | 0.6932 | 0.1656 |
MP | SrTi2O5 | data_[Sr8Ti16O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [7.9828]
_cell_length_b [16.3981]
_cell_length_c [11.5557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [SrTi2O5]
_chemical_formula_sum '[Sr8 Ti16 O40]'
_cell_volume [1512.6851]
_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
[
Sr Sr0 4 0.0000 0.2306 0.6042 1
Sr Sr1 2 0.0000 0.0000 0.6367 1
Sr Sr2 2 0.0000 0.5000 0.6124 1
Ti Ti3 8 0.2379 0.3648 0.7532 1
Ti Ti4 4 0.0000 0.1232 0.9576 1
Ti Ti5 4 0.2144 0.5000 0.9313 1
O O6 8 0.2169 0.1111 0.6002 1
O O7 8 0.2443 0.1136 0.9236 1
O O8 4 0.0000 0.1365 0.7781 1
O O9 4 0.0000 0.1881 0.0670 1
O O10 4 0.0000 0.3652 0.7316 1
O O11 4 0.2150 0.5000 0.7716 1
O O12 4 0.2500 0.2500 0.7327 1
O O13 2 0.0000 0.0000 0.9844 1
O O14 2 0.0000 0.5000 0.9859 1
] | 1.893 | 0.247 | 0.4431 | 0.1818 |
MP | Co(NiO2)4 | data_[Co2Ni8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/m]
_cell_length_a [9.9140]
_cell_length_b [5.7006]
_cell_length_c [5.8521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Co(NiO2)4]
_chemical_formula_sum '[Co2 Ni8 O16]'
_cell_volume [272.5701]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.5000 0.0000 1
Ni Ni1 4 0.2500 0.2500 0.0000 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
Ni Ni3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0207 0.2689 0.7918 1
O O5 4 0.2334 0.5000 0.1968 1
O O6 4 0.2496 0.5000 0.7900 1
] | 0.27 | 0.039 | 0.1343 | 0.0447 |
MP | H11C10NO8 | data_[H44C40N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.1366]
_cell_length_b [15.9603]
_cell_length_c [12.4130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H11C10NO8]
_chemical_formula_sum '[H44 C40 N4 O32]'
_cell_volume [1215.7576]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0009 0.2227 0.9579 1
H H1 8 0.0636 0.6957 0.1374 1
H H2 8 0.1214 0.1749 0.4710 1
H H3 8 0.1983 0.0544 0.6387 1
H H4 8 0.2016 0.2015 0.7974 1
H H5 4 0.2500 0.7500 0.3150 1
C C6 8 0.0622 0.2224 0.4147 1
C C7 8 0.0654 0.5855 0.3510 1
C C8 8 0.1213 0.5403 0.8676 1
C C9 8 0.1620 0.5010 0.3775 1
C C10 8 0.2133 0.6201 0.8413 1
N N11 4 0.2500 0.2500 0.3472 1
O O12 8 0.0740 0.0101 0.6231 1
O O13 8 0.0902 0.0699 0.8946 1
O O14 8 0.1235 0.1139 0.1621 1
O O15 8 0.1267 0.6910 0.8168 1
] | 2.812 | 0.266 | 0.5329 | 0.1917 |
MP | Rb2In2Sb3 | data_[Rb16In16Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.8472]
_cell_length_b [7.7579]
_cell_length_c [17.7002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2In2Sb3]
_chemical_formula_sum '[Rb16 In16 Sb24]'
_cell_volume [2176.0256]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0770 0.5323 0.8889 1
Rb Rb1 4 0.1424 0.0293 0.9929 1
Rb Rb2 4 0.3464 0.5465 0.9789 1
Rb Rb3 4 0.4430 0.0546 0.8976 1
In In4 4 0.0926 0.2117 0.7296 1
In In5 4 0.1816 0.7372 0.6773 1
In In6 4 0.3158 0.2214 0.6695 1
In In7 4 0.4066 0.7399 0.7405 1
Sb Sb8 4 0.0264 0.5369 0.6722 1
Sb Sb9 4 0.1637 0.0551 0.5952 1
Sb Sb10 4 0.2474 0.2082 0.8207 1
Sb Sb11 4 0.2516 0.6646 0.3249 1
Sb Sb12 4 0.3297 0.5652 0.6105 1
Sb Sb13 4 0.4768 0.0395 0.6625 1
] | 0.966 | 0.0 | 0.3086 | 0.0 |
MP | Re3(SeCl)7 | data_[Re12Se28Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.2560]
_cell_length_b [14.6456]
_cell_length_c [10.4917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Re3(SeCl)7]
_chemical_formula_sum '[Re12 Se28 Cl28]'
_cell_volume [1883.2203]
_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 8 0.2769 0.0589 0.1176 1
Re Re1 4 0.2666 0.6065 0.7500 1
Se Se2 8 0.1230 0.5546 0.5939 1
Se Se3 8 0.2900 0.5993 0.5029 1
Se Se4 4 0.1351 0.1412 0.2500 1
Se Se5 4 0.3112 0.2059 0.2500 1
Se Se6 4 0.4276 0.5036 0.7500 1
Cl Cl7 8 0.1819 0.1320 0.5570 1
Cl Cl8 8 0.4295 0.1113 0.5111 1
Cl Cl9 4 0.0379 0.5280 0.2500 1
Cl Cl10 4 0.1543 0.7447 0.7500 1
Cl Cl11 4 0.4048 0.7239 0.7500 1
] | 1.555 | 0.0 | 0.4011 | 0.0 |
MP | ZrSnPt | data_[Zr4Sn4Pt4]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4224]
_cell_length_b [6.4224]
_cell_length_c [6.4224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrSnPt]
_chemical_formula_sum '[Zr4 Sn4 Pt4]'
_cell_volume [264.9019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.2500 0.2500 0.7500 1
] | 0.963 | 0.0 | 0.3081 | 0.0 |
MP | TiOF2 | data_[Ti4O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2273]
_cell_length_b [8.9359]
_cell_length_c [5.7040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TiOF2]
_chemical_formula_sum '[Ti4 O4 F8]'
_cell_volume [266.2788]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1190 0.4676 0.9801 1
Ti Ti1 2 0.4559 0.1900 0.7069 1
O O2 2 0.2996 0.6332 0.0794 1
O O3 2 0.3149 0.3688 0.7723 1
F F4 2 0.1294 0.3309 0.2098 1
F F5 2 0.1718 0.9948 0.1924 1
F F6 2 0.1969 0.0545 0.7286 1
F F7 2 0.3928 0.6907 0.5681 1
] | 3.919 | 0.056 | 0.6127 | 0.0594 |
MP | LiCu3(SiO3)2 | data_[Li2Cu6Si4O12]
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
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 [4.8429]
_cell_length_b [8.3789]
_cell_length_c [5.9047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCu3(SiO3)2]
_chemical_formula_sum '[Li2 Cu6 Si4 O12]'
_cell_volume [230.5038]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.0000 1
Si Si1 4 0.0000 0.1667 0.0000 1
Cu Cu2 4 0.0000 0.3311 0.5000 1
Cu Cu3 2 0.0000 0.0000 0.5000 1
O O4 8 0.1291 0.3155 0.8310 1
O O5 4 0.0725 0.0000 0.8300 1
] | 1.601 | 0.073 | 0.4072 | 0.0729 |
MP | Li3Fe2(PO4)3 | data_[Li12Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5032]
_cell_length_b [8.7561]
_cell_length_c [14.7200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Fe2(PO4)3]
_chemical_formula_sum '[Li12 Fe8 P12 O48]'
_cell_volume [900.3438]
_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 0.1096 0.0848 0.1909 1
Li Li1 4 0.2207 0.0104 0.6557 1
Li Li2 4 0.4961 0.7194 0.1783 1
Fe Fe3 4 0.1544 0.0250 0.3965 1
Fe Fe4 4 0.3625 0.0371 0.1063 1
P P5 4 0.0488 0.7493 0.5084 1
P P6 4 0.2359 0.1197 0.8483 1
P P7 4 0.4660 0.6093 0.8516 1
O O8 4 0.0135 0.6378 0.9168 1
O O9 4 0.0413 0.6672 0.0984 1
O O10 4 0.0482 0.0285 0.7748 1
O O11 4 0.1086 0.1274 0.0567 1
O O12 4 0.2084 0.2038 0.3307 1
O O13 4 0.2502 0.6775 0.5636 1
O O14 4 0.3271 0.0473 0.5625 1
O O15 4 0.3315 0.0838 0.9705 1
O O16 4 0.3437 0.6097 0.8974 1
O O17 4 0.3754 0.0786 0.8136 1
O O18 4 0.3800 0.0069 0.2530 1
O O19 4 0.4840 0.7313 0.3123 1
] | 2.497 | 0.012 | 0.5053 | 0.0176 |
MP | Cs2CN2 | data_[Cs6C3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8669]
_cell_length_b [6.0844]
_cell_length_c [12.9851]
_cell_angle_alpha [82.9480]
_cell_angle_beta [84.6159]
_cell_angle_gamma [73.0239]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2CN2]
_chemical_formula_sum '[Cs6 C3 N6]'
_cell_volume [439.1489]
_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
[
Cs Cs0 2 0.1537 0.6735 0.5829 1
Cs Cs1 2 0.1749 0.6618 0.0847 1
Cs Cs2 2 0.4960 0.0044 0.7516 1
C C3 2 0.1766 0.6599 0.3332 1
C C4 1 0.5000 0.0000 0.0000 1
N N5 2 0.0094 0.8412 0.3376 1
N N6 2 0.3317 0.1808 0.0014 1
N N7 2 0.3435 0.4788 0.3285 1
] | 2.281 | 0.0 | 0.4846 | 0.0 |
MP | TlInAs2O7 | data_[Tl4In4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9751]
_cell_length_b [8.8086]
_cell_length_c [10.7045]
_cell_angle_alpha [88.7462]
_cell_angle_beta [89.9906]
_cell_angle_gamma [74.3102]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlInAs2O7]
_chemical_formula_sum '[Tl4 In4 As8 O28]'
_cell_volume [723.7848]
_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
[
Tl Tl0 2 0.3180 0.0578 0.1842 1
Tl Tl1 2 0.3459 0.5383 0.3188 1
In In2 2 0.2617 0.2614 0.5960 1
In In3 2 0.2635 0.7689 0.8979 1
As As4 2 0.0500 0.2017 0.8676 1
As As5 2 0.0673 0.6731 0.6416 1
As As6 2 0.3436 0.8506 0.5730 1
As As7 2 0.3711 0.3308 0.9003 1
O O8 2 0.0417 0.7472 0.7894 1
O O9 2 0.0444 0.2310 0.7090 1
O O10 2 0.1272 0.3389 0.4159 1
O O11 2 0.1358 0.8142 0.5447 1
O O12 2 0.1475 0.3446 0.9356 1
O O13 2 0.1608 0.7408 0.0823 1
O O14 2 0.1695 0.0252 0.9274 1
O O15 2 0.2340 0.5068 0.6303 1
O O16 2 0.3114 0.0356 0.5125 1
O O17 2 0.3954 0.5150 0.8834 1
O O18 2 0.3968 0.8222 0.7282 1
O O19 2 0.4230 0.2215 0.7677 1
O O20 2 0.4892 0.2196 0.0203 1
O O21 2 0.4919 0.7138 0.4893 1
] | 2.992 | 0.0 | 0.5476 | 0.0 |
MP | Li3Nd2(N3O10)3 | data_[Li12Nd8N36O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [13.2943]
_cell_length_b [13.2943]
_cell_length_c [13.2943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Li3Nd2(N3O10)3]
_chemical_formula_sum '[Li12 Nd8 N36 O120]'
_cell_volume [2349.5973]
_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 12 0.0277 0.7988 0.0491 1
Nd Nd1 4 0.0285 0.9715 0.4715 1
Nd Nd2 4 0.2158 0.2158 0.2158 1
N N3 12 0.0099 0.2594 0.1237 1
N N4 12 0.0425 0.3958 0.8277 1
N N5 12 0.1204 0.6439 0.6370 1
O O6 12 0.0070 0.4870 0.8390 1
O O7 12 0.0266 0.1789 0.1696 1
O O8 12 0.0541 0.3455 0.9085 1
O O9 12 0.0573 0.5820 0.6052 1
O O10 12 0.0614 0.3627 0.7435 1
O O11 12 0.0700 0.7763 0.4232 1
O O12 12 0.0787 0.3284 0.1247 1
O O13 12 0.0891 0.2960 0.3445 1
O O14 12 0.1071 0.6962 0.7152 1
O O15 12 0.1430 0.1578 0.7901 1
] | 0.786 | 0.145 | 0.273 | 0.123 |
MP | LuBO3 | data_[Lu4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4669]
_cell_length_b [8.5227]
_cell_length_c [7.9662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LuBO3]
_chemical_formula_sum '[Lu4 B4 O12]'
_cell_volume [235.3786]
_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
[
Lu Lu0 4 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.2819 0.2500 1
O O2 8 0.0000 0.3649 0.1000 1
O O3 4 0.0000 0.1209 0.2500 1
] | 4.279 | 0.029 | 0.6344 | 0.0354 |
MP | Li4V3Cr3(WO8)2 | data_[Li8V6Cr6W4O32]
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
Cr 1.6600 1.4000 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3738]
_cell_length_b [5.9829]
_cell_length_c [9.7162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4V3Cr3(WO8)2]
_chemical_formula_sum '[Li8 V6 Cr6 W4 O32]'
_cell_volume [603.0414]
_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 0.1671 0.5000 0.6000 1
Li Li1 2 0.3343 0.0000 0.0971 1
Li Li2 2 0.4982 0.5000 0.5080 1
Li Li3 2 0.4996 0.5000 0.0069 1
V V4 4 0.0859 0.2530 0.2872 1
V V5 2 0.1693 0.0000 0.7871 1
Cr Cr6 4 0.4167 0.2444 0.7864 1
Cr Cr7 2 0.3306 0.5000 0.2852 1
W W8 2 0.1676 0.5000 0.0130 1
W W9 2 0.3337 0.0000 0.5136 1
O O10 4 0.0816 0.2518 0.9046 1
O O11 4 0.2424 0.2793 0.1569 1
O O12 4 0.2616 0.2203 0.6547 1
O O13 4 0.4145 0.2467 0.4048 1
O O14 2 0.0002 0.0000 0.6938 1
O O15 2 0.0002 0.0000 0.1915 1
O O16 2 0.0224 0.5000 0.1509 1
O O17 2 0.1663 0.5000 0.3928 1
O O18 2 0.1664 0.0000 0.4070 1
O O19 2 0.3293 0.5000 0.9051 1
O O20 2 0.3330 0.0000 0.8917 1
O O21 2 0.4809 0.0000 0.6595 1
] | 1.583 | 0.006 | 0.4048 | 0.0101 |
MP | Na3UF7 | data_[Na6U2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.0443]
_cell_length_b [7.8716]
_cell_length_c [6.6181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na3UF7]
_chemical_formula_sum '[Na6 U2 F14]'
_cell_volume [342.2600]
_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 0.0082 0.2321 0.5165 1
Na Na1 2 0.4982 0.0000 0.9632 1
U U2 2 0.4632 0.5000 0.9807 1
F F3 4 0.1419 0.2060 0.2443 1
F F4 4 0.3680 0.2636 0.7499 1
F F5 2 0.1105 0.5000 0.7082 1
F F6 2 0.1636 0.0000 0.8466 1
F F7 2 0.3534 0.5000 0.2300 1
] | 0.064 | 0.027 | 0.0457 | 0.0335 |
MP | Fe2Sn(PO4)3 | data_[Fe12Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6824]
_cell_length_b [8.6824]
_cell_length_c [21.7218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Fe2Sn(PO4)3]
_chemical_formula_sum '[Fe12 Sn6 P18 O72]'
_cell_volume [1418.1042]
_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
[
Fe Fe0 12 0.0000 0.0000 0.1481 1
Sn Sn1 6 0.0000 0.0000 0.0000 1
P P2 18 0.0000 0.2906 0.7500 1
O O3 36 0.0037 0.1980 0.6909 1
O O4 36 0.0205 0.1847 0.4192 1
] | 0.066 | 0.086 | 0.0468 | 0.0827 |
MP | Li4Mn3Fe(BO3)4 | data_[Li8Mn6Fe2B8O24]
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
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 [5.2485]
_cell_length_b [6.0166]
_cell_length_c [16.2997]
_cell_angle_alpha [82.0365]
_cell_angle_beta [89.3294]
_cell_angle_gamma [89.5260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn3Fe(BO3)4]
_chemical_formula_sum '[Li8 Mn6 Fe2 B8 O24]'
_cell_volume [509.6996]
_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 0.1514 0.1821 0.8616 1
Li Li1 2 0.1523 0.6849 0.3589 1
Li Li2 2 0.3478 0.0645 0.3898 1
Li Li3 2 0.3513 0.5637 0.8906 1
Mn Mn4 2 0.1694 0.7760 0.5395 1
Mn Mn5 2 0.3295 0.9799 0.2087 1
Mn Mn6 2 0.3319 0.4728 0.7109 1
Fe Fe7 2 0.1695 0.2775 0.0373 1
B B8 2 0.1670 0.4676 0.2004 1
B B9 2 0.1704 0.9647 0.7029 1
B B10 2 0.3274 0.7874 0.0449 1
B B11 2 0.3302 0.2848 0.5481 1
O O12 2 0.0887 0.0132 0.3108 1
O O13 2 0.0921 0.5100 0.8128 1
O O14 2 0.1800 0.4185 0.5941 1
O O15 2 0.1836 0.9214 0.0922 1
O O16 2 0.2067 0.6708 0.9883 1
O O17 2 0.2140 0.1675 0.4907 1
O O18 2 0.2851 0.5809 0.2585 1
O O19 2 0.2880 0.0803 0.7605 1
O O20 2 0.3147 0.3350 0.1533 1
O O21 2 0.3196 0.8311 0.6564 1
O O22 2 0.4108 0.7362 0.4379 1
O O23 2 0.4120 0.2354 0.9428 1
] | 3.079 | 0.007 | 0.5544 | 0.0115 |
MP | TlAsS2 | data_[Tl8As8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3196]
_cell_length_b [11.6445]
_cell_length_c [13.0352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlAsS2]
_chemical_formula_sum '[Tl8 As8 S16]'
_cell_volume [924.1256]
_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
[
Tl Tl0 4 0.1506 0.6776 0.0595 1
Tl Tl1 4 0.2685 0.0574 0.8886 1
As As2 4 0.2358 0.1683 0.2019 1
As As3 4 0.4630 0.5898 0.8567 1
S S4 4 0.1921 0.0626 0.6503 1
S S5 4 0.2720 0.5323 0.6836 1
S S6 4 0.2933 0.1858 0.3759 1
S S7 4 0.4196 0.7139 0.3232 1
] | 1.812 | 0.0 | 0.4336 | 0.0 |
MP | Sc57Ru13 | data_[Sc114Ru26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [14.4134]
_cell_length_b [14.4134]
_cell_length_c [14.4134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [Sc57Ru13]
_chemical_formula_sum '[Sc114 Ru26]'
_cell_volume [2994.3579]
_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 24 0.1147 0.1800 0.2918 1
Sc Sc1 24 0.2024 0.3880 0.3099 1
Sc Sc2 12 0.0000 0.1753 0.1096 1
Sc Sc3 12 0.0000 0.3237 0.3968 1
Sc Sc4 12 0.1083 0.1331 0.5000 1
Sc Sc5 12 0.3214 0.3917 0.5000 1
Sc Sc6 6 0.0000 0.0000 0.3625 1
Sc Sc7 6 0.0000 0.5000 0.2721 1
Sc Sc8 6 0.1265 0.5000 0.5000 1
Ru Ru9 12 0.0000 0.3332 0.2028 1
Ru Ru10 12 0.1668 0.2998 0.5000 1
Ru Ru11 1 0.0000 0.0000 0.0000 1
Ru Ru12 1 0.5000 0.5000 0.5000 1
] | 0.01 | 0.0 | 0.0106 | 0.0 |
MP | LiPPd2 | data_[Li2P2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6264]
_cell_length_b [10.6224]
_cell_length_c [14.7581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiPPd2]
_chemical_formula_sum '[Li2 P2 Pd4]'
_cell_volume [1509.0877]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
P P1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2221 0.5000 0.5000 1
] | 0.211 | 2.019 | 0.1125 | 0.6595 |
MP | K(TeO3)2 | data_[K8Te16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6011]
_cell_length_b [7.3614]
_cell_length_c [12.1969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0741]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K(TeO3)2]
_chemical_formula_sum '[K8 Te16 O48]'
_cell_volume [1087.1646]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0668 0.5000 0.6922 1
K K1 4 0.0824 0.0000 0.1837 1
Te Te2 4 0.2358 0.5000 0.2578 1
Te Te3 4 0.2500 0.2500 0.0000 1
Te Te4 4 0.2500 0.2500 0.5000 1
Te Te5 2 0.0000 0.0000 0.5000 1
Te Te6 2 0.0000 0.5000 0.0000 1
O O7 8 0.0879 0.3114 0.9540 1
O O8 8 0.1164 0.2016 0.5449 1
O O9 8 0.1669 0.3142 0.3447 1
O O10 8 0.2461 0.2538 0.8431 1
O O11 4 0.0035 0.0000 0.6512 1
O O12 4 0.0827 0.5000 0.1610 1
O O13 4 0.1932 0.0000 0.9821 1
O O14 4 0.2408 0.5000 0.5591 1
] | 1.031 | 0.0 | 0.3205 | 0.0 |
MP | RbC2 | data_[Rb2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.6152]
_cell_length_b [4.6152]
_cell_length_c [7.8306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [RbC2]
_chemical_formula_sum '[Rb2 C4]'
_cell_volume [166.7920]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.2615 1
C C1 2 0.0000 0.5000 0.6520 1
C C2 2 0.0000 0.5000 0.8133 1
] | 0.037 | 1.328 | 0.0298 | 0.5322 |
MP | Fe3SiP5O19 | data_[Fe12Si4P20O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [14.5815]
_cell_length_b [14.5815]
_cell_length_c [7.6410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Fe3SiP5O19]
_chemical_formula_sum '[Fe12 Si4 P20 O76]'
_cell_volume [1406.9787]
_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 6 0.0117 0.6745 0.6916 1
Fe Fe1 6 0.0234 0.6807 0.2885 1
Si Si2 2 0.3333 0.6667 0.0352 1
Si Si3 2 0.3333 0.6667 0.4524 1
P P4 6 0.0857 0.2320 0.4896 1
P P5 6 0.0945 0.5172 0.4968 1
P P6 6 0.2109 0.7789 0.9849 1
P P7 2 0.0000 0.0000 0.4321 1
O O8 6 0.0334 0.2447 0.6530 1
O O9 6 0.0387 0.2417 0.3174 1
O O10 6 0.0433 0.9262 0.5005 1
O O11 6 0.0502 0.4489 0.6590 1
O O12 6 0.0590 0.6013 0.4905 1
O O13 6 0.0723 0.4570 0.3241 1
O O14 6 0.0967 0.7921 0.4919 1
O O15 6 0.0985 0.3626 0.9855 1
O O16 6 0.1412 0.7297 0.8252 1
O O17 6 0.1574 0.7331 0.1605 1
O O18 6 0.2187 0.5782 0.5280 1
O O19 6 0.2446 0.5506 0.9624 1
O O20 2 0.0000 0.0000 0.2430 1
O O21 2 0.3333 0.6667 0.2439 1
] | 1.707 | 0.021 | 0.4208 | 0.0275 |
MP | Na3CrBPO7 | data_[Na6Cr2B2P2O14]
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
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 [P2_1/m]
_cell_length_a [5.2894]
_cell_length_b [6.5825]
_cell_length_c [8.9504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3CrBPO7]
_chemical_formula_sum '[Na6 Cr2 B2 P2 O14]'
_cell_volume [311.4708]
_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 0.2492 0.5038 0.7544 1
Na Na1 2 0.2584 0.2500 0.4275 1
Cr Cr2 2 0.2792 0.7500 0.1634 1
B B3 2 0.2289 0.7500 0.4318 1
P P4 2 0.2192 0.2500 0.0775 1
O O5 4 0.2855 0.0627 0.1775 1
O O6 2 0.0289 0.7500 0.3236 1
O O7 2 0.0699 0.7500 0.9642 1
O O8 2 0.1984 0.7500 0.5802 1
O O9 2 0.3726 0.2500 0.9337 1
O O10 2 0.4638 0.7500 0.3618 1
] | 2.833 | 0.014 | 0.5347 | 0.0199 |
MP | Li4Mn7O9F7 | data_[Li8Mn14O18F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6554]
_cell_length_b [5.8601]
_cell_length_c [10.8509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn7O9F7]
_chemical_formula_sum '[Li8 Mn14 O18 F14]'
_cell_volume [632.1146]
_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 0.0076 0.0000 0.9892 1
Li Li1 2 0.0124 0.5000 0.4920 1
Li Li2 2 0.1087 0.5000 0.8755 1
Li Li3 2 0.1236 0.0000 0.3870 1
Mn Mn4 4 0.3091 0.2458 0.1956 1
Mn Mn5 4 0.3201 0.2603 0.6932 1
Mn Mn6 2 0.0662 0.5000 0.1952 1
Mn Mn7 2 0.2899 0.0000 0.9264 1
Mn Mn8 2 0.3089 0.5000 0.4341 1
O O9 4 0.1935 0.2793 0.3263 1
O O10 2 0.1878 0.5000 0.0979 1
O O11 2 0.2133 0.0000 0.0800 1
O O12 2 0.2235 0.5000 0.5661 1
O O13 2 0.4084 0.0000 0.8043 1
O O14 2 0.4092 0.5000 0.3110 1
O O15 2 0.4180 0.5000 0.7964 1
O O16 2 0.4370 0.0000 0.2834 1
F F17 4 0.1847 0.2627 0.8100 1
F F18 4 0.4277 0.2635 0.5407 1
F F19 4 0.4392 0.2504 0.0643 1
F F20 2 0.2122 0.0000 0.5780 1
] | 0.416 | 0.075 | 0.1814 | 0.0745 |
MP | Ca(BH4)2 | data_[Ca2B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4_2]
_cell_length_a [6.8060]
_cell_length_b [6.8060]
_cell_length_c [4.3613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [77]
_chemical_formula_structural [Ca(BH4)2]
_chemical_formula_sum '[Ca2 B4 H16]'
_cell_volume [202.0217]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.5172 1
B B1 4 0.2135 0.3117 0.0233 1
H H2 4 0.1342 0.2200 0.2313 1
H H3 4 0.1664 0.4855 0.0241 1
H H4 4 0.1692 0.2330 0.7803 1
H H5 4 0.3184 0.6083 0.5564 1
] | 5.095 | 0.012 | 0.6779 | 0.0176 |
MP | CdH16C4(Br2N)2 | data_[Cd4H64C16Br16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3859]
_cell_length_b [12.0645]
_cell_length_c [17.0617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH16C4(Br2N)2]
_chemical_formula_sum '[Cd4 H64 C16 Br16 N8]'
_cell_volume [1575.7909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2390 0.2059 0.9521 1
H H1 4 0.0305 0.7027 0.3445 1
H H2 4 0.0651 0.6727 0.7964 1
H H3 4 0.0722 0.1709 0.6456 1
H H4 4 0.1217 0.5201 0.9516 1
H H5 4 0.1787 0.7141 0.9837 1
H H6 4 0.1937 0.5377 0.6191 1
H H7 4 0.2604 0.5075 0.2682 1
H H8 4 0.2618 0.5247 0.8955 1
H H9 4 0.2883 0.0689 0.1987 1
H H10 4 0.3069 0.5743 0.7303 1
H H11 4 0.3097 0.7188 0.9298 1
H H12 4 0.3497 0.5512 0.0089 1
H H13 4 0.3609 0.0449 0.7000 1
H H14 4 0.3960 0.5962 0.2371 1
H H15 4 0.4607 0.0222 0.1171 1
H H16 4 0.4896 0.6065 0.6549 1
C C17 4 0.0445 0.7071 0.8509 1
C C18 4 0.2354 0.5606 0.9480 1
C C19 4 0.3018 0.5163 0.6800 1
C C20 4 0.3752 0.5112 0.2531 1
Br Br21 4 0.0713 0.7058 0.0931 1
Br Br22 4 0.2268 0.5113 0.4415 1
Br Br23 4 0.3980 0.2192 0.3567 1
Br Br24 4 0.4484 0.2335 0.6111 1
N N25 4 0.1991 0.6814 0.9318 1
N N26 4 0.4695 0.5248 0.6695 1
] | 3.851 | 0.062 | 0.6084 | 0.0643 |
MP | CaCl2 | data_[Ca4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6245]
_cell_length_b [5.1414]
_cell_length_c [11.5779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaCl2]
_chemical_formula_sum '[Ca4 Cl8]'
_cell_volume [453.8651]
_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 0.1400 0.7500 0.8814 1
Cl Cl1 4 0.0274 0.2500 0.3155 1
Cl Cl2 4 0.1414 0.2500 0.9631 1
] | 5.333 | 0.103 | 0.6893 | 0.095 |
MP | CsEr(MoO4)2 | data_[Cs4Er4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8604]
_cell_length_b [10.5955]
_cell_length_c [7.7779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsEr(MoO4)2]
_chemical_formula_sum '[Cs4 Er4 Mo8 O32]'
_cell_volume [676.9588]
_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 0.1970 0.7500 1
Er Er1 4 0.0000 0.2292 0.2500 1
Mo Mo2 8 0.1949 0.4983 0.2334 1
O O3 8 0.0229 0.3915 0.4660 1
O O4 8 0.1313 0.0810 0.1990 1
O O5 8 0.1882 0.4291 0.9342 1
O O6 8 0.2238 0.1566 0.6219 1
] | 3.001 | 0.08 | 0.5483 | 0.0783 |
MP | Li2V3(P2O7)2 | data_[Li2V3P4O14]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6040]
_cell_length_b [7.0246]
_cell_length_c [7.4828]
_cell_angle_alpha [74.0835]
_cell_angle_beta [82.7731]
_cell_angle_gamma [67.2063]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2V3(P2O7)2]
_chemical_formula_sum '[Li2 V3 P4 O14]'
_cell_volume [261.0880]
_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 0.3565 0.9745 0.3095 1
V V1 2 0.1927 0.5150 0.3111 1
V V2 1 0.0000 0.0000 0.0000 1
P P3 2 0.1951 0.7365 0.6560 1
P P4 2 0.3488 0.3135 0.9321 1
O O5 2 0.0292 0.9384 0.7169 1
O O6 2 0.0499 0.6552 0.5501 1
O O7 2 0.1642 0.2441 0.8505 1
O O8 2 0.2639 0.5658 0.8581 1
O O9 2 0.3287 0.2731 0.1421 1
O O10 2 0.3687 0.7765 0.1429 1
O O11 2 0.4489 0.7368 0.5522 1
] | 3.092 | 0.047 | 0.5554 | 0.0518 |
MP | Rb7NaGe8 | data_[Rb28Na4Ge32]
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
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.3643]
_cell_length_b [13.3643]
_cell_length_c [13.3643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Rb7NaGe8]
_chemical_formula_sum '[Rb28 Na4 Ge32]'
_cell_volume [2386.9313]
_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 24 0.0415 0.2271 0.3132 1
Rb Rb1 4 0.0000 0.0000 0.0000 1
Na Na2 4 0.0000 0.0000 0.5000 1
Ge Ge3 24 0.0568 0.7054 0.9257 1
Ge Ge4 8 0.2014 0.7014 0.7986 1
] | 1.341 | 0.0 | 0.3709 | 0.0 |
MP | RbFeI4 | data_[Rb4Fe4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4435]
_cell_length_b [18.3664]
_cell_length_c [8.4952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbFeI4]
_chemical_formula_sum '[Rb4 Fe4 I16]'
_cell_volume [1113.7188]
_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 0.1894 0.1312 0.2911 1
Fe Fe1 4 0.1843 0.6276 0.7974 1
I I2 4 0.1718 0.1554 0.7897 1
I I3 4 0.2679 0.5525 0.5737 1
I I4 4 0.2698 0.5522 0.0642 1
I I5 4 0.3548 0.7490 0.8562 1
] | 0.594 | 0.0 | 0.2293 | 0.0 |
MP | CaU2V2O17 | data_[Ca4U8V8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.5047]
_cell_length_b [10.4497]
_cell_length_c [15.2615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CaU2V2O17]
_chemical_formula_sum '[Ca4 U8 V8 O68]'
_cell_volume [1356.3041]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3300 0.7500 1
U U1 8 0.0260 0.1842 0.0032 1
V V2 8 0.1467 0.4728 0.4484 1
O O3 8 0.0176 0.2113 0.6149 1
O O4 8 0.0649 0.4021 0.0230 1
O O5 8 0.0745 0.1614 0.1181 1
O O6 8 0.1152 0.4767 0.8459 1
O O7 8 0.1523 0.0156 0.4764 1
O O8 8 0.2037 0.3031 0.4623 1
O O9 8 0.2230 0.3968 0.2059 1
O O10 8 0.2401 0.2992 0.2504 1
O O11 4 0.0000 0.0341 0.2500 1
] | 0.961 | 0.43 | 0.3077 | 0.2675 |
MP | TmNiSb | data_[Tm4Ni4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2919]
_cell_length_b [6.2919]
_cell_length_c [6.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TmNiSb]
_chemical_formula_sum '[Tm4 Ni4 Sb4]'
_cell_volume [249.0781]
_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
[
Tm Tm0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.7500 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.255 | 0.0 | 0.129 | 0.0 |
MP | Li2Mn3VO8 | data_[Li8Mn12V4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.0197]
_cell_length_b [10.0058]
_cell_length_c [9.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li2Mn3VO8]
_chemical_formula_sum '[Li8 Mn12 V4 O32]'
_cell_volume [579.0844]
_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 0.1700 0.8960 1
Li Li1 4 0.0000 0.4946 0.4938 1
Mn Mn2 8 0.2442 0.0831 0.2135 1
Mn Mn3 4 0.0000 0.3309 0.2145 1
V V4 4 0.0000 0.1634 0.4878 1
O O5 8 0.2165 0.2428 0.3344 1
O O6 8 0.2376 0.4191 0.1001 1
O O7 4 0.0000 0.0190 0.3651 1
O O8 4 0.0000 0.1667 0.1103 1
O O9 4 0.0000 0.3201 0.5820 1
O O10 4 0.0000 0.4971 0.8067 1
] | 0.4 | 0.06 | 0.1766 | 0.0626 |
MP | Sr(C4N3)2 | data_[Sr3C24N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [14.4981]
_cell_length_b [14.4981]
_cell_length_c [4.2106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Sr(C4N3)2]
_chemical_formula_sum '[Sr3 C24 N18]'
_cell_volume [766.4630]
_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
[
Sr Sr0 2 0.3333 0.6667 0.6790 1
Sr Sr1 1 0.0000 0.0000 0.3703 1
C C2 6 0.0962 0.3907 0.7009 1
C C3 6 0.0977 0.6329 0.1959 1
C C4 3 0.0000 0.2019 0.8199 1
C C5 3 0.0000 0.2949 0.7399 1
C C6 3 0.0000 0.6302 0.2290 1
C C7 3 0.0000 0.7258 0.2960 1
N N8 6 0.1753 0.4718 0.6681 1
N N9 6 0.1811 0.6385 0.1698 1
N N10 3 0.0000 0.1231 0.8848 1
N N11 3 0.0000 0.8050 0.3525 1
] | 3.36 | 0.251 | 0.5753 | 0.1839 |
MP | Li3AlH6 | data_[Li18Al6H36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.0163]
_cell_length_b [8.0163]
_cell_length_c [9.4621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3AlH6]
_chemical_formula_sum '[Li18 Al6 H36]'
_cell_volume [526.5822]
_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 18 0.0435 0.7747 0.2078 1
Al Al1 3 0.0000 0.0000 0.0000 1
Al Al2 3 0.0000 0.0000 0.5000 1
H H3 18 0.0230 0.8397 0.8880 1
H H4 18 0.0261 0.8308 0.4003 1
] | 3.593 | 0.0 | 0.5915 | 0.0 |
MP | Si6Cl10O7 | data_[Si12Cl20O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4549]
_cell_length_b [21.4035]
_cell_length_c [8.6383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Si6Cl10O7]
_chemical_formula_sum '[Si12 Cl20 O14]'
_cell_volume [1177.8009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0074 0.1189 0.5507 1
Si Si1 4 0.1246 0.1209 0.2018 1
Si Si2 2 0.2174 0.2500 0.6186 1
Si Si3 2 0.3501 0.2500 0.2789 1
Cl Cl4 4 0.1311 0.6172 0.9684 1
Cl Cl5 4 0.1795 0.0539 0.6869 1
Cl Cl6 4 0.3020 0.6042 0.4442 1
Cl Cl7 4 0.3261 0.0515 0.1671 1
Cl Cl8 2 0.3412 0.7500 0.7431 1
Cl Cl9 2 0.4412 0.2500 0.8122 1
O O10 4 0.0527 0.1124 0.3721 1
O O11 4 0.0697 0.1884 0.6187 1
O O12 4 0.2387 0.1883 0.1930 1
O O13 2 0.3315 0.2500 0.4639 1
] | 5.633 | 0.019 | 0.7031 | 0.0254 |
MP | Ta12Ga3(TeSe2)8 | data_[Ta12Ga3Te8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6278]
_cell_length_b [7.7152]
_cell_length_c [18.7883]
_cell_angle_alpha [89.3770]
_cell_angle_beta [89.9908]
_cell_angle_gamma [60.4332]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ta12Ga3(TeSe2)8]
_chemical_formula_sum '[Ta12 Ga3 Te8 Se16]'
_cell_volume [961.6349]
_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
[
Ta Ta0 1 0.0737 0.4720 0.1336 1
Ta Ta1 1 0.1262 0.1312 0.4679 1
Ta Ta2 1 0.1435 0.7292 0.4628 1
Ta Ta3 1 0.3310 0.3454 0.2629 1
Ta Ta4 1 0.4067 0.8057 0.8017 1
Ta Ta5 1 0.4559 0.4712 0.1330 1
Ta Ta6 1 0.4720 0.0590 0.1278 1
Ta Ta7 1 0.6596 0.6815 0.9341 1
Ta Ta8 1 0.7409 0.1387 0.4675 1
Ta Ta9 1 0.7914 0.7982 0.8030 1
Ta Ta10 1 0.8089 0.3969 0.7975 1
Ta Ta11 1 0.9985 0.0119 0.5985 1
Ga Ga12 1 0.0096 0.9836 0.0064 1
Ga Ga13 1 0.3189 0.3278 0.6699 1
Ga Ga14 1 0.6515 0.6615 0.3360 1
Te Te15 1 0.0023 0.9957 0.8662 1
Te Te16 1 0.0282 0.4829 0.3778 1
Te Te17 1 0.1503 0.6970 0.7132 1
Te Te18 1 0.3338 0.3303 0.5307 1
Te Te19 1 0.4844 0.0312 0.3782 1
Te Te20 1 0.6662 0.6638 0.1967 1
Te Te21 1 0.6952 0.1492 0.7128 1
Te Te22 1 0.8199 0.3607 0.0459 1
Se Se23 1 0.0005 0.9976 0.3666 1
Se Se24 1 0.0136 0.4893 0.8798 1
Se Se25 1 0.1485 0.1475 0.7134 1
Se Se26 1 0.1522 0.6987 0.2107 1
Se Se27 1 0.1682 0.1562 0.2076 1
Se Se28 1 0.3338 0.3313 0.0328 1
Se Se29 1 0.3519 0.8203 0.5441 1
Se Se30 1 0.3683 0.8135 0.0462 1
Se Se31 1 0.4822 0.4801 0.3789 1
Se Se32 1 0.4845 0.0308 0.8793 1
Se Se33 1 0.5021 0.4907 0.8760 1
Se Se34 1 0.6674 0.6645 0.7010 1
Se Se35 1 0.6814 0.1549 0.2067 1
Se Se36 1 0.8193 0.8138 0.0464 1
Se Se37 1 0.8203 0.3628 0.5449 1
Se Se38 1 0.8373 0.8233 0.5417 1
] | 0.068 | 0.018 | 0.0479 | 0.0243 |
MP | KGeN | data_[K3Ge3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2098]
_cell_length_b [3.2098]
_cell_length_c [17.5947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KGeN]
_chemical_formula_sum '[K3 Ge3 N3]'
_cell_volume [156.9936]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.1217 1
Ge Ge1 3 0.0000 0.0000 0.6214 1
N N2 3 0.0000 0.0000 0.3403 1
] | 1.672 | 0.144 | 0.4164 | 0.1224 |
MP | Li3Rh | data_[Li12Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0367]
_cell_length_b [6.0367]
_cell_length_c [6.0367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li3Rh]
_chemical_formula_sum '[Li12 Rh4]'
_cell_volume [219.9896]
_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 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
] | 0.049 | 0.072 | 0.0371 | 0.0722 |
MP | Sm6U3O17 | data_[Sm12U6O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.2516]
_cell_length_b [5.4529]
_cell_length_c [11.5537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Sm6U3O17]
_chemical_formula_sum '[Sm12 U6 O34]'
_cell_volume [731.3886]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0033 0.6863 0.1767 1
Sm Sm1 4 0.1682 0.1756 0.3871 1
Sm Sm2 4 0.1796 0.1409 0.0592 1
U U3 4 0.1666 0.1633 0.7221 1
U U4 2 0.0000 0.6585 0.5000 1
O O5 4 0.0007 0.9194 0.6576 1
O O6 4 0.0083 0.4194 0.6588 1
O O7 4 0.1534 0.4092 0.8909 1
O O8 4 0.1588 0.4240 0.5530 1
O O9 4 0.1600 0.4165 0.2138 1
O O10 4 0.1638 0.9241 0.5656 1
O O11 4 0.1665 0.9320 0.8709 1
O O12 4 0.1874 0.8954 0.2316 1
O O13 2 0.0000 0.9128 0.0000 1
] | 0.063 | 0.0 | 0.0451 | 0.0 |
MP | NbP6(WO8)3 | data_[Nb3P18W9O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8610]
_cell_length_b [8.8610]
_cell_length_c [22.2716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NbP6(WO8)3]
_chemical_formula_sum '[Nb3 P18 W9 O72]'
_cell_volume [1514.4230]
_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
[
Nb Nb0 3 0.0000 0.0000 0.1408 1
P P1 9 0.0017 0.2860 0.2508 1
P P2 9 0.0474 0.6682 0.4159 1
W W3 3 0.0000 0.0000 0.3563 1
W W4 3 0.0000 0.0000 0.6424 1
W W5 3 0.0000 0.0000 0.8581 1
O O6 9 0.0201 0.8260 0.4062 1
O O7 9 0.0270 0.8248 0.6919 1
O O8 9 0.0287 0.1957 0.1951 1
O O9 9 0.0301 0.2058 0.9140 1
O O10 9 0.1552 0.4740 0.9745 1
O O11 9 0.1552 0.7014 0.4715 1
O O12 9 0.1624 0.6916 0.7564 1
O O13 9 0.1701 0.4669 0.2579 1
] | 1.034 | 0.02 | 0.321 | 0.0264 |
MP | In3Ag3(HgTe4)2 | data_[In3Ag3Hg2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [6.6204]
_cell_length_b [6.6204]
_cell_length_c [13.0061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [In3Ag3(HgTe4)2]
_chemical_formula_sum '[In3 Ag3 Hg2 Te8]'
_cell_volume [570.0570]
_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
[
In In0 2 0.0000 0.5000 0.7508 1
In In1 1 0.5000 0.5000 0.0000 1
Ag Ag2 2 0.0000 0.5000 0.2495 1
Ag Ag3 1 0.0000 0.0000 0.0000 1
Hg Hg4 1 0.0000 0.0000 0.5000 1
Hg Hg5 1 0.5000 0.5000 0.5000 1
Te Te6 4 0.2438 0.2490 0.1247 1
Te Te7 4 0.2462 0.7478 0.3715 1
] | 0.913 | 0.001 | 0.2986 | 0.0024 |
MP | SrPSe3 | data_[Sr4P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [7.1302]
_cell_length_b [7.9130]
_cell_length_c [12.0217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrPSe3]
_chemical_formula_sum '[Sr4 P4 Se12]'
_cell_volume [558.8225]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2839 0.1096 0.7489 1
P P1 4 0.3781 0.6057 0.9364 1
Se Se2 4 0.1326 0.0014 0.2346 1
Se Se3 4 0.2243 0.6995 0.0414 1
Se Se4 4 0.3938 0.1979 0.0554 1
] | 2.143 | 0.0 | 0.4705 | 0.0 |
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