material_id stringlengths 4 10 | cif_unrelaxed stringlengths 694 2.37k | E_initial float64 -6.18 4.06 | E_unrelaxed float64 -1.38 17.3 | problem_type stringclasses 1
value | solution stringlengths 122 129 | prompt listlengths 2 2 | band_gap float64 0 17.9 | e_above_hull float64 0 0.08 | space_group_number int64 1 229 | pretty_formula stringlengths 1 8 | cif_file stringlengths 689 1.71k |
|---|---|---|---|---|---|---|---|---|---|---|---|
mp-690760 | # generated using pymatgen
data_TiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94650000
_cell_length_b 2.94650000
_cell_length_c 4.60000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiH
_chemical_formula_sum 'Ti2 H2'
_cell_volume 39.93656635
_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
Ti Ti0 1 -0.07636800 0.49326783 -0.03358637 1
Ti Ti1 1 0.43943409 0.09937153 0.31130209 1
H H2 1 -0.06815162 -0.21092719 0.22386373 1
H H3 1 -0.02259738 0.11358788 0.86165673 1
| -1.090051 | 0.374802 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiH', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.001663 | 131 | TiH | # generated using pymatgen
data_TiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94650000
_cell_length_b 2.94650000
_cell_length_c 4.60000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiH
_chemical_formula_sum 'Ti2 H2'
_cell_volume 39.93656635
_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
Ti Ti0 1 0.50000000 0.00000000 0.50000000 1
Ti Ti1 1 0.00000000 0.50000000 0.00000000 1
H H2 1 0.00000000 0.00000000 0.25000000 1
H H3 1 0.00000000 0.00000000 0.75000000 1
|
mp-976260 | # generated using pymatgen
data_LiTm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12102906
_cell_length_b 7.12102906
_cell_length_c 7.12102906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm2Au
_chemical_formula_sum 'Li4 Tm8 Au4'
_cell_volume 361.10065336
_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 0.02432129 0.01424491 -0.05423968 1
Li Li1 1 0.48281102 0.47828096 0.01103107 1
Li Li2 1 0.53907239 -0.08091252 0.49954829 1
Li Li3 1 -0.04251213 0.55976130 0.38172356 1
Tm Tm4 1 0.31711772 0.31650323 0.20042326 1
Tm Tm5 1 0.78130014 0.73706943 0.79328651 1
Tm Tm6 1 0.73034589 0.20265498 0.26682765 1
Tm Tm7 1 0.15823210 0.74576840 0.70414614 1
Tm Tm8 1 0.74492339 0.83431877 0.22119065 1
Tm Tm9 1 0.18909936 0.23520689 0.77718635 1
Tm Tm10 1 0.14154087 0.79007027 0.23220412 1
Tm Tm11 1 0.72738679 0.30996921 0.81742303 1
Au Au12 1 0.09343402 -0.03005873 0.45198330 1
Au Au13 1 0.50295714 -0.11272399 -0.09953996 1
Au Au14 1 0.05660649 0.57272903 -0.04130446 1
Au Au15 1 0.46059134 0.50838966 0.43621067 1
| -0.424589 | 1.21335 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiTm2Au', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.064151 | 225 | LiTm2Au | # generated using pymatgen
data_LiTm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03532400
_cell_length_b 5.03532600
_cell_length_c 5.03533000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm2Au
_chemical_formula_sum 'Li1 Tm2 Au1'
_cell_volume 90.27516322
_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 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.25000000 0.25000000 0.25000000 1
Tm Tm2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
mp-867125 | # generated using pymatgen
data_Al2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05727656
_cell_length_b 6.05727656
_cell_length_c 6.05727656
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2RuPt
_chemical_formula_sum 'Al8 Ru4 Pt4'
_cell_volume 222.24510726
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.28353479 0.24455725 0.20893233 1
Al Al1 1 0.57600478 0.60863619 0.79400005 1
Al Al2 1 0.68316993 0.29137437 0.12528651 1
Al Al3 1 0.21507242 0.74637351 0.82584644 1
Al Al4 1 0.70782936 0.70875461 0.15026978 1
Al Al5 1 0.24262919 0.34850012 0.69874082 1
Al Al6 1 0.15784718 0.72712945 0.26564710 1
Al Al7 1 0.71773672 0.10570956 0.66508975 1
Ru Ru8 1 0.09457924 0.07592120 0.03291772 1
Ru Ru9 1 0.51345101 0.51661156 -0.06522568 1
Ru Ru10 1 0.48561158 0.02483521 0.47032800 1
Ru Ru11 1 0.05526384 0.53503294 0.50807139 1
Pt Pt12 1 0.07959916 0.16300117 0.51104126 1
Pt Pt13 1 0.45677842 0.02134959 0.07260557 1
Pt Pt14 1 -0.00193255 0.65441050 0.04802367 1
Pt Pt15 1 0.40266196 0.46507999 0.68788781 1
| -0.912473 | 6.38112 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Al2RuPt', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Al2RuPt | # generated using pymatgen
data_Al2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28314200
_cell_length_b 4.28314200
_cell_length_c 4.28314000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2RuPt
_chemical_formula_sum 'Al2 Ru1 Pt1'
_cell_volume 55.56127690
_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
Al Al0 1 0.75000000 0.75000000 0.75000000 1
Al Al1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
|
mp-1066581 | # generated using pymatgen
data_VGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73797071
_cell_length_b 5.73797071
_cell_length_c 5.73797071
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VGaFeCo
_chemical_formula_sum 'V4 Ga4 Fe4 Co4'
_cell_volume 188.91871420
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 -0.04132825 -0.06507825 0.52161945 1
V V1 1 0.51516169 0.11567246 -0.06274096 1
V V2 1 0.01227511 0.65702824 0.00324891 1
V V3 1 0.58996807 0.40051991 0.66992228 1
Ga Ga4 1 0.10918362 -0.03604343 0.02120706 1
Ga Ga5 1 0.49049956 0.60587520 0.11205522 1
Ga Ga6 1 0.51641487 0.00852639 0.56118201 1
Ga Ga7 1 0.05981463 0.45802847 0.62598765 1
Fe Fe8 1 0.32237625 0.28206560 0.22445309 1
Fe Fe9 1 0.39636567 0.76881893 0.80972542 1
Fe Fe10 1 0.80553859 0.85885866 0.25185433 1
Fe Fe11 1 0.70726892 0.27261291 0.70254850 1
Co Co12 1 0.19022406 0.24010281 0.75912986 1
Co Co13 1 0.19926029 0.72936754 0.25567208 1
Co Co14 1 0.80346005 0.64501286 0.76477919 1
Co Co15 1 0.83517076 0.28830646 0.33717335 1
| -0.258837 | 4.287163 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'VGaFeCo', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.029271 | 216 | VGaFeCo | # generated using pymatgen
data_VGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05735400
_cell_length_b 4.05736000
_cell_length_c 4.05736000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VGaFeCo
_chemical_formula_sum 'V1 Ga1 Fe1 Co1'
_cell_volume 47.22967857
_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
V V0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.25000000 0.25000000 0.25000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
|
mp-567347 | # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59558423
_cell_length_b 6.59558423
_cell_length_c 6.59558423
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgSn
_chemical_formula_sum 'Li8 Ag4 Sn4'
_cell_volume 286.91933317
_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 -0.14505236 0.01794304 0.56136743 1
Li Li1 1 0.50585220 0.05052121 0.08405649 1
Li Li2 1 -0.08864649 0.47185951 0.04722187 1
Li Li3 1 0.47848175 0.56720733 0.54726235 1
Li Li4 1 0.20671373 0.22857331 0.70229866 1
Li Li5 1 0.36137689 0.61388317 0.24055638 1
Li Li6 1 0.70959220 0.63608571 0.71201594 1
Li Li7 1 0.68698313 0.29317273 0.24634128 1
Ag Ag8 1 0.22318715 0.23224750 0.32621879 1
Ag Ag9 1 0.26831446 0.74019029 0.67107581 1
Ag Ag10 1 0.64311854 0.70231795 0.28485547 1
Ag Ag11 1 0.79040398 0.25110479 0.74152878 1
Sn Sn12 1 -0.15175890 -0.01416286 -0.10797425 1
Sn Sn13 1 0.48714728 0.58285640 0.04642277 1
Sn Sn14 1 0.58568014 -0.06501766 0.54017190 1
Sn Sn15 1 0.06620099 0.52177609 0.45121090 1
| -0.350138 | 1.38937 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li2AgSn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 216 | Li2AgSn | # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66378700
_cell_length_b 4.66378000
_cell_length_c 4.66378000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgSn
_chemical_formula_sum 'Li2 Ag1 Sn1'
_cell_volume 71.72983322
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
mp-1981 | # generated using pymatgen
data_Ba2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84096000
_cell_length_b 5.68654000
_cell_length_c 10.75003000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sn
_chemical_formula_sum 'Ba8 Sn4'
_cell_volume 540.45208953
_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 1 0.02667050 0.28578353 0.67729648 1
Ba Ba1 1 0.99335626 0.81242617 0.34731276 1
Ba Ba2 1 0.43260350 0.72219320 0.18417012 1
Ba Ba3 1 0.52187773 0.31183236 0.83963212 1
Ba Ba4 1 0.15028238 0.21405534 0.02332989 1
Ba Ba5 1 0.81722802 0.80958229 0.84091421 1
Ba Ba6 1 0.36337173 0.58830597 0.60399780 1
Ba Ba7 1 0.60415405 0.20518431 0.36591694 1
Sn Sn8 1 0.29105460 0.26594664 0.40634975 1
Sn Sn9 1 0.83066542 0.69427243 0.62060096 1
Sn Sn10 1 0.28015264 0.81784423 0.90611715 1
Sn Sn11 1 0.74728150 0.25072900 0.08841836 1
| -0.21204 | 1.187722 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ba2Sn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.0155 | 0 | 62 | Ba2Sn | # generated using pymatgen
data_Ba2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68654000
_cell_length_b 8.84096000
_cell_length_c 10.75003000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sn
_chemical_formula_sum 'Ba8 Sn4'
_cell_volume 540.45208953
_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 1 0.75000000 0.34720700 0.42142500 1
Ba Ba1 1 0.25000000 0.65279300 0.57857500 1
Ba Ba2 1 0.75000000 0.84720700 0.07857500 1
Ba Ba3 1 0.25000000 0.15279300 0.92142500 1
Ba Ba4 1 0.75000000 0.47817100 0.82214200 1
Ba Ba5 1 0.25000000 0.52182900 0.17785800 1
Ba Ba6 1 0.75000000 0.97817100 0.67785800 1
Ba Ba7 1 0.25000000 0.02182900 0.32214200 1
Sn Sn8 1 0.75000000 0.25242500 0.10445900 1
Sn Sn9 1 0.25000000 0.74757500 0.89554100 1
Sn Sn10 1 0.75000000 0.75242500 0.39554100 1
Sn Sn11 1 0.25000000 0.24757500 0.60445900 1
|
mp-1095501 | # generated using pymatgen
data_TmSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92227000
_cell_length_b 4.27097000
_cell_length_c 7.42988000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSiPt
_chemical_formula_sum 'Tm4 Si4 Pt4'
_cell_volume 219.66297196
_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 1 0.05149931 0.84627495 0.69668379 1
Tm Tm1 1 1.07075080 0.09008036 0.25632308 1
Tm Tm2 1 0.40967396 0.35832568 0.35024261 1
Tm Tm3 1 0.47754565 0.80640589 0.67673153 1
Si Si4 1 0.18304015 0.82598421 0.26764837 1
Si Si5 1 0.81763640 0.25549012 0.53204452 1
Si Si6 1 0.32244457 0.28895381 0.96379079 1
Si Si7 1 0.74046672 0.80751098 0.07267047 1
Pt Pt8 1 0.34422348 0.30264752 0.64299467 1
Pt Pt9 1 0.79354606 0.62208335 0.50470904 1
Pt Pt10 1 0.29031896 0.94646922 0.05362899 1
Pt Pt11 1 0.67391471 0.35007874 1.06837321 1
| -1.35072 | 3.348225 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TmSiPt', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 62 | TmSiPt | # generated using pymatgen
data_TmSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27097000
_cell_length_b 6.92227000
_cell_length_c 7.42988000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSiPt
_chemical_formula_sum 'Tm4 Si4 Pt4'
_cell_volume 219.66297196
_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 1 0.25000000 0.49743600 0.70016300 1
Tm Tm1 1 0.25000000 0.99743600 0.79983700 1
Tm Tm2 1 0.75000000 0.50256400 0.29983700 1
Tm Tm3 1 0.75000000 0.00256400 0.20016300 1
Si Si4 1 0.25000000 0.81463500 0.41173600 1
Si Si5 1 0.25000000 0.31463500 0.08826400 1
Si Si6 1 0.75000000 0.18536500 0.58826400 1
Si Si7 1 0.75000000 0.68536500 0.91173600 1
Pt Pt8 1 0.25000000 0.20185400 0.41423900 1
Pt Pt9 1 0.25000000 0.70185400 0.08576100 1
Pt Pt10 1 0.75000000 0.79814600 0.58576100 1
Pt Pt11 1 0.75000000 0.29814600 0.91423900 1
|
mp-1184958 | # generated using pymatgen
data_Li2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85800664
_cell_length_b 6.85800664
_cell_length_c 6.85800664
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlIn
_chemical_formula_sum 'Li8 Tl4 In4'
_cell_volume 322.54751759
_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 0.30417530 0.26452230 0.29262842 1
Li Li1 1 0.67268751 0.88367478 0.85554436 1
Li Li2 1 0.79175882 0.29778872 0.21629013 1
Li Li3 1 0.21358946 0.67888307 0.88885868 1
Li Li4 1 0.80990811 0.67516539 0.35316671 1
Li Li5 1 0.22062104 0.16184722 0.80215302 1
Li Li6 1 0.31576978 0.78940968 0.18567943 1
Li Li7 1 0.82667631 0.17398073 0.61283690 1
Tl Tl8 1 -0.11263223 0.08394658 0.04826889 1
Tl Tl9 1 0.44263483 0.55841555 0.02891496 1
Tl Tl10 1 0.49825523 0.16641073 0.56939366 1
Tl Tl11 1 0.07930039 0.45375132 0.53838552 1
In In12 1 -0.01335173 -0.06696520 0.45285257 1
In In13 1 0.42772843 -0.12855279 -0.08817501 1
In In14 1 0.08015270 0.50664814 0.01230774 1
In In15 1 0.66173938 0.52125831 0.40199663 1
| -0.140474 | 1.596239 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li2TlIn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Li2TlIn | # generated using pymatgen
data_Li2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84934700
_cell_length_b 4.84934200
_cell_length_c 4.84934000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlIn
_chemical_formula_sum 'Li2 Tl1 In1'
_cell_volume 80.63687937
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
mp-864894 | # generated using pymatgen
data_Be3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83198100
_cell_length_b 4.83198100
_cell_length_c 3.74555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Rh
_chemical_formula_sum 'Be6 Rh2'
_cell_volume 75.73500640
_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
Be Be0 1 0.24918139 0.62781738 0.36635462 1
Be Be1 1 0.60408841 0.44528739 0.63651549 1
Be Be2 1 0.90328648 0.42727081 0.86265683 1
Be Be3 1 0.22054486 0.93131498 0.24377435 1
Be Be4 1 0.61053309 0.86164384 0.13348709 1
Be Be5 1 0.45050924 0.46694662 0.70317093 1
Rh Rh6 1 0.43509864 0.63540293 0.57381787 1
Rh Rh7 1 0.58589897 0.27796756 0.04232832 1
| -0.11919 | 9.381918 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Be3Rh', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 194 | Be3Rh | # generated using pymatgen
data_Be3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83198000
_cell_length_b 4.83198200
_cell_length_c 3.74555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Rh
_chemical_formula_sum 'Be6 Rh2'
_cell_volume 75.73500640
_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
Be Be0 1 0.15897200 0.31794300 0.25000000 1
Be Be1 1 0.68205700 0.84102800 0.25000000 1
Be Be2 1 0.15897200 0.84102800 0.25000000 1
Be Be3 1 0.84102800 0.68205700 0.75000000 1
Be Be4 1 0.31794300 0.15897200 0.75000000 1
Be Be5 1 0.84102800 0.15897200 0.75000000 1
Rh Rh6 1 0.33333333 0.66666667 0.75000000 1
Rh Rh7 1 0.66666667 0.33333333 0.25000000 1
|
mp-28253 | # generated using pymatgen
data_LiBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34980480
_cell_length_b 18.63128372
_cell_length_c 4.76147196
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiO2
_chemical_formula_sum 'Li8 Bi8 O16'
_cell_volume 474.59367566
_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 1 -0.00411219 0.26054436 0.19349533 1
Li Li1 1 -0.13496903 0.75130473 0.77971692 1
Li Li2 1 -0.03432159 0.71696978 0.42316742 1
Li Li3 1 0.01766798 0.23858974 0.83355326 1
Li Li4 1 0.40786689 0.73071216 0.62468636 1
Li Li5 1 0.45376279 0.27601576 0.12753179 1
Li Li6 1 0.60380515 0.24524476 0.66199950 1
Li Li7 1 0.61255737 0.72284129 0.26886557 1
Bi Bi8 1 0.28105614 0.92642101 0.50102173 1
Bi Bi9 1 0.88132261 0.08979466 0.64050604 1
Bi Bi10 1 0.14743511 0.09302126 0.03475607 1
Bi Bi11 1 0.72405619 0.97619555 -0.17605198 1
Bi Bi12 1 0.74809749 0.41193085 -0.13184481 1
Bi Bi13 1 0.32144152 0.56521067 0.15588204 1
Bi Bi14 1 0.72685711 0.58060359 0.68246725 1
Bi Bi15 1 0.34193324 0.43348655 0.45458493 1
O O16 1 0.28639668 0.12478180 0.49228512 1
O O17 1 0.87789544 0.94009614 0.36119224 1
O O18 1 0.21773939 0.90092099 -0.03941951 1
O O19 1 0.74417385 0.10916650 -0.03948870 1
O O20 1 0.71792528 0.60002067 0.01770711 1
O O21 1 0.23438251 0.39938951 -0.00342269 1
O O22 1 0.83674371 0.42574675 0.54640157 1
O O23 1 0.40569910 0.58610939 0.34417999 1
O O24 1 0.23264774 0.63485248 -0.15760287 1
O O25 1 0.90039812 0.34094945 0.05030883 1
O O26 1 0.04737260 0.27812541 0.57917608 1
O O27 1 0.81508806 0.69166962 0.69118275 1
O O28 1 0.68062528 0.18116644 0.45797117 1
O O29 1 0.14880715 0.76967936 0.51550118 1
O O30 1 0.78278211 0.77637441 -0.11459872 1
O O31 1 0.18925805 0.20781543 -0.02572980 1
| -1.797385 | 1.961287 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiBiO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 2.509 | 0.001961 | 72 | LiBiO2 | # generated using pymatgen
data_LiBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98019000
_cell_length_b 9.98018900
_cell_length_c 9.98019000
_cell_angle_alpha 152.39850000
_cell_angle_beta 148.90690000
_cell_angle_gamma 42.05340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiO2
_chemical_formula_sum 'Li4 Bi4 O8'
_cell_volume 237.29683776
_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 0.24968000 0.99968000 0.75000000 1
Li Li1 1 0.75032000 0.50032000 0.75000000 1
Li Li2 1 0.75032000 0.00032000 0.25000000 1
Li Li3 1 0.24968000 0.49968000 0.25000000 1
Bi Bi4 1 0.32980100 0.09034800 0.23945300 1
Bi Bi5 1 0.67019900 0.90965200 0.76054700 1
Bi Bi6 1 0.14910600 0.40965200 0.73945300 1
Bi Bi7 1 0.85089400 0.59034800 0.26054700 1
O O8 1 0.45255400 0.20183600 0.25071900 1
O O9 1 0.54744600 0.79816400 0.74928100 1
O O10 1 0.04888300 0.29816400 0.75071900 1
O O11 1 0.95111700 0.70183600 0.24928100 1
O O12 1 0.91927600 0.08134100 0.83793600 1
O O13 1 0.08072400 0.91865900 0.16206400 1
O O14 1 0.75659500 0.41865900 0.33793600 1
O O15 1 0.24340500 0.58134100 0.66206400 1
|
mp-865409 | # generated using pymatgen
data_UTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15217772
_cell_length_b 4.70666000
_cell_length_c 4.70666500
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26427680
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTc2Sn
_chemical_formula_sum 'U2 Tc4 Sn2'
_cell_volume 147.45337908
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 -0.00998301 -0.12231719 0.10115130 1
U U1 1 0.50509366 0.44769581 -0.25225002 1
Tc Tc2 1 0.32362145 -0.06896686 0.79734432 1
Tc Tc3 1 0.88357639 0.11451816 0.39233138 1
Tc Tc4 1 0.78227220 0.65843654 0.96060894 1
Tc Tc5 1 0.39731761 0.40922805 0.33914027 1
Sn Sn6 1 0.02100032 0.47187462 0.41713767 1
Sn Sn7 1 0.37289837 -0.04822675 0.43397809 1
| -0.308609 | 3.722837 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'UTc2Sn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | UTc2Sn | # generated using pymatgen
data_UTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70666200
_cell_length_b 4.70666800
_cell_length_c 4.70666000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTc2Sn
_chemical_formula_sum 'U1 Tc2 Sn1'
_cell_volume 73.72668952
_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
U U0 1 0.00000000 0.00000000 0.00000000 1
Tc Tc1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
|
mp-7441 | # generated using pymatgen
data_KP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10428000
_cell_length_b 6.61685000
_cell_length_c 11.43207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP
_chemical_formula_sum 'K8 P8'
_cell_volume 461.75394109
_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 1 0.05928913 0.58523414 0.42219484 1
K K1 1 0.30573954 0.43737563 0.92330651 1
K K2 1 0.43406986 0.83188355 0.57862814 1
K K3 1 0.93191427 0.05027366 0.08922597 1
K K4 1 0.21814505 0.91633369 0.79528205 1
K K5 1 0.37948163 0.27365026 0.32542059 1
K K6 1 0.70755294 0.65788404 0.22093040 1
K K7 1 0.82615547 0.32296722 0.70186824 1
P P8 1 0.04980996 0.11889617 0.50921852 1
P P9 1 0.31498058 0.93524212 -0.00622219 1
P P10 1 0.52017473 0.28309930 0.47422093 1
P P11 1 0.79777800 0.72523431 1.03714879 1
P P12 1 0.10941133 0.83963149 0.05184846 1
P P13 1 0.29837811 0.34368542 0.59549220 1
P P14 1 0.75369752 0.73863902 0.91404967 1
P P15 1 0.88489404 0.21534937 0.43675493 1
| -0.87657 | 1.6706 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'KP', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 1.4822 | 0 | 19 | KP | # generated using pymatgen
data_KP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10428000
_cell_length_b 6.61685000
_cell_length_c 11.43207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP
_chemical_formula_sum 'K8 P8'
_cell_volume 461.75394109
_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 1 0.39679200 0.38349000 0.91692900 1
K K1 1 0.89679200 0.11651000 0.08307100 1
K K2 1 0.60320800 0.88349000 0.58307100 1
K K3 1 0.10320800 0.61651000 0.41692900 1
K K4 1 0.66488600 0.64523300 0.21609300 1
K K5 1 0.16488600 0.85476700 0.78390700 1
K K6 1 0.33511400 0.14523300 0.28390700 1
K K7 1 0.83511400 0.35476700 0.71609300 1
P P8 1 0.16551000 0.68894600 0.10063900 1
P P9 1 0.66551000 0.81105400 0.89936100 1
P P10 1 0.83449000 0.18894600 0.39936100 1
P P11 1 0.33449000 0.31105400 0.60063900 1
P P12 1 0.90600300 0.58220100 0.97060400 1
P P13 1 0.40600300 0.91779900 0.02939600 1
P P14 1 0.09399700 0.08220100 0.52939600 1
P P15 1 0.59399700 0.41779900 0.47060400 1
|
mp-1183859 | # generated using pymatgen
data_CeHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63357691
_cell_length_b 7.63357691
_cell_length_c 7.63357691
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHoMg2
_chemical_formula_sum 'Ce4 Ho4 Mg8'
_cell_volume 444.81994974
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00415525 0.02518067 0.35339055 1
Ce Ce1 1 0.48703451 -0.12659975 0.03897163 1
Ce Ce2 1 -0.04828420 0.44712670 -0.04961194 1
Ce Ce3 1 0.43567837 0.39093208 0.50043632 1
Ho Ho4 1 -0.02544987 -0.02333280 0.07108747 1
Ho Ho5 1 0.37276841 0.40591549 -0.02294795 1
Ho Ho6 1 0.48040395 0.01238904 0.49193277 1
Ho Ho7 1 -0.07023284 0.56157961 0.62037304 1
Mg Mg8 1 0.21017526 0.24552035 0.27525943 1
Mg Mg9 1 0.76180897 0.77376168 0.68566465 1
Mg Mg10 1 0.72357452 0.22635709 0.21185565 1
Mg Mg11 1 0.25594825 0.69227363 0.72918351 1
Mg Mg12 1 0.79623172 0.72949618 0.19464990 1
Mg Mg13 1 0.23396479 0.17642392 0.78176866 1
Mg Mg14 1 0.23714307 0.82497298 0.24771151 1
Mg Mg15 1 0.84599854 0.28305229 0.79753573 1
| 0.133431 | 2.39037 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeHoMg2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.041312 | 225 | CeHoMg2 | # generated using pymatgen
data_CeHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39775400
_cell_length_b 5.39775800
_cell_length_c 5.39775000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHoMg2
_chemical_formula_sum 'Ce1 Ho1 Mg2'
_cell_volume 111.20498757
_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
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Mg Mg3 1 0.25000000 0.25000000 0.25000000 1
|
mp-22701 | # generated using pymatgen
data_ScFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53507000
_cell_length_b 4.05420000
_cell_length_c 6.66402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScFeSi
_chemical_formula_sum 'Sc4 Fe4 Si4'
_cell_volume 176.55974990
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.03299011 0.78217476 0.41706717 1
Sc Sc1 1 0.85597782 0.25245574 0.74205597 1
Sc Sc2 1 0.48218068 0.25884793 0.75188533 1
Sc Sc3 1 0.58839405 0.80346964 0.20173323 1
Fe Fe4 1 0.15573963 0.16652709 0.07283748 1
Fe Fe5 1 0.93694348 0.84703766 0.80790554 1
Fe Fe6 1 0.20730744 0.73860427 0.52990028 1
Fe Fe7 1 0.51169404 0.40306940 0.48398394 1
Si Si8 1 0.13102447 0.88703249 0.84276544 1
Si Si9 1 0.68863858 0.05809635 0.18500035 1
Si Si10 1 0.24943197 0.12287982 0.33322377 1
Si Si11 1 0.69540813 0.75939773 0.55720107 1
| -0.765665 | 4.170785 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScFeSi', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 62 | ScFeSi | # generated using pymatgen
data_ScFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05420000
_cell_length_b 6.53507000
_cell_length_c 6.66402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScFeSi
_chemical_formula_sum 'Sc4 Fe4 Si4'
_cell_volume 176.55974990
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.51255300 0.80871600 1
Sc Sc1 1 0.25000000 0.98744700 0.30871600 1
Sc Sc2 1 0.75000000 0.01255300 0.69128400 1
Sc Sc3 1 0.25000000 0.48744700 0.19128400 1
Fe Fe4 1 0.25000000 0.65351600 0.56215300 1
Fe Fe5 1 0.25000000 0.15351600 0.93784700 1
Fe Fe6 1 0.75000000 0.84648400 0.06215300 1
Fe Fe7 1 0.75000000 0.34648400 0.43784700 1
Si Si8 1 0.25000000 0.79915400 0.89231900 1
Si Si9 1 0.25000000 0.29915400 0.60768100 1
Si Si10 1 0.75000000 0.20084600 0.10768100 1
Si Si11 1 0.75000000 0.70084600 0.39231900 1
|
mp-1019259 | # generated using pymatgen
data_SrSnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00596050
_cell_length_b 5.00596050
_cell_length_c 8.30871000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSnHg
_chemical_formula_sum 'Sr2 Sn2 Hg2'
_cell_volume 180.31799495
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 -0.11007504 0.05359233 0.28499741 1
Sr Sr1 1 0.15914180 -0.07505012 0.92995080 1
Sn Sn2 1 0.27239994 0.73613936 0.47988709 1
Sn Sn3 1 0.49039397 0.27099021 0.99504665 1
Hg Hg4 1 0.34078604 0.75704333 -0.02282491 1
Hg Hg5 1 0.75748072 0.40568634 0.48833251 1
| 0.010633 | 6.024397 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SrSnHg', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 186 | SrSnHg | # generated using pymatgen
data_SrSnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00596000
_cell_length_b 5.00596100
_cell_length_c 8.30871000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSnHg
_chemical_formula_sum 'Sr2 Sn2 Hg2'
_cell_volume 180.31799495
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.75087800 1
Sr Sr1 1 0.00000000 0.00000000 0.25087800 1
Sn Sn2 1 0.66666667 0.33333333 0.96884400 1
Sn Sn3 1 0.33333333 0.66666667 0.46884400 1
Hg Hg4 1 0.66666667 0.33333333 0.55027800 1
Hg Hg5 1 0.33333333 0.66666667 0.05027800 1
|
mp-30502 | # generated using pymatgen
data_TmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20015349
_cell_length_b 10.76080261
_cell_length_c 4.85821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCd3
_chemical_formula_sum 'Tm4 Cd12'
_cell_volume 376.41134389
_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 1 0.08587991 0.41334861 0.60546478 1
Tm Tm1 1 0.02162880 0.58885364 0.37093249 1
Tm Tm2 1 0.39579804 0.81314179 0.79990659 1
Tm Tm3 1 0.47741388 0.11684606 0.34363358 1
Cd Cd4 1 0.27604710 0.17009487 0.72256192 1
Cd Cd5 1 0.77721194 0.97327470 0.22794637 1
Cd Cd6 1 0.25623879 0.83065585 0.14494154 1
Cd Cd7 1 0.75145212 0.07937557 0.73144833 1
Cd Cd8 1 0.77200396 0.64269085 0.72949183 1
Cd Cd9 1 0.21013598 0.29435566 0.34515321 1
Cd Cd10 1 0.64010058 0.46834156 0.16390079 1
Cd Cd11 1 0.27577873 0.56885336 0.86160849 1
Cd Cd12 1 0.04520955 0.20034314 0.38647381 1
Cd Cd13 1 -0.04489285 0.80311869 0.68027122 1
Cd Cd14 1 0.52162989 0.66230382 0.31350428 1
Cd Cd15 1 0.41958805 0.31816435 0.59917533 1
| 0.269302 | 4.029129 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TmCd3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 63 | TmCd3 | # generated using pymatgen
data_TmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47374000
_cell_length_b 6.47373400
_cell_length_c 4.85821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.42630000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCd3
_chemical_formula_sum 'Tm2 Cd6'
_cell_volume 188.20567182
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.63141300 0.36858700 0.25000000 1
Tm Tm1 1 0.36858700 0.63141300 0.75000000 1
Cd Cd2 1 0.17750400 0.82249600 0.25000000 1
Cd Cd3 1 0.82249600 0.17750400 0.75000000 1
Cd Cd4 1 0.11923600 0.31178500 0.25000000 1
Cd Cd5 1 0.88076400 0.68821500 0.75000000 1
Cd Cd6 1 0.31178500 0.11923600 0.75000000 1
Cd Cd7 1 0.68821500 0.88076400 0.25000000 1
|
mp-755000 | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90057750
_cell_length_b 2.90057750
_cell_length_c 10.25178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiO2
_chemical_formula_sum 'Li2 Ti2 O4'
_cell_volume 74.69625993
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.17161965 1.05076851 0.24367074 1
Li Li1 1 0.67818821 -0.20353981 0.78065660 1
Ti Ti2 1 0.32237829 0.48407452 0.48887314 1
Ti Ti3 1 0.88306602 0.01786415 1.07791767 1
O O4 1 -0.06246212 0.18454723 0.20023104 1
O O5 1 -0.19709572 -0.15342071 0.62074469 1
O O6 1 0.53491280 0.86228672 0.89173109 1
O O7 1 0.78840261 0.26462628 0.25801806 1
| -2.605418 | 2.932269 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiTiO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.054443 | 186 | LiTiO2 | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90058000
_cell_length_b 2.90057500
_cell_length_c 10.25178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiO2
_chemical_formula_sum 'Li2 Ti2 O4'
_cell_volume 74.69618466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.24036300 1
Li Li1 1 0.66666667 0.33333333 0.74036300 1
Ti Ti2 1 0.33333333 0.66666667 0.49971200 1
Ti Ti3 1 0.66666667 0.33333333 0.99971200 1
O O4 1 0.33333333 0.66666667 0.88313900 1
O O5 1 0.00000000 0.00000000 0.11784600 1
O O6 1 0.00000000 0.00000000 0.61784600 1
O O7 1 0.66666667 0.33333333 0.38313900 1
|
mp-1185377 | # generated using pymatgen
data_LiMg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76014778
_cell_length_b 4.48033577
_cell_length_c 4.48032400
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26434981
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2Ni
_chemical_formula_sum 'Li2 Mg4 Ni2'
_cell_volume 127.18753787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 -0.00718162 0.10766816 -0.15587994 1
Li Li1 1 0.52571624 0.55054358 0.06370230 1
Mg Mg2 1 0.35234010 0.01045110 0.82935705 1
Mg Mg3 1 0.70997577 0.11145124 0.22453830 1
Mg Mg4 1 0.78355333 0.52761751 0.74699907 1
Mg Mg5 1 0.31416688 0.62497019 0.42823959 1
Ni Ni6 1 -0.04088033 0.37571373 0.43151386 1
Ni Ni7 1 0.61648388 -0.09464957 0.52693939 1
| -0.207222 | 0.894832 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiMg2Ni', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.01078 | 225 | LiMg2Ni | # generated using pymatgen
data_LiMg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48032800
_cell_length_b 4.48032400
_cell_length_c 4.48033000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2Ni
_chemical_formula_sum 'Li1 Mg2 Ni1'
_cell_volume 63.59376896
_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 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
|
mp-866158 | # generated using pymatgen
data_YLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54291215
_cell_length_b 7.54291215
_cell_length_c 7.54291215
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLuMg2
_chemical_formula_sum 'Y4 Lu4 Mg8'
_cell_volume 429.15793702
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 -0.01480111 -0.03551054 -0.06703279 1
Y Y1 1 0.46350861 0.48330080 -0.01358324 1
Y Y2 1 0.51861114 -0.06130032 0.59956272 1
Y Y3 1 -0.20489893 0.51293431 0.46028433 1
Lu Lu4 1 -0.11560947 0.03809785 0.60015042 1
Lu Lu5 1 0.51227795 0.03213044 0.02994638 1
Lu Lu6 1 -0.07447381 0.44464865 0.01244544 1
Lu Lu7 1 0.51366124 0.62312990 0.53713666 1
Mg Mg8 1 0.27827194 0.33140068 0.15456464 1
Mg Mg9 1 0.83126554 0.71599540 0.69283178 1
Mg Mg10 1 0.69461392 0.34188822 0.09419938 1
Mg Mg11 1 0.18163325 0.67515515 0.77202444 1
Mg Mg12 1 0.72166521 0.73128419 0.13496293 1
Mg Mg13 1 0.32470015 0.13417320 0.78148729 1
Mg Mg14 1 0.17913389 0.70667985 0.18803447 1
Mg Mg15 1 0.84722549 0.30854662 0.77938433 1
| -0.210688 | 2.467518 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YLuMg2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.00314 | 225 | YLuMg2 | # generated using pymatgen
data_YLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33364200
_cell_length_b 5.33364100
_cell_length_c 5.33365000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLuMg2
_chemical_formula_sum 'Y1 Lu1 Mg2'
_cell_volume 107.28948439
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
mp-8936 | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32194000
_cell_length_b 4.32194000
_cell_length_c 12.08256000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnSe
_chemical_formula_sum 'Sn2 Se2'
_cell_volume 225.69213626
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.22839382 0.30311788 0.56756959 1
Sn Sn1 1 0.41477049 0.15155398 0.33384379 1
Se Se2 1 0.00117394 0.65455433 0.44658233 1
Se Se3 1 0.91864422 -0.05323087 0.62536778 1
| -0.692907 | 0.343206 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SnSe', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 1.6171 | 0.046266 | 129 | SnSe | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32194000
_cell_length_b 4.32194000
_cell_length_c 12.08256000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnSe
_chemical_formula_sum 'Sn2 Se2'
_cell_volume 225.69213626
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.50000000 0.00000000 0.38621500 1
Sn Sn1 1 0.00000000 0.50000000 0.61378500 1
Se Se2 1 0.50000000 0.00000000 0.61115600 1
Se Se3 1 0.00000000 0.50000000 0.38884400 1
|
mp-13155 | # generated using pymatgen
data_Hf2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21982268
_cell_length_b 3.21983407
_cell_length_c 12.05264666
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ag
_chemical_formula_sum 'Hf4 Ag2'
_cell_volume 124.95334062
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.42108839 0.18277817 0.28280482 1
Hf Hf1 1 0.12582360 0.05622863 0.60292983 1
Hf Hf2 1 0.49966069 0.66466935 0.82879908 1
Hf Hf3 1 0.26412810 0.90452856 0.12218993 1
Ag Ag4 1 0.09897291 0.01142383 -0.01041156 1
Ag Ag5 1 0.54943892 0.42103854 0.45611089 1
| -1.069396 | 1.943854 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Hf2Ag', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 139 | Hf2Ag | # generated using pymatgen
data_Hf2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44206500
_cell_length_b 6.44206700
_cell_length_c 6.44207000
_cell_angle_alpha 151.05600000
_cell_angle_beta 151.05610000
_cell_angle_gamma 41.39340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ag
_chemical_formula_sum 'Hf2 Ag1'
_cell_volume 62.47667022
_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
Hf Hf0 1 0.33446800 0.33446800 0.00000000 1
Hf Hf1 1 0.66553200 0.66553200 0.00000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
|
mp-113 | # generated using pymatgen
data_Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76071850
_cell_length_b 2.76071850
_cell_length_c 4.42134000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc
_chemical_formula_sum Tc2
_cell_volume 29.18292346
_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
Tc Tc0 1 0.58166452 0.99313941 0.35151356 1
Tc Tc1 1 0.77086083 0.42205130 0.71895182 1
| 0.718408 | 1.679109 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Tc', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 194 | Tc | # generated using pymatgen
data_Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76072000
_cell_length_b 2.76071700
_cell_length_c 4.42134000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc
_chemical_formula_sum Tc2
_cell_volume 29.18292346
_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
Tc Tc0 1 0.33333333 0.66666667 0.25000000 1
Tc Tc1 1 0.66666667 0.33333333 0.75000000 1
|
mp-1185623 | # generated using pymatgen
data_MgURu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61500452
_cell_length_b 4.61501600
_cell_length_c 6.52661679
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgURu2
_chemical_formula_sum 'Mg2 U2 Ru4'
_cell_volume 139.00597095
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 -0.12188006 -0.04145843 0.53144944 1
Mg Mg1 1 0.42293066 0.58790380 -0.07491375 1
U U2 1 -0.07467177 -0.02154983 0.00487206 1
U U3 1 0.67684068 0.43653162 0.41939195 1
Ru Ru4 1 -0.02369324 0.40666062 0.20680011 1
Ru Ru5 1 -0.04752938 0.69172883 0.88765557 1
Ru Ru6 1 0.50109794 -0.09253051 0.73785819 1
Ru Ru7 1 0.33059691 -0.17410377 0.22845558 1
| -0.434072 | 2.569414 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgURu2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.016017 | 225 | MgURu2 | # generated using pymatgen
data_MgURu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61501600
_cell_length_b 4.61501300
_cell_length_c 4.61501000
_cell_angle_alpha 59.99990000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgURu2
_chemical_formula_sum 'Mg1 U1 Ru2'
_cell_volume 69.50298550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
mp-1212662 | # generated using pymatgen
data_GaClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76936000
_cell_length_b 8.38215000
_cell_length_c 5.13711000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaClO
_chemical_formula_sum 'Ga4 Cl4 O4'
_cell_volume 248.42879499
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.28135453 0.03509369 0.88557460 1
Ga Ga1 1 0.91693516 0.87360951 0.56455353 1
Ga Ga2 1 0.39470504 0.19493603 0.32439662 1
Ga Ga3 1 0.67341650 0.82350790 1.06266539 1
Cl Cl4 1 -0.09408786 0.72208376 0.49254834 1
Cl Cl5 1 1.01236076 0.37347941 0.05243665 1
Cl Cl6 1 0.46910988 0.69469627 0.08661444 1
Cl Cl7 1 0.68244510 0.32788655 0.55255360 1
O O8 1 0.03955515 0.13273990 0.54250440 1
O O9 1 0.89941594 0.95846636 0.14140464 1
O O10 1 0.52589548 0.04548975 0.16650300 1
O O11 1 0.55415560 0.88772828 0.56505731 1
| -1.429043 | 1.689337 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GaClO', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 2.6767 | 0 | 29 | GaClO | # generated using pymatgen
data_GaClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13711000
_cell_length_b 5.76936000
_cell_length_c 8.38215000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaClO
_chemical_formula_sum 'Ga4 Cl4 O4'
_cell_volume 248.42879499
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.98769800 0.08573600 0.10445300 1
Ga Ga1 1 0.48769800 0.91426400 0.89554700 1
Ga Ga2 1 0.98769800 0.58573600 0.89554700 1
Ga Ga3 1 0.48769800 0.41426400 0.10445300 1
Cl Cl4 1 0.10532200 0.99448300 0.33871100 1
Cl Cl5 1 0.60532200 0.00551700 0.66128900 1
Cl Cl6 1 0.10532200 0.49448300 0.66128900 1
Cl Cl7 1 0.60532200 0.50551700 0.33871100 1
O O8 1 0.13598000 0.37801300 0.04794400 1
O O9 1 0.63598000 0.62198700 0.95205600 1
O O10 1 0.13598000 0.87801300 0.95205600 1
O O11 1 0.63598000 0.12198700 0.04794400 1
|
mp-20279 | # generated using pymatgen
data_NbInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46462050
_cell_length_b 3.46462050
_cell_length_c 9.39144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInSe2
_chemical_formula_sum 'Nb1 In1 Se2'
_cell_volume 97.62794806
_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
Nb Nb0 1 0.00193781 0.03517789 0.46324888 1
In In1 1 0.55349908 0.45529489 0.02482486 1
Se Se2 1 0.45764383 0.30576229 0.54686011 1
Se Se3 1 0.81129911 0.41165670 0.28014689 1
| -0.350528 | 3.109846 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NbInSe2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 187 | NbInSe2 | # generated using pymatgen
data_NbInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46462000
_cell_length_b 3.46462100
_cell_length_c 9.39144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInSe2
_chemical_formula_sum 'Nb1 In1 Se2'
_cell_volume 97.62794806
_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
Nb Nb0 1 0.00000000 0.00000000 0.50000000 1
In In1 1 0.66666667 0.33333333 0.00000000 1
Se Se2 1 0.66666667 0.33333333 0.67841400 1
Se Se3 1 0.66666667 0.33333333 0.32158600 1
|
mp-1205873 | # generated using pymatgen
data_MgHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08146300
_cell_length_b 5.08146300
_cell_length_c 9.06671000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg3
_chemical_formula_sum 'Mg2 Hg6'
_cell_volume 202.74861306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.37355829 0.70202530 0.28149985 1
Mg Mg1 1 0.62662102 0.33745953 0.82351367 1
Hg Hg2 1 0.41726024 0.65587320 0.51058796 1
Hg Hg3 1 0.73839622 0.06314065 0.44854392 1
Hg Hg4 1 0.50701969 0.33212505 0.11514746 1
Hg Hg5 1 0.22385624 0.50058598 0.98264391 1
Hg Hg6 1 0.08571698 0.04536566 0.37089829 1
Hg Hg7 1 -0.24825616 -0.28583052 0.75722766 1
| 0.968707 | 3.761045 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgHg3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.028547 | 194 | MgHg3 | # generated using pymatgen
data_MgHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08146000
_cell_length_b 5.08146600
_cell_length_c 9.06671000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg3
_chemical_formula_sum 'Mg2 Hg6'
_cell_volume 202.74861306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.25000000 1
Mg Mg1 1 0.66666667 0.33333333 0.75000000 1
Hg Hg2 1 0.33333333 0.66666667 0.57399700 1
Hg Hg3 1 0.66666667 0.33333333 0.42600300 1
Hg Hg4 1 0.66666667 0.33333333 0.07399700 1
Hg Hg5 1 0.33333333 0.66666667 0.92600300 1
Hg Hg6 1 0.00000000 0.00000000 0.25000000 1
Hg Hg7 1 0.00000000 0.00000000 0.75000000 1
|
mp-1103314 | # generated using pymatgen
data_SrMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31702000
_cell_length_b 5.02491000
_cell_length_c 9.06608000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMgPb
_chemical_formula_sum 'Sr4 Mg4 Pb4'
_cell_volume 378.89212638
_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 1 0.01339447 0.47201783 0.26564780 1
Sr Sr1 1 0.91538724 0.71298893 0.95012379 1
Sr Sr2 1 0.53888563 0.88085921 0.57390519 1
Sr Sr3 1 0.54090990 0.23573242 0.32197577 1
Mg Mg4 1 0.16992336 0.40295948 0.46818901 1
Mg Mg5 1 0.90835883 0.86436115 0.37194843 1
Mg Mg6 1 0.41678285 0.71289314 0.13197649 1
Mg Mg7 1 0.55015272 0.42355928 1.01893138 1
Pb Pb8 1 0.21834335 0.86231160 0.38605742 1
Pb Pb9 1 0.78529216 0.40695894 0.57662048 1
Pb Pb10 1 0.17533363 0.23412035 0.81782710 1
Pb Pb11 1 0.62774657 0.72933794 0.13028027 1
| -0.201918 | 2.477714 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SrMgPb', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.1046 | 0 | 62 | SrMgPb | # generated using pymatgen
data_SrMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02491000
_cell_length_b 8.31702000
_cell_length_c 9.06608000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMgPb
_chemical_formula_sum 'Sr4 Mg4 Pb4'
_cell_volume 378.89212638
_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 1 0.75000000 0.98887100 0.18854900 1
Sr Sr1 1 0.75000000 0.48887100 0.31145100 1
Sr Sr2 1 0.25000000 0.01112900 0.81145100 1
Sr Sr3 1 0.25000000 0.51112900 0.68854900 1
Mg Mg4 1 0.75000000 0.85501300 0.56642400 1
Mg Mg5 1 0.75000000 0.35501300 0.93357600 1
Mg Mg6 1 0.25000000 0.14498700 0.43357600 1
Mg Mg7 1 0.25000000 0.64498700 0.06642400 1
Pb Pb8 1 0.75000000 0.22239200 0.60904600 1
Pb Pb9 1 0.75000000 0.72239200 0.89095400 1
Pb Pb10 1 0.25000000 0.77760800 0.39095400 1
Pb Pb11 1 0.25000000 0.27760800 0.10904600 1
|
mp-1186926 | # generated using pymatgen
data_Ru3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47336050
_cell_length_b 5.47336050
_cell_length_c 4.32224000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru3Rh
_chemical_formula_sum 'Ru6 Rh2'
_cell_volume 112.13666019
_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
Ru Ru0 1 0.36133525 0.35153466 0.23822218 1
Ru Ru1 1 0.66345658 0.62216286 0.71118169 1
Ru Ru2 1 0.88497140 0.31665707 0.79776628 1
Ru Ru3 1 0.21882128 0.90039331 0.07852103 1
Ru Ru4 1 0.66055304 0.92725551 0.33861634 1
Ru Ru5 1 0.50159554 0.27122570 1.05982230 1
Rh Rh6 1 0.41732844 0.63235647 0.91828785 1
Rh Rh7 1 0.58276661 0.59043821 0.18454316 1
| 0.121991 | 6.526068 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ru3Rh', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.01352 | 194 | Ru3Rh | # generated using pymatgen
data_Ru3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47336000
_cell_length_b 5.47336100
_cell_length_c 4.32224000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru3Rh
_chemical_formula_sum 'Ru6 Rh2'
_cell_volume 112.13666019
_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
Ru Ru0 1 0.16640000 0.33280000 0.25000000 1
Ru Ru1 1 0.66720000 0.83360000 0.25000000 1
Ru Ru2 1 0.16640000 0.83360000 0.25000000 1
Ru Ru3 1 0.83360000 0.66720000 0.75000000 1
Ru Ru4 1 0.33280000 0.16640000 0.75000000 1
Ru Ru5 1 0.83360000 0.16640000 0.75000000 1
Rh Rh6 1 0.33333333 0.66666667 0.75000000 1
Rh Rh7 1 0.66666667 0.33333333 0.25000000 1
|
mp-20192 | # generated using pymatgen
data_HfMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49774000
_cell_length_b 3.67533000
_cell_length_c 7.57687000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnSi
_chemical_formula_sum 'Hf4 Mn4 Si4'
_cell_volume 180.94579917
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.02020761 0.57431580 0.32874885 1
Hf Hf1 1 0.96528038 0.31973648 0.78853723 1
Hf Hf2 1 0.40785976 -0.13678981 0.73795074 1
Hf Hf3 1 0.58147092 0.81987363 0.19683979 1
Mn Mn4 1 0.08279518 0.82080811 1.05790482 1
Mn Mn5 1 0.94614577 -0.01467572 0.07325494 1
Mn Mn6 1 0.44963844 0.19556317 0.38558585 1
Mn Mn7 1 0.59949387 0.92177419 0.66875798 1
Si Si8 1 0.09810622 0.18770739 0.19591926 1
Si Si9 1 0.83776962 0.98534868 0.87785217 1
Si Si10 1 0.21319972 0.86301838 0.54284978 1
Si Si11 1 0.76052370 0.09385347 0.39725220 1
| -1.285285 | 4.051199 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HfMnSi', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 62 | HfMnSi | # generated using pymatgen
data_HfMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67533000
_cell_length_b 6.49774000
_cell_length_c 7.57687000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnSi
_chemical_formula_sum 'Hf4 Mn4 Si4'
_cell_volume 180.94579917
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.97251100 0.32097300 1
Hf Hf1 1 0.25000000 0.47251100 0.17902700 1
Hf Hf2 1 0.75000000 0.02748900 0.67902700 1
Hf Hf3 1 0.75000000 0.52748900 0.82097300 1
Mn Mn4 1 0.25000000 0.35797000 0.56437500 1
Mn Mn5 1 0.25000000 0.85797000 0.93562500 1
Mn Mn6 1 0.75000000 0.64203000 0.43562500 1
Mn Mn7 1 0.75000000 0.14203000 0.06437500 1
Si Si8 1 0.25000000 0.72621700 0.62382300 1
Si Si9 1 0.25000000 0.22621700 0.87617700 1
Si Si10 1 0.75000000 0.27378300 0.37617700 1
Si Si11 1 0.75000000 0.77378300 0.12382300 1
|
mp-1066400 | # generated using pymatgen
data_NaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79143096
_cell_length_b 3.79143096
_cell_length_c 14.94121742
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaN3
_chemical_formula_sum 'Na3 N9'
_cell_volume 186.00427310
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.16440341 -0.06028326 1.00896723 1
Na Na1 1 0.61494257 0.72344925 0.37551422 1
Na Na2 1 0.34901382 0.66395600 0.64526533 1
N N3 1 0.22811782 0.14884391 0.45410783 1
N N4 1 0.78264654 0.42123619 0.75618070 1
N N5 1 0.33472414 0.77854498 0.10730118 1
N N6 1 0.30372111 0.06565853 0.50767815 1
N N7 1 0.59877821 0.25839224 0.84823705 1
N N8 1 0.14155872 0.47090149 0.14120780 1
N N9 1 0.14965611 0.15377296 0.61276631 1
N N10 1 0.79688687 0.32420253 0.92373380 1
N N11 1 0.50128776 0.92046781 0.21903522 1
| -1.484439 | -0.435256 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaN3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 4.2042 | 0.002334 | 160 | NaN3 | # generated using pymatgen
data_NaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44022800
_cell_length_b 5.44022900
_cell_length_c 5.44023000
_cell_angle_alpha 40.78660000
_cell_angle_beta 40.78660000
_cell_angle_gamma 40.78660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaN3
_chemical_formula_sum 'Na1 N3'
_cell_volume 62.00142449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00012800 0.00012800 0.00012800 1
N N1 1 0.42435000 0.42435000 0.42435000 1
N N2 1 0.50351100 0.50351100 0.50351100 1
N N3 1 0.58301100 0.58301100 0.58301100 1
|
mp-862981 | # generated using pymatgen
data_Er2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44752816
_cell_length_b 7.44752816
_cell_length_c 7.44752816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CdIn
_chemical_formula_sum 'Er8 Cd4 In4'
_cell_volume 413.08218164
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.26135835 0.20822921 0.23673705 1
Er Er1 1 0.73550345 0.68808989 0.63895861 1
Er Er2 1 0.68233595 0.32149973 0.25144866 1
Er Er3 1 0.25296557 0.78941269 0.79344773 1
Er Er4 1 0.76291908 0.82641171 0.13822987 1
Er Er5 1 0.27116595 0.16972226 0.72791801 1
Er Er6 1 0.32725561 0.76969655 0.18687152 1
Er Er7 1 0.68440417 0.15853724 0.78499910 1
Cd Cd8 1 0.02712645 -0.03147944 0.42082662 1
Cd Cd9 1 0.56007984 -0.11036524 -0.04089788 1
Cd Cd10 1 -0.04034509 0.46986625 0.03888852 1
Cd Cd11 1 0.62562100 0.58324001 0.36520677 1
In In12 1 -0.02942515 -0.06818773 0.02869802 1
In In13 1 0.46068606 0.48023341 -0.00254914 1
In In14 1 0.47077136 0.02968230 0.43019638 1
In In15 1 0.18201345 0.53511130 0.56735871 1
| -0.321696 | 1.962953 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Er2CdIn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Er2CdIn | # generated using pymatgen
data_Er2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26619700
_cell_length_b 5.26619600
_cell_length_c 5.26620000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CdIn
_chemical_formula_sum 'Er2 Cd1 In1'
_cell_volume 103.27054551
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
mp-1213048 | # generated using pymatgen
data_ErAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.44717000
_cell_length_b 3.89399000
_cell_length_c 3.91365000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAsSe
_chemical_formula_sum 'Er4 As4 Se4'
_cell_volume 265.88988027
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.14220204 0.96707785 1.04271810 1
Er Er1 1 0.86633779 0.33927165 0.06511118 1
Er Er2 1 0.33610267 0.28327709 0.10307817 1
Er Er3 1 0.62437500 0.58569169 0.75231711 1
As As4 1 -0.01186849 0.78539228 0.45725086 1
As As5 1 1.00567085 0.32431171 0.67841336 1
As As6 1 0.54331388 0.30899356 0.96349045 1
As As7 1 0.50167933 0.79045183 0.18707874 1
Se Se8 1 0.15331246 0.22271963 0.25035991 1
Se Se9 1 0.78953093 0.83990424 0.74530274 1
Se Se10 1 0.30420673 0.84434476 0.74516345 1
Se Se11 1 0.67150149 0.06977530 0.34451320 1
| -0.85424 | 3.483014 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ErAsSe', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.5007 | 0 | 62 | ErAsSe | # generated using pymatgen
data_ErAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89399000
_cell_length_b 3.91365000
_cell_length_c 17.44717000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAsSe
_chemical_formula_sum 'Er4 As4 Se4'
_cell_volume 265.88988027
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.72929500 0.63938300 1
Er Er1 1 0.25000000 0.27070500 0.36061700 1
Er Er2 1 0.75000000 0.77070500 0.13938300 1
Er Er3 1 0.25000000 0.22929500 0.86061700 1
As As4 1 0.25000000 0.71632800 0.99783000 1
As As5 1 0.75000000 0.28367200 0.00217000 1
As As6 1 0.25000000 0.78367200 0.49783000 1
As As7 1 0.75000000 0.21632800 0.50217000 1
Se Se8 1 0.75000000 0.73102000 0.81221000 1
Se Se9 1 0.25000000 0.26898000 0.18779000 1
Se Se10 1 0.75000000 0.76898000 0.31221000 1
Se Se11 1 0.25000000 0.23102000 0.68779000 1
|
mp-1127 | # generated using pymatgen
data_SmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76731438
_cell_length_b 7.76731438
_cell_length_c 7.76731438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPt2
_chemical_formula_sum 'Sm8 Pt16'
_cell_volume 468.61118510
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.02111581 0.01311746 0.02229681 1
Sm Sm1 1 0.25663326 0.23005482 0.25072386 1
Sm Sm2 1 -0.04233973 0.55536795 0.45473121 1
Sm Sm3 1 0.78359017 0.24148012 0.74024364 1
Sm Sm4 1 0.23045860 0.74482861 0.63143207 1
Sm Sm5 1 0.76399163 0.78910215 0.23859978 1
Sm Sm6 1 0.50151544 0.00276079 0.55854476 1
Sm Sm7 1 0.39772545 0.54537807 -0.08576899 1
Pt Pt8 1 0.22042023 0.16287235 0.55424703 1
Pt Pt9 1 0.03742360 0.18503333 0.83239685 1
Pt Pt10 1 0.89206436 0.51442575 0.06240125 1
Pt Pt11 1 0.86282290 0.14056707 0.43020462 1
Pt Pt12 1 0.12519895 0.88671392 0.30272914 1
Pt Pt13 1 0.21641771 0.65907250 0.07394206 1
Pt Pt14 1 0.82147953 0.56390009 0.95967605 1
Pt Pt15 1 0.81372966 0.78972117 0.76839288 1
Pt Pt16 1 0.53996529 0.11955348 0.13668404 1
Pt Pt17 1 0.44756259 0.85668697 0.11686922 1
Pt Pt18 1 0.34155133 0.19695326 0.98771380 1
Pt Pt19 1 0.69592933 0.84522944 0.97832191 1
Pt Pt20 1 0.24426718 0.64580097 0.39264624 1
Pt Pt21 1 0.30961363 0.38800691 0.62700066 1
Pt Pt22 1 0.55928142 0.45519090 0.36594898 1
Pt Pt23 1 0.57376235 0.60519864 0.55295383 1
| -1.210026 | 4.329123 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SmPt2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 227 | SmPt2 | # generated using pymatgen
data_SmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49232100
_cell_length_b 5.49232100
_cell_length_c 5.49232000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPt2
_chemical_formula_sum 'Sm2 Pt4'
_cell_volume 117.15279608
_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 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1
Pt Pt2 1 0.12500000 0.62500000 0.62500000 1
Pt Pt3 1 0.62500000 0.62500000 0.62500000 1
Pt Pt4 1 0.62500000 0.62500000 0.12500000 1
Pt Pt5 1 0.62500000 0.12500000 0.62500000 1
|
mp-1136 | # generated using pymatgen
data_Na3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09822600
_cell_length_b 5.09822600
_cell_length_c 9.07618000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3As
_chemical_formula_sum 'Na6 As2'
_cell_volume 204.30166165
_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 1 0.30566780 0.73566790 1.02878947 1
Na Na1 1 0.71993355 0.32551284 0.06571001 1
Na Na2 1 0.76986737 0.41579686 0.39220878 1
Na Na3 1 0.34507474 0.65910880 0.54632731 1
Na Na4 1 -0.11898880 -0.04414950 0.27107893 1
Na Na5 1 -0.09851306 -0.06870386 0.84402287 1
As As6 1 0.54623766 0.93642715 0.29334665 1
As As7 1 0.78240589 0.28444778 0.80806474 1
| -0.367878 | 1.299717 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Na3As', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.0922 | 0.001103 | 194 | Na3As | # generated using pymatgen
data_Na3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09823000
_cell_length_b 5.09822200
_cell_length_c 9.07618000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3As
_chemical_formula_sum 'Na6 As2'
_cell_volume 204.30166165
_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 1 0.33333333 0.66666667 0.92008000 1
Na Na1 1 0.66666667 0.33333333 0.42008000 1
Na Na2 1 0.00000000 0.00000000 0.25000000 1
Na Na3 1 0.00000000 0.00000000 0.75000000 1
Na Na4 1 0.33333333 0.66666667 0.57992000 1
Na Na5 1 0.66666667 0.33333333 0.07992000 1
As As6 1 0.66666667 0.33333333 0.75000000 1
As As7 1 0.33333333 0.66666667 0.25000000 1
|
mp-22463 | # generated using pymatgen
data_TiInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12633488
_cell_length_b 6.12633488
_cell_length_c 6.12633488
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInNi2
_chemical_formula_sum 'Ti4 In4 Ni8'
_cell_volume 229.93347244
_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 1 -0.12380225 0.03870944 0.51416532 1
Ti Ti1 1 0.38606134 0.03017743 0.05178021 1
Ti Ti2 1 -0.04316329 0.59183075 -0.05124261 1
Ti Ti3 1 0.46830444 0.39720784 0.54104950 1
In In4 1 0.06438478 -0.00419465 -0.08670875 1
In In5 1 0.54042946 0.48249346 0.09743192 1
In In6 1 0.56961342 0.11848732 0.55603687 1
In In7 1 0.02477384 0.66459666 0.56467461 1
Ni Ni8 1 0.22202457 0.16464487 0.13954842 1
Ni Ni9 1 0.72068517 0.67162000 0.80020927 1
Ni Ni10 1 0.68334845 0.24816267 -0.01700868 1
Ni Ni11 1 0.30699527 0.76932483 0.76338205 1
Ni Ni12 1 0.75795857 0.83409033 0.18093483 1
Ni Ni13 1 0.16908860 0.34272239 0.71665297 1
Ni Ni14 1 0.24974148 0.86648075 0.30419093 1
Ni Ni15 1 0.69436645 0.27893771 0.69916360 1
| -0.327487 | 2.607258 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiInNi2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.031895 | 225 | TiInNi2 | # generated using pymatgen
data_TiInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33197100
_cell_length_b 4.33196800
_cell_length_c 4.33197000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInNi2
_chemical_formula_sum 'Ti1 In1 Ni2'
_cell_volume 57.48336823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1
Ni Ni3 1 0.75000000 0.75000000 0.75000000 1
|
mp-1178161 | # generated using pymatgen
data_HoCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53243400
_cell_length_b 3.53243400
_cell_length_c 11.50141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuO2
_chemical_formula_sum 'Ho2 Cu2 O4'
_cell_volume 124.28818029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 -0.24853542 -0.04139893 0.01552431 1
Ho Ho1 1 0.10473213 -0.17985405 0.52949553 1
Cu Cu2 1 0.45691176 0.50866408 0.23834199 1
Cu Cu3 1 0.54513998 0.48417872 0.69282389 1
O O4 1 0.51872679 0.77462423 0.05593681 1
O O5 1 0.43609371 0.30205933 0.88720330 1
O O6 1 0.86860800 0.43178240 0.66248729 1
O O7 1 0.34787279 0.60310082 0.38619187 1
| -2.656207 | 5.20177 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HoCuO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 2.5433 | 0.003359 | 194 | HoCuO2 | # generated using pymatgen
data_HoCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53243000
_cell_length_b 3.53243800
_cell_length_c 11.50141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuO2
_chemical_formula_sum 'Ho2 Cu2 O4'
_cell_volume 124.28818029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1
O O4 1 0.33333333 0.66666667 0.09040900 1
O O5 1 0.33333333 0.66666667 0.40959100 1
O O6 1 0.66666667 0.33333333 0.59040900 1
O O7 1 0.66666667 0.33333333 0.90959100 1
|
mp-637736 | # generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82708259
_cell_length_b 7.53579785
_cell_length_c 7.77004000
_cell_angle_alpha 119.00761010
_cell_angle_beta 116.06049723
_cell_angle_gamma 90.00001847
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeRu
_chemical_formula_sum 'Zr6 Ge6 Ru6'
_cell_volume 302.29207443
_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
Zr Zr0 1 0.11382676 0.61401039 0.93535138 1
Zr Zr1 1 0.05256403 0.27183701 -0.07670275 1
Zr Zr2 1 0.54556138 0.14127067 0.56780015 1
Zr Zr3 1 0.48138279 0.58726173 0.60142438 1
Zr Zr4 1 0.91939384 1.13270710 0.50162239 1
Zr Zr5 1 0.81661244 0.38148035 0.32720698 1
Ge Ge6 1 0.07110775 0.20289900 0.44330586 1
Ge Ge7 1 0.23582344 0.78584267 0.40472076 1
Ge Ge8 1 0.48267675 0.70924144 0.94780950 1
Ge Ge9 1 0.51623296 0.37176630 0.09112566 1
Ge Ge10 1 0.96829947 0.27703121 0.63098673 1
Ge Ge11 1 0.64255635 0.78963191 0.55096456 1
Ru Ru12 1 0.16407862 0.29531251 0.68224982 1
Ru Ru13 1 0.34236721 0.96196609 0.78417043 1
Ru Ru14 1 0.57709751 0.10242378 0.22666672 1
Ru Ru15 1 0.42849106 0.55137125 0.13143648 1
Ru Ru16 1 0.69841798 -0.00824010 -0.05526843 1
Ru Ru17 1 0.83272566 0.55194184 -0.01370080 1
| -0.529403 | 4.787496 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ZrGeRu', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 46 | ZrGeRu | # generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77004600
_cell_length_b 7.77004700
_cell_length_c 7.77004000
_cell_angle_alpha 127.87890000
_cell_angle_beta 121.98470000
_cell_angle_gamma 81.73870000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeRu
_chemical_formula_sum 'Zr6 Ge6 Ru6'
_cell_volume 302.29207460
_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
Zr Zr0 1 0.53029600 0.50838800 0.47809200 1
Zr Zr1 1 0.05312300 0.50574600 0.95262300 1
Zr Zr2 1 0.25173900 0.08761100 0.33587300 1
Zr Zr3 1 0.74826100 0.08413400 0.83587300 1
Zr Zr4 1 0.94687700 0.89950000 0.45262300 1
Zr Zr5 1 0.46970400 0.94779600 0.97809200 1
Ge Ge6 1 0.32790000 0.83735400 0.49980500 1
Ge Ge7 1 0.72467900 0.47178600 0.24710700 1
Ge Ge8 1 0.83755000 0.83735400 0.00945500 1
Ge Ge9 1 0.27532100 0.52242800 0.74710700 1
Ge Ge10 1 0.16245000 0.17190500 0.99980500 1
Ge Ge11 1 0.67210000 0.17190500 0.50945500 1
Ru Ru12 1 0.65107800 0.50284100 0.90820100 1
Ru Ru13 1 0.00000000 0.74708200 0.74708200 1
Ru Ru14 1 0.90536000 0.25712300 0.40820100 1
Ru Ru15 1 0.09464000 0.50284100 0.35176200 1
Ru Ru16 1 0.50000000 0.74708200 0.24708200 1
Ru Ru17 1 0.34892200 0.25712300 0.85176200 1
|
mp-862561 | # generated using pymatgen
data_ScSbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39577801
_cell_length_b 6.39577801
_cell_length_c 6.39577801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSbRu2
_chemical_formula_sum 'Sc4 Sb4 Ru8'
_cell_volume 261.62554404
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.05212233 -0.04157582 0.08169938 1
Sc Sc1 1 0.58141537 0.46337209 -0.14193698 1
Sc Sc2 1 0.49027245 0.07015130 0.48806495 1
Sc Sc3 1 0.08707853 0.44788414 0.57294620 1
Sb Sb4 1 -0.07772925 0.01105791 0.52320609 1
Sb Sb5 1 0.51857785 0.15525587 0.03034805 1
Sb Sb6 1 -0.07319163 0.47114018 0.08707253 1
Sb Sb7 1 0.44233960 0.36153031 0.32240565 1
Ru Ru8 1 0.20698338 0.15907472 0.18728820 1
Ru Ru9 1 0.83976982 0.75699479 0.78612194 1
Ru Ru10 1 0.66451334 0.29595054 0.22450777 1
Ru Ru11 1 0.34940987 0.64172653 0.75870817 1
Ru Ru12 1 0.82082048 0.86765635 0.27651065 1
Ru Ru13 1 0.32909604 0.16312108 0.80914356 1
Ru Ru14 1 0.40174612 0.70712897 0.27628495 1
Ru Ru15 1 0.77597418 0.24755227 0.68255244 1
| -0.621156 | 2.431622 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScSbRu2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | ScSbRu2 | # generated using pymatgen
data_ScSbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52250000
_cell_length_b 4.52249400
_cell_length_c 4.52250000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSbRu2
_chemical_formula_sum 'Sc1 Sb1 Ru2'
_cell_volume 65.40638593
_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
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
mp-1023929 | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25472000
_cell_length_b 3.25472000
_cell_length_c 23.02290000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W2 Se2 S2'
_cell_volume 211.21167665
_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
W W0 1 0.00701982 -0.23882617 0.11443611 1
W W1 1 0.12700756 0.29397880 0.46285300 1
Se Se2 1 0.15555640 0.10672409 0.39502908 1
Se Se3 1 0.22225461 0.26310655 0.53262041 1
S S4 1 0.34684794 0.60679032 0.06989971 1
S S5 1 0.52553208 0.60824694 0.20196327 1
| -0.766308 | 1.947556 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'WSeS', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.8086 | 0.014691 | 156 | WSeS | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25472000
_cell_length_b 3.25472000
_cell_length_c 23.02290000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W2 Se2 S2'
_cell_volume 211.21167665
_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
W W0 1 0.00000000 0.00000000 0.15043400 1
W W1 1 0.33333333 0.66666667 0.45144500 1
Se Se2 1 0.00000000 0.00000000 0.52558300 1
Se Se3 1 0.00000000 0.00000000 0.37728900 1
S S4 1 0.33333333 0.66666667 0.08313500 1
S S5 1 0.33333333 0.66666667 0.21771800 1
|
mp-865592 | # generated using pymatgen
data_Y2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97957197
_cell_length_b 6.97957197
_cell_length_c 6.97957197
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ZnRu
_chemical_formula_sum 'Y8 Zn4 Ru4'
_cell_volume 340.00583446
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.26552679 0.19706959 0.26411787 1
Y Y1 1 0.83828109 0.81354162 0.74441636 1
Y Y2 1 0.79430006 0.29591469 0.32239694 1
Y Y3 1 0.19719067 0.65707621 0.63208442 1
Y Y4 1 0.74922391 0.88659316 0.15394783 1
Y Y5 1 0.26625843 0.14843688 0.79891934 1
Y Y6 1 0.30751169 0.64462011 0.28102602 1
Y Y7 1 0.67002329 0.05819912 0.74012407 1
Zn Zn8 1 -0.12145932 0.17753149 0.63153887 1
Zn Zn9 1 0.44179442 0.04626823 0.07607753 1
Zn Zn10 1 0.01141702 0.53820910 -0.00495330 1
Zn Zn11 1 0.46621796 0.41244801 0.46133076 1
Ru Ru12 1 -0.10026351 -0.05995859 0.07291407 1
Ru Ru13 1 0.43446020 0.44761602 0.05650315 1
Ru Ru14 1 0.59009853 -0.04627642 0.51168360 1
Ru Ru15 1 0.00062107 0.52231386 0.38450197 1
| -0.162188 | 5.027532 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Y2ZnRu', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Y2ZnRu | # generated using pymatgen
data_Y2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93530400
_cell_length_b 4.93530400
_cell_length_c 4.93530000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ZnRu
_chemical_formula_sum 'Y2 Zn1 Ru1'
_cell_volume 85.00145845
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
mp-232 | # generated using pymatgen
data_DyRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43022000
_cell_length_b 3.43022000
_cell_length_c 3.43022000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyRh
_chemical_formula_sum 'Dy1 Rh1'
_cell_volume 40.36137233
_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
Dy Dy0 1 0.12831673 -0.11241448 0.18643353 1
Rh Rh1 1 0.28519964 0.64018769 0.29697049 1
| -0.252474 | 11.425486 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyRh', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 221 | DyRh | # generated using pymatgen
data_DyRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43022000
_cell_length_b 3.43022000
_cell_length_c 3.43022000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyRh
_chemical_formula_sum 'Dy1 Rh1'
_cell_volume 40.36137233
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.50000000 0.50000000 0.50000000 1
|
mp-1227062 | # generated using pymatgen
data_CaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59961253
_cell_length_b 11.35460908
_cell_length_c 3.79226000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYb3
_chemical_formula_sum 'Ca2 Yb6'
_cell_volume 327.23650239
_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 1 0.01592689 0.47583323 0.41275301 1
Ca Ca1 1 0.50910317 -0.10993761 0.23569704 1
Yb Yb2 1 0.19350368 0.23955571 0.71705600 1
Yb Yb3 1 0.74335975 0.74319050 0.67186422 1
Yb Yb4 1 0.70775864 0.26649254 0.69143616 1
Yb Yb5 1 0.26414858 0.71569082 0.66843115 1
Yb Yb6 1 -0.14288497 -0.11942867 0.31232934 1
Yb Yb7 1 0.48473850 0.54055246 0.36383187 1
| 1.639266 | 2.690256 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CaYb3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.019714 | 35 | CaYb3 | # generated using pymatgen
data_CaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83157000
_cell_length_b 6.83156500
_cell_length_c 3.79226000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.41140000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYb3
_chemical_formula_sum 'Ca1 Yb3'
_cell_volume 163.61825127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.26428100 1
Yb Yb1 1 0.50000000 0.00000000 0.76057300 1
Yb Yb2 1 0.00000000 0.50000000 0.76057300 1
Yb Yb3 1 0.00000000 0.00000000 0.23600100 1
|
mp-1188688 | # generated using pymatgen
data_PuTcB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80516000
_cell_length_b 5.39697000
_cell_length_c 6.40178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuTcB2
_chemical_formula_sum 'Pu4 Tc4 B8'
_cell_volume 200.56952383
_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
Pu Pu0 1 0.16072522 0.40147610 0.60227992 1
Pu Pu1 1 0.97552644 0.74745669 0.30900516 1
Pu Pu2 1 0.51655773 0.76436954 0.32881665 1
Pu Pu3 1 0.51992577 0.14390677 0.99059084 1
Tc Tc4 1 0.20009645 0.29298323 -0.00322321 1
Tc Tc5 1 0.88810718 0.74435905 0.83088580 1
Tc Tc6 1 0.36532887 0.76142231 0.66705503 1
Tc Tc7 1 0.66187388 0.23039108 0.17235670 1
B B8 1 0.23926668 0.49884198 0.99582357 1
B B9 1 0.84493635 0.45074287 -0.01910446 1
B B10 1 0.43133900 0.27248054 0.44036230 1
B B11 1 0.54036366 0.86607863 0.57985221 1
B B12 1 0.59899391 1.06323139 0.54085922 1
B B13 1 0.40644677 0.10934471 0.51390706 1
B B14 1 0.76231238 0.00374153 0.08179260 1
B B15 1 0.27420830 0.84957754 0.90642143 1
| -1.651999 | 2.88602 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PuTcB2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.008609 | 62 | PuTcB2 | # generated using pymatgen
data_PuTcB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39697000
_cell_length_b 5.80516000
_cell_length_c 6.40178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuTcB2
_chemical_formula_sum 'Pu4 Tc4 B8'
_cell_volume 200.56952383
_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
Pu Pu0 1 0.25000000 0.00086000 0.34031700 1
Pu Pu1 1 0.25000000 0.50086000 0.15968300 1
Pu Pu2 1 0.75000000 0.99914000 0.65968300 1
Pu Pu3 1 0.75000000 0.49914000 0.84031700 1
Tc Tc4 1 0.25000000 0.18834300 0.81636400 1
Tc Tc5 1 0.25000000 0.68834300 0.68363600 1
Tc Tc6 1 0.75000000 0.81165700 0.18363600 1
Tc Tc7 1 0.75000000 0.31165700 0.31636400 1
B B8 1 0.08252200 0.37071900 0.53617800 1
B B9 1 0.41747800 0.87071900 0.96382200 1
B B10 1 0.58252200 0.62928100 0.46382200 1
B B11 1 0.91747800 0.12928100 0.03617800 1
B B12 1 0.91747800 0.62928100 0.46382200 1
B B13 1 0.58252200 0.12928100 0.03617800 1
B B14 1 0.41747800 0.37071900 0.53617800 1
B B15 1 0.08252200 0.87071900 0.96382200 1
|
mp-1025567 | # generated using pymatgen
data_NbCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.10296535
_cell_length_b 3.96528028
_cell_length_c 6.76833000
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.28990747
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCl2O
_chemical_formula_sum 'Nb4 Cl8 O4'
_cell_volume 366.78889162
_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 1 0.01621373 1.21673662 0.31307943 1
Nb Nb1 1 1.04956217 0.88863069 0.74100666 1
Nb Nb2 1 0.55188046 0.43838524 0.33217989 1
Nb Nb3 1 0.43932796 0.54336003 0.70709730 1
Cl Cl4 1 0.11771582 0.00944602 0.25220916 1
Cl Cl5 1 0.82865120 0.05261920 0.96491287 1
Cl Cl6 1 0.58728412 0.40901781 0.02620611 1
Cl Cl7 1 0.35214023 0.62549817 0.86544459 1
Cl Cl8 1 0.18611823 -0.02710245 0.64198288 1
Cl Cl9 1 0.88665802 0.11633016 0.38790865 1
Cl Cl10 1 0.64274786 0.46472278 0.46670890 1
Cl Cl11 1 0.29935332 0.38974929 0.27268840 1
O O12 1 0.05047569 0.55645727 0.31923726 1
O O13 1 0.99267848 0.58032550 0.74295298 1
O O14 1 0.51531601 1.06992148 0.26868248 1
O O15 1 0.50450034 0.87330293 0.66042696 1
| -2.045661 | 1.019419 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NbCl2O', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.9322 | 0 | 5 | NbCl2O | # generated using pymatgen
data_NbCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32490800
_cell_length_b 7.32490700
_cell_length_c 6.76833000
_cell_angle_alpha 76.25420000
_cell_angle_beta 76.25420000
_cell_angle_gamma 31.40840000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCl2O
_chemical_formula_sum 'Nb2 Cl4 O2'
_cell_volume 183.39444608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.95712000 0.04270200 0.28011700 1
Nb Nb1 1 0.95729800 0.04288000 0.71988300 1
Cl Cl2 1 0.88572500 0.86738800 0.06302000 1
Cl Cl3 1 0.13261200 0.11427500 0.93698000 1
Cl Cl4 1 0.85731600 0.85633800 0.57381700 1
Cl Cl5 1 0.14366200 0.14268400 0.42618300 1
O O6 1 0.49680200 0.50253400 0.27282700 1
O O7 1 0.49746600 0.50319800 0.72717300 1
|
mp-1208879 | # generated using pymatgen
data_SnIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91686000
_cell_length_b 4.44033000
_cell_length_c 11.59904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnIBr
_chemical_formula_sum 'Sn4 I4 Br4'
_cell_volume 459.25008113
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.05854226 0.15228503 0.12611655 1
Sn Sn1 1 0.87148851 0.73178801 0.88072167 1
Sn Sn2 1 0.35227388 0.70641895 0.59464941 1
Sn Sn3 1 0.60548655 -0.02183357 0.36882276 1
I I4 1 -0.02054749 0.21140769 0.70251759 1
I I5 1 1.00857834 0.63243150 0.31984930 1
I I6 1 0.45543766 0.88287161 0.09096031 1
I I7 1 0.47611709 0.31771380 0.81990379 1
Br Br8 1 0.06342513 0.72782984 1.00981015 1
Br Br9 1 0.83705643 0.28387945 0.02614381 1
Br Br10 1 0.25469254 0.18697633 0.45308688 1
Br Br11 1 0.72793326 0.72481626 0.56397305 1
| -0.832663 | -0.231209 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SnIBr', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 2.3803 | 0.000183 | 62 | SnIBr | # generated using pymatgen
data_SnIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44033000
_cell_length_b 8.91686000
_cell_length_c 11.59904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnIBr
_chemical_formula_sum 'Sn4 I4 Br4'
_cell_volume 459.25008113
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.25000000 0.62222800 0.64713000 1
Sn Sn1 1 0.75000000 0.37777200 0.35287000 1
Sn Sn2 1 0.75000000 0.87777200 0.14713000 1
Sn Sn3 1 0.25000000 0.12222800 0.85287000 1
I I4 1 0.25000000 0.51057200 0.19422700 1
I I5 1 0.75000000 0.48942800 0.80577300 1
I I6 1 0.75000000 0.98942800 0.69422700 1
I I7 1 0.25000000 0.01057200 0.30577300 1
Br Br8 1 0.25000000 0.83764100 0.95725900 1
Br Br9 1 0.75000000 0.16235900 0.04274100 1
Br Br10 1 0.75000000 0.66235900 0.45725900 1
Br Br11 1 0.25000000 0.33764100 0.54274100 1
|
mp-864788 | # generated using pymatgen
data_NbInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52010417
_cell_length_b 4.52011600
_cell_length_c 6.39240711
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInRu2
_chemical_formula_sum 'Nb2 In2 Ru4'
_cell_volume 130.60579582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.08807406 -0.09960207 0.46859477 1
Nb Nb1 1 0.53345006 0.32004376 -0.14763998 1
In In2 1 0.22557016 0.02257914 -0.05241340 1
In In3 1 0.52285489 0.59524264 0.39687746 1
Ru Ru4 1 0.01432611 0.52467364 0.31106866 1
Ru Ru5 1 -0.20559518 0.71170197 0.66000795 1
Ru Ru6 1 0.50537508 -0.16179226 0.74460373 1
Ru Ru7 1 0.43572313 0.05139816 0.26702100 1
| -0.000619 | 4.376091 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NbInRu2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | NbInRu2 | # generated using pymatgen
data_NbInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52011200
_cell_length_b 4.52011600
_cell_length_c 4.52011000
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99990000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInRu2
_chemical_formula_sum 'Nb1 In1 Ru2'
_cell_volume 65.30289789
_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
Nb Nb0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
|
mp-1078624 | # generated using pymatgen
data_LaCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47188982
_cell_length_b 5.47414414
_cell_length_c 7.43831000
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.33600700
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoC2
_chemical_formula_sum 'La4 Co4 C8'
_cell_volume 217.66222827
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.63201455 0.54830072 0.36629641 1
La La1 1 0.37509868 0.32905404 -0.03179991 1
La La2 1 1.00395331 0.89258583 0.54675002 1
La La3 1 0.90022248 0.12392427 0.09930655 1
Co Co4 1 -0.04427754 0.24966916 0.74548801 1
Co Co5 1 -0.03982973 0.70948133 0.18852679 1
Co Co6 1 0.43391883 0.99445023 0.69975612 1
Co Co7 1 0.67762317 0.16414940 0.26816195 1
C C8 1 0.35133574 0.26246036 0.76964358 1
C C9 1 0.44189059 0.81855525 0.19658543 1
C C10 1 0.86843730 0.62341592 0.72999863 1
C C11 1 0.87841129 0.33794456 0.14917026 1
C C12 1 0.40686440 -0.04696857 0.95923850 1
C C13 1 0.40865007 0.95696061 0.42318721 1
C C14 1 0.92461745 0.44984978 0.86463320 1
C C15 1 0.94362686 0.28573681 0.54171412 1
| -0.49821 | 1.477087 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LaCoC2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.015 | 0 | 9 | LaCoC2 | # generated using pymatgen
data_LaCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87000700
_cell_length_b 3.87000800
_cell_length_c 7.43831000
_cell_angle_alpha 81.31290000
_cell_angle_beta 81.31290000
_cell_angle_gamma 90.02360000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoC2
_chemical_formula_sum 'La2 Co2 C4'
_cell_volume 108.83111401
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.92676400 0.07380500 0.50204400 1
La La1 1 0.07380500 0.92676400 0.00204400 1
Co Co2 1 0.37261000 0.51272600 0.69472300 1
Co Co3 1 0.51272600 0.37261000 0.19472300 1
C C4 1 0.85068400 0.49008100 0.77442200 1
C C5 1 0.49008100 0.85068400 0.27442200 1
C C6 1 0.59544700 0.44388300 0.92581200 1
C C7 1 0.44388300 0.59544700 0.42581200 1
|
mp-1103289 | # generated using pymatgen
data_LuNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84588000
_cell_length_b 3.84588000
_cell_length_c 15.02009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNiP
_chemical_formula_sum 'Lu4 Ni4 P4'
_cell_volume 192.39537375
_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 1 0.00923281 -0.17467477 -0.06074881 1
Lu Lu1 1 0.04556813 -0.05796830 0.55495934 1
Lu Lu2 1 0.13256761 -0.12939687 0.26639015 1
Lu Lu3 1 0.01029647 0.04450244 0.76319747 1
Ni Ni4 1 0.42463674 0.92207263 0.40250334 1
Ni Ni5 1 0.74044801 0.23584078 0.67649042 1
Ni Ni6 1 0.72728149 0.74849008 0.88195222 1
Ni Ni7 1 0.30469965 0.58588692 0.14260800 1
P P8 1 0.47439696 0.79122187 0.88821297 1
P P9 1 0.45355472 0.18525754 0.09657654 1
P P10 1 0.50094193 0.14707981 0.32916726 1
P P11 1 0.62099089 0.82414918 0.56954689 1
| -0.60333 | 7.040045 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LuNiP', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 194 | LuNiP | # generated using pymatgen
data_LuNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84588000
_cell_length_b 3.84588000
_cell_length_c 15.02009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNiP
_chemical_formula_sum 'Lu4 Ni4 P4'
_cell_volume 192.39537375
_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 1 0.00000000 0.00000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Lu Lu2 1 0.00000000 0.00000000 0.25000000 1
Lu Lu3 1 0.00000000 0.00000000 0.75000000 1
Ni Ni4 1 0.33333333 0.66666667 0.37008800 1
Ni Ni5 1 0.66666667 0.33333333 0.62991200 1
Ni Ni6 1 0.66666667 0.33333333 0.87008800 1
Ni Ni7 1 0.33333333 0.66666667 0.12991200 1
P P8 1 0.33333333 0.66666667 0.87931400 1
P P9 1 0.66666667 0.33333333 0.12068600 1
P P10 1 0.66666667 0.33333333 0.37931400 1
P P11 1 0.33333333 0.66666667 0.62068600 1
|
mp-1080083 | # generated using pymatgen
data_PrPOsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07528000
_cell_length_b 4.07528000
_cell_length_c 8.35243000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPOsO
_chemical_formula_sum 'Pr2 P2 Os2 O2'
_cell_volume 138.71638132
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 -0.17009090 0.53386704 0.81562108 1
Pr Pr1 1 0.44191701 -0.00247009 0.16021726 1
P P2 1 -0.01166310 0.57007510 0.41535139 1
P P3 1 0.34873424 -0.16498267 0.58394980 1
Os Os4 1 0.17030324 -0.10157182 0.52562567 1
Os Os5 1 0.53993224 0.42212563 0.47451782 1
O O6 1 -0.15290780 0.09871639 -0.02457735 1
O O7 1 0.46693011 0.37046652 -0.04100306 1
| -1.896442 | 4.615232 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PrPOsO', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 129 | PrPOsO | # generated using pymatgen
data_PrPOsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07528000
_cell_length_b 4.07528000
_cell_length_c 8.35243000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPOsO
_chemical_formula_sum 'Pr2 P2 Os2 O2'
_cell_volume 138.71638132
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.85663500 1
Pr Pr1 1 0.50000000 0.00000000 0.14336500 1
P P2 1 0.00000000 0.50000000 0.35827000 1
P P3 1 0.50000000 0.00000000 0.64173000 1
Os Os4 1 0.00000000 0.00000000 0.50000000 1
Os Os5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.50000000 0.50000000 0.00000000 1
|
mp-865811 | # generated using pymatgen
data_LaYbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50019489
_cell_length_b 7.50019489
_cell_length_c 7.50019489
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYbAg2
_chemical_formula_sum 'La4 Yb4 Ag8'
_cell_volume 421.90788854
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.07467976 0.06439433 0.41513792 1
La La1 1 0.56337576 -0.03041550 0.01514139 1
La La2 1 -0.03958843 0.52165928 0.04611457 1
La La3 1 0.50521304 0.52684780 0.58532129 1
Yb Yb4 1 0.00052384 -0.14905956 -0.01055442 1
Yb Yb5 1 0.41791876 0.47766328 -0.06643899 1
Yb Yb6 1 0.45964736 0.10330629 0.51643186 1
Yb Yb7 1 0.06917390 0.41241072 0.47397522 1
Ag Ag8 1 0.37589114 0.25705394 0.34031611 1
Ag Ag9 1 0.75593906 0.77065222 0.79353843 1
Ag Ag10 1 0.69179150 0.27023405 0.33098338 1
Ag Ag11 1 0.25382064 0.75943762 0.72569856 1
Ag Ag12 1 0.66356789 0.78724089 0.26599279 1
Ag Ag13 1 0.14854221 0.42207827 0.84340056 1
Ag Ag14 1 0.30327114 0.69444438 0.37371900 1
Ag Ag15 1 0.78303478 0.26400999 0.79462988 1
| -0.114877 | 2.223875 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LaYbAg2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | LaYbAg2 | # generated using pymatgen
data_LaYbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30343700
_cell_length_b 5.30343900
_cell_length_c 5.30344000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYbAg2
_chemical_formula_sum 'La1 Yb1 Ag2'
_cell_volume 105.47697212
_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
La La0 1 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
mp-863737 | # generated using pymatgen
data_Ho3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82451000
_cell_length_b 4.82451000
_cell_length_c 4.82451000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3In
_chemical_formula_sum 'Ho3 In1'
_cell_volume 112.29479658
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 -0.02294563 0.51288974 0.46236080 1
Ho Ho1 1 0.54175671 0.11439442 0.43450116 1
Ho Ho2 1 0.47099474 0.52347256 0.21978262 1
In In3 1 0.03808353 -0.10849665 -0.11868823 1
| -0.286329 | 1.810787 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ho3In', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.001816 | 221 | Ho3In | # generated using pymatgen
data_Ho3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82451000
_cell_length_b 4.82451000
_cell_length_c 4.82451000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3In
_chemical_formula_sum 'Ho3 In1'
_cell_volume 112.29479658
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.50000000 0.50000000 1
Ho Ho1 1 0.50000000 0.00000000 0.50000000 1
Ho Ho2 1 0.50000000 0.50000000 0.00000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
mp-22645 | # generated using pymatgen
data_PrSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60184000
_cell_length_b 4.73941000
_cell_length_c 8.06904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnPd
_chemical_formula_sum 'Pr4 Sn4 Pd4'
_cell_volume 290.71328156
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.15237791 0.53842911 0.89640512 1
Pr Pr1 1 0.98464644 0.18187714 0.23820283 1
Pr Pr2 1 0.50856668 0.36596627 0.41069625 1
Pr Pr3 1 0.50648316 0.71905142 0.60717467 1
Sn Sn4 1 0.31951126 0.75648867 0.36211247 1
Sn Sn5 1 0.91862144 0.30391475 0.72900277 1
Sn Sn6 1 0.31851654 0.24373272 0.81821484 1
Sn Sn7 1 0.62335957 0.61420365 0.11587087 1
Pd Pd8 1 0.06539248 0.27923548 0.61816431 1
Pd Pd9 1 0.73212381 0.57901628 0.48696534 1
Pd Pd10 1 0.14807865 0.53086380 0.08613364 1
Pd Pd11 1 0.57184779 0.28463807 0.93882702 1
| -1.053054 | 5.789322 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PrSnPd', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.005057 | 62 | PrSnPd | # generated using pymatgen
data_PrSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73941000
_cell_length_b 7.60184000
_cell_length_c 8.06904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnPd
_chemical_formula_sum 'Pr4 Sn4 Pd4'
_cell_volume 290.71328156
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.48691400 0.70058400 1
Pr Pr1 1 0.75000000 0.51308600 0.29941600 1
Pr Pr2 1 0.25000000 0.98691400 0.79941600 1
Pr Pr3 1 0.75000000 0.01308600 0.20058400 1
Sn Sn4 1 0.25000000 0.81377500 0.41320000 1
Sn Sn5 1 0.75000000 0.68622500 0.91320000 1
Sn Sn6 1 0.25000000 0.31377500 0.08680000 1
Sn Sn7 1 0.75000000 0.18622500 0.58680000 1
Pd Pd8 1 0.75000000 0.30005100 0.91393600 1
Pd Pd9 1 0.25000000 0.19994900 0.41393600 1
Pd Pd10 1 0.75000000 0.80005100 0.58606400 1
Pd Pd11 1 0.25000000 0.69994900 0.08606400 1
|
mp-697111 | # generated using pymatgen
data_H2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45238468
_cell_length_b 7.70756191
_cell_length_c 7.27886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2O
_chemical_formula_sum 'H16 O8'
_cell_volume 249.78886112
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.07877015 0.40812417 0.54776621 1
H H1 1 0.87425696 0.60682095 0.97899072 1
H H2 1 0.75874890 0.29057330 0.38950033 1
H H3 1 0.19744994 0.82158049 0.89214463 1
H H4 1 0.62264695 0.81901083 0.41576038 1
H H5 1 0.25196570 0.21183441 0.96494655 1
H H6 1 0.24897510 0.81499471 0.54199679 1
H H7 1 0.55304895 0.19276077 1.07252675 1
H H8 1 -0.03230247 0.32349845 0.14929226 1
H H9 1 -0.07876663 0.67483672 0.55975469 1
H H10 1 0.44478263 0.87411754 0.29480125 1
H H11 1 0.47956944 0.24872198 0.85854183 1
H H12 1 0.13111090 0.45477895 0.06649071 1
H H13 1 -0.09366934 0.50391477 0.50961149 1
H H14 1 0.44329231 0.97517868 0.02587787 1
H H15 1 0.51413925 0.04204704 0.56361360 1
O O16 1 0.06485258 0.36134911 0.48755986 1
O O17 1 0.19829939 0.66634159 0.98655606 1
O O18 1 0.45748298 0.81622353 0.50481481 1
O O19 1 0.34701547 0.09323966 0.98382631 1
O O20 1 0.00204063 0.41483351 0.05362439 1
O O21 1 0.02506341 0.64528957 0.47988832 1
O O22 1 0.45051029 0.88957533 0.04717739 1
O O23 1 0.56176338 0.16112900 0.58049767 1
| -2.317012 | 0.009869 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'H2O', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 5.5306 | 0 | 36 | H2O | # generated using pymatgen
data_H2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45057000
_cell_length_b 4.45056700
_cell_length_c 7.27886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97300000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2O
_chemical_formula_sum 'H8 O4'
_cell_volume 124.89443042
_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 1 0.66268400 0.33731600 0.69712500 1
H H1 1 0.33731600 0.66268400 0.19712500 1
H H2 1 0.54022400 0.45977600 0.51958300 1
H H3 1 0.45977600 0.54022400 0.01958300 1
H H4 1 0.44825500 0.90917000 0.48322600 1
H H5 1 0.09083000 0.55174500 0.48322600 1
H H6 1 0.55174500 0.09083000 0.98322600 1
H H7 1 0.90917000 0.44825500 0.98322600 1
O O8 1 0.66460900 0.33539100 0.56024900 1
O O9 1 0.33539100 0.66460900 0.06024900 1
O O10 1 0.33344400 0.66655600 0.43459100 1
O O11 1 0.66655600 0.33344400 0.93459100 1
|
mp-1019109 | # generated using pymatgen
data_SmGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31918000
_cell_length_b 4.31918000
_cell_length_c 6.78048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGeRu
_chemical_formula_sum 'Sm2 Ge2 Ru2'
_cell_volume 126.49199617
_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 1 0.03624332 0.49256394 0.40009245 1
Sm Sm1 1 0.52963785 0.03211353 0.77688069 1
Ge Ge2 1 0.14564798 0.45971091 0.90521301 1
Ge Ge3 1 0.51192977 0.02515268 0.16762793 1
Ru Ru4 1 0.10362077 -0.06904049 -0.11395539 1
Ru Ru5 1 0.40579944 0.48298321 0.06187676 1
| -0.706803 | 2.419693 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SmGeRu', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 129 | SmGeRu | # generated using pymatgen
data_SmGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31918000
_cell_length_b 4.31918000
_cell_length_c 6.78048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGeRu
_chemical_formula_sum 'Sm2 Ge2 Ru2'
_cell_volume 126.49199617
_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 1 0.00000000 0.50000000 0.31187800 1
Sm Sm1 1 0.50000000 0.00000000 0.68812200 1
Ge Ge2 1 0.00000000 0.50000000 0.80146200 1
Ge Ge3 1 0.50000000 0.00000000 0.19853800 1
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 0.00000000 1
|
mp-866071 | # generated using pymatgen
data_MgTaOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29672949
_cell_length_b 6.29672949
_cell_length_c 6.29672949
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaOs2
_chemical_formula_sum 'Mg4 Ta4 Os8'
_cell_volume 249.65778250
_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 1 -0.04819702 -0.05913033 0.61063011 1
Mg Mg1 1 0.39679002 -0.17919439 -0.08114244 1
Mg Mg2 1 0.01238436 0.47058987 -0.03406220 1
Mg Mg3 1 0.46176794 0.54584543 0.53355942 1
Ta Ta4 1 0.00724884 -0.01818596 0.03692815 1
Ta Ta5 1 0.46231404 0.39276508 -0.06706686 1
Ta Ta6 1 0.51007894 -0.07680152 0.48779564 1
Ta Ta7 1 0.06399212 0.55862025 0.42034329 1
Os Os8 1 0.35743396 0.14495012 0.30560922 1
Os Os9 1 0.68584374 0.85654774 0.65993036 1
Os Os10 1 0.67396519 0.15912512 0.23488863 1
Os Os11 1 0.33334546 0.87793036 0.88880571 1
Os Os12 1 0.68752964 0.75945248 0.32868897 1
Os Os13 1 0.18372790 0.21293472 0.76880761 1
Os Os14 1 0.25752789 0.88211542 0.15841981 1
Os Os15 1 0.82356970 0.25897054 0.82745491 1
| -0.42495 | 2.816614 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgTaOs2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | MgTaOs2 | # generated using pymatgen
data_MgTaOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45245700
_cell_length_b 4.45246000
_cell_length_c 4.45246000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaOs2
_chemical_formula_sum 'Mg1 Ta1 Os2'
_cell_volume 62.41444562
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 0.25000000 0.25000000 0.25000000 1
Os Os3 1 0.75000000 0.75000000 0.75000000 1
|
mp-639496 | # generated using pymatgen
data_EuIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70800767
_cell_length_b 11.16533427
_cell_length_c 7.68698000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuIn2Au
_chemical_formula_sum 'Eu4 In8 Au4'
_cell_volume 404.07747567
_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
Eu Eu0 1 0.09954931 0.44134657 0.74330891 1
Eu Eu1 1 -0.08401214 0.50533899 0.10769227 1
Eu Eu2 1 0.54740553 0.95752129 0.71565734 1
Eu Eu3 1 0.24483327 0.03103007 0.17833945 1
In In4 1 -0.06951676 0.22017133 0.54317714 1
In In5 1 0.04859573 0.87572663 0.43711951 1
In In6 1 0.09242612 0.92738912 0.01072924 1
In In7 1 0.03968032 0.20697870 0.85961034 1
In In8 1 0.58397117 0.69186674 0.57124857 1
In In9 1 0.59320275 0.31920078 0.47654374 1
In In10 1 0.47303755 0.53144662 0.14825477 1
In In11 1 0.33018277 0.63654859 1.01105640 1
Au Au12 1 -0.01565164 0.23010792 0.13704089 1
Au Au13 1 -0.09720796 0.69180368 0.76438480 1
Au Au14 1 0.36554752 0.79001517 0.23081176 1
Au Au15 1 0.54133358 0.21317407 0.79453290 1
| -1.981415 | 1.259044 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'EuIn2Au', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 63 | EuIn2Au | # generated using pymatgen
data_EuIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05867000
_cell_length_b 6.05867400
_cell_length_c 7.68698000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.27330000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuIn2Au
_chemical_formula_sum 'Eu2 In4 Au2'
_cell_volume 202.03873797
_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
Eu Eu0 1 0.57612300 0.42387700 0.25000000 1
Eu Eu1 1 0.42387700 0.57612300 0.75000000 1
In In2 1 0.13370300 0.86629700 0.55094000 1
In In3 1 0.86629700 0.13370300 0.44906000 1
In In4 1 0.13370300 0.86629700 0.94906000 1
In In5 1 0.86629700 0.13370300 0.05094000 1
Au Au6 1 0.28858700 0.71141300 0.25000000 1
Au Au7 1 0.71141300 0.28858700 0.75000000 1
|
mp-1152 | # generated using pymatgen
data_TiRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86166000
_cell_length_b 3.86166000
_cell_length_c 3.86166000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiRh3
_chemical_formula_sum 'Ti1 Rh3'
_cell_volume 57.58668792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.08866715 -0.16035645 0.09662920 1
Rh Rh1 1 -0.19933372 0.30548742 0.26509709 1
Rh Rh2 1 0.61650277 -0.16120908 0.41960995 1
Rh Rh3 1 0.62127688 0.57333057 -0.21892996 1
| -0.78484 | 0.844004 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiRh3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 221 | TiRh3 | # generated using pymatgen
data_TiRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86166000
_cell_length_b 3.86166000
_cell_length_c 3.86166000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiRh3
_chemical_formula_sum 'Ti1 Rh3'
_cell_volume 57.58668792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.50000000 0.50000000 0.00000000 1
Rh Rh2 1 0.50000000 0.00000000 0.50000000 1
Rh Rh3 1 0.00000000 0.50000000 0.50000000 1
|
mp-632291 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38094348
_cell_length_b 3.38094348
_cell_length_c 4.12053714
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H4
_cell_volume 47.10094865
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.23535092 -0.09539034 0.34264681 1
H H1 1 0.01473049 0.16484896 0.76911262 1
H H2 1 0.26680629 0.60777541 0.62644401 1
H H3 1 0.73226518 0.54717697 0.29769255 1
| -1.738147 | 1.168358 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'H2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 9.0012 | 0.001386 | 139 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15596400
_cell_length_b 3.15596000
_cell_length_c 3.15596000
_cell_angle_alpha 115.22480000
_cell_angle_beta 115.22480000
_cell_angle_gamma 98.49120000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H2
_cell_volume 23.55047431
_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
H H0 1 0.90896500 0.90896500 0.00000000 1
H H1 1 0.09103500 0.09103500 0.00000000 1
|
mp-1184424 | # generated using pymatgen
data_DyYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54562416
_cell_length_b 7.54562416
_cell_length_c 7.54562416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYIn2
_chemical_formula_sum 'Dy4 Y4 In8'
_cell_volume 429.62100716
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 -0.03125208 -0.03484676 0.47473627 1
Dy Dy1 1 0.46061272 -0.07261492 0.00822796 1
Dy Dy2 1 0.04141896 0.46792563 0.14246866 1
Dy Dy3 1 0.45595486 0.42985150 0.49918712 1
Y Y4 1 -0.06495152 -0.05777898 0.07140060 1
Y Y5 1 0.45153450 0.41294600 -0.00887962 1
Y Y6 1 0.58218448 -0.11665142 0.58137225 1
Y Y7 1 0.01068976 0.48247942 0.59690953 1
In In8 1 0.20801793 0.34422378 0.10800178 1
In In9 1 0.72819693 0.64474062 0.83930299 1
In In10 1 0.69321581 0.31016253 0.16529233 1
In In11 1 0.18371647 0.78091985 0.72965260 1
In In12 1 0.81380722 0.68200092 0.35030059 1
In In13 1 0.25571575 0.19781342 0.76173277 1
In In14 1 0.23317562 0.67841732 0.25343718 1
In In15 1 0.71096650 0.24559618 0.80417973 1
| -0.755516 | 2.012373 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyYIn2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | DyYIn2 | # generated using pymatgen
data_DyYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33556000
_cell_length_b 5.33556200
_cell_length_c 5.33556000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYIn2
_chemical_formula_sum 'Dy1 Y1 In2'
_cell_volume 107.40525173
_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
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
mp-1206668 | # generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06133850
_cell_length_b 4.06133850
_cell_length_c 3.87724000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiAs
_chemical_formula_sum 'Dy1 Ni1 As1'
_cell_volume 55.38494037
_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
Dy Dy0 1 0.60476794 0.49463139 0.53913640 1
Ni Ni1 1 0.29758801 0.54253505 -0.05814449 1
As As2 1 -0.09242943 -0.01533626 -0.06011401 1
| -0.612913 | 0.850353 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyNiAs', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.00349 | 187 | DyNiAs | # generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06134000
_cell_length_b 4.06133700
_cell_length_c 3.87724000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiAs
_chemical_formula_sum 'Dy1 Ni1 As1'
_cell_volume 55.38494037
_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
Dy Dy0 1 0.66666667 0.33333333 0.50000000 1
Ni Ni1 1 0.33333333 0.66666667 0.00000000 1
As As2 1 0.00000000 0.00000000 0.00000000 1
|
mp-972504 | # generated using pymatgen
data_Sm2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35183113
_cell_length_b 7.35183113
_cell_length_c 7.35183113
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2AlZn
_chemical_formula_sum 'Sm8 Al4 Zn4'
_cell_volume 397.36221560
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.15069973 0.16606069 0.12162684 1
Sm Sm1 1 0.59658194 0.71657023 0.72291774 1
Sm Sm2 1 0.89770391 0.27540860 0.29734704 1
Sm Sm3 1 0.11076832 0.83496165 0.79784880 1
Sm Sm4 1 0.68271647 0.68192350 0.28605247 1
Sm Sm5 1 0.25792214 0.34457161 0.75476296 1
Sm Sm6 1 0.18332607 0.91153797 0.26698248 1
Sm Sm7 1 0.73455237 0.29065222 0.72542534 1
Al Al8 1 -0.02804319 0.01081612 0.45718681 1
Al Al9 1 0.53794938 -0.08922007 -0.01023195 1
Al Al10 1 -0.12392761 0.53505712 0.04173981 1
Al Al11 1 0.44849769 0.46883147 0.30848437 1
Zn Zn12 1 -0.00653565 0.03980016 -0.03179789 1
Zn Zn13 1 0.42074466 0.55740590 -0.09149901 1
Zn Zn14 1 0.58457309 -0.01214685 0.54103000 1
Zn Zn15 1 0.10831975 0.51390289 0.59061519 1
| -0.191284 | 2.856033 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Sm2AlZn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.014655 | 225 | Sm2AlZn | # generated using pymatgen
data_Sm2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19852800
_cell_length_b 5.19852700
_cell_length_c 5.19853000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2AlZn
_chemical_formula_sum 'Sm2 Al1 Zn1'
_cell_volume 99.34055371
_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
Sm Sm0 1 0.25000000 0.25000000 0.25000000 1
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
|
mp-1072956 | # generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64398000
_cell_length_b 4.73495000
_cell_length_c 3.09233000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgF2
_chemical_formula_sum 'Mg2 F4'
_cell_volume 67.99728488
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 -0.17867696 0.00482978 0.00523791 1
Mg Mg1 1 0.62528055 0.53276882 0.77453282 1
F F2 1 0.09436631 0.82393033 0.41487443 1
F F3 1 0.87538929 0.30350544 0.27029431 1
F F4 1 0.72335872 0.73360543 -0.00716272 1
F F5 1 0.30159170 0.29752557 -0.41757845 1
| -2.94434 | 0.27351 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgF2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 6.8692 | 0.002473 | 58 | MgF2 | # generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09233000
_cell_length_b 4.64398000
_cell_length_c 4.73495000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgF2
_chemical_formula_sum 'Mg2 F4'
_cell_volume 67.99728488
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.50000000 0.78583200 0.17981600 1
F F3 1 0.50000000 0.21416800 0.82018400 1
F F4 1 0.00000000 0.28583200 0.32018400 1
F F5 1 0.00000000 0.71416800 0.67981600 1
|
mp-10533 | # generated using pymatgen
data_YCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.48885000
_cell_length_b 3.96219000
_cell_length_c 6.26498000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuS2
_chemical_formula_sum 'Y4 Cu4 S8'
_cell_volume 334.83427803
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.17114735 0.17963057 0.51938722 1
Y Y1 1 0.89625294 0.78162544 0.51986156 1
Y Y2 1 0.39592172 0.91106245 0.03614435 1
Y Y3 1 0.64014082 0.26564619 1.04602262 1
Cu Cu4 1 0.00998681 0.79681623 0.71783887 1
Cu Cu5 1 0.95455719 0.33267127 0.15521018 1
Cu Cu6 1 0.44485110 0.19836266 0.38121318 1
Cu Cu7 1 0.58927339 0.78152051 0.61499039 1
S S8 1 0.08628935 0.75618653 0.38243048 1
S S9 1 1.00015693 0.11499655 0.69399092 1
S S10 1 0.45636656 0.25264921 0.60413947 1
S S11 1 0.55423213 0.84943783 0.09281281 1
S S12 1 0.25805639 0.84211040 0.79190730 1
S S13 1 0.75428182 0.09106186 0.20226499 1
S S14 1 0.35118534 0.19896404 0.03904958 1
S S15 1 0.75101482 0.70604338 0.80719980 1
| -1.70213 | 4.269678 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YCuS2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 1.6123 | 0 | 62 | YCuS2 | # generated using pymatgen
data_YCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96219000
_cell_length_b 6.26498000
_cell_length_c 13.48885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuS2
_chemical_formula_sum 'Y4 Cu4 S8'
_cell_volume 334.83427803
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.50002200 0.13351500 1
Y Y1 1 0.75000000 0.49997800 0.86648500 1
Y Y2 1 0.75000000 0.00002200 0.36648500 1
Y Y3 1 0.25000000 0.99997800 0.63351500 1
Cu Cu4 1 0.25000000 0.12581700 0.95547400 1
Cu Cu5 1 0.75000000 0.62581700 0.54452600 1
Cu Cu6 1 0.75000000 0.87418300 0.04452600 1
Cu Cu7 1 0.25000000 0.37418300 0.45547400 1
S S8 1 0.25000000 0.25808300 0.79639700 1
S S9 1 0.75000000 0.74191700 0.20360300 1
S S10 1 0.75000000 0.75808300 0.70360300 1
S S11 1 0.25000000 0.24191700 0.29639700 1
S S12 1 0.25000000 0.74742000 0.96051300 1
S S13 1 0.25000000 0.75258000 0.46051300 1
S S14 1 0.75000000 0.24742000 0.53948700 1
S S15 1 0.75000000 0.25258000 0.03948700 1
|
mp-2154 | # generated using pymatgen
data_CeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80019941
_cell_length_b 5.80019941
_cell_length_c 5.80019941
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeP
_chemical_formula_sum 'Ce4 P4'
_cell_volume 195.13212515
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00887826 0.11010245 -0.20060955 1
Ce Ce1 1 0.44459594 0.61400639 0.06026920 1
Ce Ce2 1 0.67404119 0.07683754 0.51131981 1
Ce Ce3 1 0.04712695 0.57649028 0.62776385 1
P P4 1 -0.03087072 0.15685867 0.51876829 1
P P5 1 0.56248990 0.08540789 0.03745647 1
P P6 1 0.00904475 0.51371471 -0.10598995 1
P P7 1 0.47072083 0.40353664 0.39887025 1
| -1.059552 | 2.715109 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeP', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | CeP | # generated using pymatgen
data_CeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10135800
_cell_length_b 4.10136300
_cell_length_c 4.10136000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeP
_chemical_formula_sum 'Ce1 P1'
_cell_volume 48.78303123
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.50000000 0.50000000 0.50000000 1
|
mp-30379 | # generated using pymatgen
data_GaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38795000
_cell_length_b 3.59269000
_cell_length_c 6.45392000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAu
_chemical_formula_sum 'Ga4 Au4'
_cell_volume 148.11697405
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.12053271 0.10789869 0.61723641 1
Ga Ga1 1 0.71222030 0.62956613 0.46374753 1
Ga Ga2 1 0.40909148 0.90203041 0.19685548 1
Ga Ga3 1 0.73215606 -0.04924076 0.89544700 1
Au Au4 1 0.01668423 0.18510903 0.15610542 1
Au Au5 1 1.08737549 0.77805312 0.82168976 1
Au Au6 1 0.49354377 0.76783654 0.66094943 1
Au Au7 1 0.56679562 0.15236112 0.41849594 1
| 0.027497 | 2.611554 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GaAu', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 62 | GaAu | # generated using pymatgen
data_GaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59269000
_cell_length_b 6.38795000
_cell_length_c 6.45392000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAu
_chemical_formula_sum 'Ga4 Au4'
_cell_volume 148.11697405
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.75000000 0.31665200 0.92975900 1
Ga Ga1 1 0.75000000 0.81665200 0.57024100 1
Ga Ga2 1 0.25000000 0.18334800 0.42975900 1
Ga Ga3 1 0.25000000 0.68334800 0.07024100 1
Au Au4 1 0.25000000 0.00640900 0.80918700 1
Au Au5 1 0.75000000 0.49359100 0.30918700 1
Au Au6 1 0.75000000 0.99359100 0.19081300 1
Au Au7 1 0.25000000 0.50640900 0.69081300 1
|
mp-865875 | # generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45589198
_cell_length_b 6.45589198
_cell_length_c 6.45589198
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ag
_chemical_formula_sum 'Li12 Ag4'
_cell_volume 269.07216024
_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 0.20350414 0.38221589 0.22150617 1
Li Li1 1 0.75527781 0.69701693 0.73370354 1
Li Li2 1 0.65166039 0.35221404 0.25260579 1
Li Li3 1 0.37900359 0.65217942 0.65886022 1
Li Li4 1 0.72737076 0.67800012 0.24292153 1
Li Li5 1 0.21883934 0.24927995 0.69549931 1
Li Li6 1 0.31881353 0.86871291 0.29703848 1
Li Li7 1 0.53522742 0.28665747 0.77948040 1
Li Li8 1 -0.07383994 0.03126345 0.51908953 1
Li Li9 1 0.40115304 0.00733855 0.06950052 1
Li Li10 1 0.04430062 0.33462208 0.06564733 1
Li Li11 1 0.38434845 0.48804565 0.48694893 1
Ag Ag12 1 -0.09345271 -0.08394739 0.12445726 1
Ag Ag13 1 0.49642460 0.40807501 0.03014796 1
Ag Ag14 1 0.45070576 0.03685112 0.51732679 1
Ag Ag15 1 -0.00870094 0.64705438 0.48185600 1
| -0.282132 | 0.594079 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li3Ag', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Li3Ag | # generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56500300
_cell_length_b 4.56500200
_cell_length_c 4.56501000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ag
_chemical_formula_sum 'Li3 Ag1'
_cell_volume 67.26804016
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
|
mp-1227246 | # generated using pymatgen
data_CaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12133300
_cell_length_b 4.08101000
_cell_length_c 4.12146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.98500000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuSi
_chemical_formula_sum 'Ca1 Cu1 Si1'
_cell_volume 60.04166267
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00205319 0.00916128 0.05985478 1
Cu Cu1 1 0.51043314 0.45826082 0.14221227 1
Si Si2 1 0.58665349 0.35258377 0.64713104 1
| -0.376877 | 0.926675 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CaCuSi', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.006478 | 187 | CaCuSi | # generated using pymatgen
data_CaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12146000
_cell_length_b 4.12133300
_cell_length_c 4.08101000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.01500000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuSi
_chemical_formula_sum 'Ca1 Cu1 Si1'
_cell_volume 60.04166267
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.99975900 0.00003300 0.00000000 1
Cu Cu1 1 0.66696800 0.66618300 0.50000000 1
Si Si2 1 0.33317300 0.33378400 0.50000000 1
|
mp-1187111 | # generated using pymatgen
data_Sr2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79669561
_cell_length_b 7.79669561
_cell_length_c 7.79669561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnGa
_chemical_formula_sum 'Sr8 Zn4 Ga4'
_cell_volume 473.94913821
_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 1 0.25206995 0.30108328 0.16706460 1
Sr Sr1 1 0.81050855 0.74480787 0.68185238 1
Sr Sr2 1 0.79258039 0.18461506 0.25847466 1
Sr Sr3 1 0.21533249 0.77773580 0.77466251 1
Sr Sr4 1 0.71209858 0.70098227 0.27471405 1
Sr Sr5 1 0.24424575 0.25642183 0.83330671 1
Sr Sr6 1 0.31423611 0.75456790 0.34870407 1
Sr Sr7 1 0.66258371 0.16034206 0.81285470 1
Zn Zn8 1 -0.08564769 -0.15354234 0.04644377 1
Zn Zn9 1 0.49828900 0.51416323 0.06154097 1
Zn Zn10 1 0.54787688 0.02696150 0.60532397 1
Zn Zn11 1 -0.00144506 0.43211094 0.49231608 1
Ga Ga12 1 -0.01355676 -0.05109677 0.47851866 1
Ga Ga13 1 0.47624927 0.01793294 0.03145041 1
Ga Ga14 1 0.06399665 0.52550715 -0.00260374 1
Ga Ga15 1 0.51085292 0.44333916 0.45810416 1
| 0.593815 | 1.59425 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Sr2ZnGa', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.023884 | 225 | Sr2ZnGa | # generated using pymatgen
data_Sr2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51309600
_cell_length_b 5.51309300
_cell_length_c 5.51310000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnGa
_chemical_formula_sum 'Sr2 Zn1 Ga1'
_cell_volume 118.48728434
_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
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
|
mp-29744 | # generated using pymatgen
data_RbMnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04358304
_cell_length_b 4.04358304
_cell_length_c 14.13414716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnSe2
_chemical_formula_sum 'Rb2 Mn2 Se4'
_cell_volume 231.10127492
_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 1 -0.03887296 -0.00392075 0.04398841 1
Rb Rb1 1 0.53820132 0.51213515 0.43910197 1
Mn Mn2 1 -0.07654989 0.43227983 0.75402467 1
Mn Mn3 1 0.60607866 -0.10026188 0.30016867 1
Se Se4 1 0.01135644 -0.14882967 0.37020899 1
Se Se5 1 -0.17951370 0.12758298 0.67025583 1
Se Se6 1 0.48389782 0.65991062 0.83968093 1
Se Se7 1 0.54778617 0.34077413 0.14554943 1
| -1.659516 | -0.493856 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'RbMnSe2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.024256 | 119 | RbMnSe2 | # generated using pymatgen
data_RbMnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62356800
_cell_length_b 7.62357000
_cell_length_c 7.62357000
_cell_angle_alpha 149.24200000
_cell_angle_beta 149.24200000
_cell_angle_gamma 44.05520000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnSe2
_chemical_formula_sum 'Rb1 Mn1 Se2'
_cell_volume 115.55063770
_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 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.25000000 0.75000000 0.50000000 1
Se Se2 1 0.65257900 0.65257900 0.00000000 1
Se Se3 1 0.34742100 0.34742100 0.00000000 1
|
mp-36539 | # generated using pymatgen
data_KBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73325726
_cell_length_b 8.73326293
_cell_length_c 7.77708682
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.15766118
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBiSe2
_chemical_formula_sum 'K4 Bi4 Se8'
_cell_volume 490.83495382
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 -0.09342275 0.12322628 0.58575176 1
K K1 1 -0.08625953 0.91202949 0.22642753 1
K K2 1 0.53916197 0.61615491 0.94188309 1
K K3 1 0.49420131 0.41865939 0.14667963 1
Bi Bi4 1 -0.09810345 0.34338515 0.17861368 1
Bi Bi5 1 -0.10362408 0.72538302 0.72854695 1
Bi Bi6 1 0.50443421 0.89445014 0.26591832 1
Bi Bi7 1 0.61201950 0.12020758 0.70184159 1
Se Se8 1 0.21947432 0.36663903 0.62047686 1
Se Se9 1 0.77665488 0.64772192 0.26848043 1
Se Se10 1 0.91930377 0.40902744 0.98457591 1
Se Se11 1 0.21890795 0.66749617 0.26547695 1
Se Se12 1 0.77382380 0.86028223 0.62275150 1
Se Se13 1 0.33820017 0.08737465 0.45748847 1
Se Se14 1 0.30045864 0.87978102 0.82322814 1
Se Se15 1 0.70971045 0.16933647 0.25999253 1
| -1.296214 | 3.653655 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'KBiSe2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 1.0923 | 0.054311 | 141 | KBiSe2 | # generated using pymatgen
data_KBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77709400
_cell_length_b 7.77709600
_cell_length_c 7.77710000
_cell_angle_alpha 133.21580000
_cell_angle_beta 133.21580000
_cell_angle_gamma 68.31550000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBiSe2
_chemical_formula_sum 'K2 Bi2 Se4'
_cell_volume 245.41747679
_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 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.75000000 0.25000000 0.50000000 1
Bi Bi2 1 0.50000000 0.50000000 0.00000000 1
Bi Bi3 1 0.25000000 0.75000000 0.50000000 1
Se Se4 1 0.72782600 0.72782600 0.00000000 1
Se Se5 1 0.47782600 0.97782600 0.50000000 1
Se Se6 1 0.27217400 0.27217400 0.00000000 1
Se Se7 1 0.02217400 0.52217400 0.50000000 1
|
mp-1094351 | # generated using pymatgen
data_MgTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84751341
_cell_length_b 2.90037406
_cell_length_c 7.43590000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.62893088
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi2
_chemical_formula_sum 'Mg4 Ti8'
_cell_volume 225.29733619
_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 1 0.17867676 0.39411339 0.45760632 1
Mg Mg1 1 0.94085986 0.34691881 0.35363776 1
Mg Mg2 1 0.65443554 -0.20069888 0.39585190 1
Mg Mg3 1 0.39083192 0.09090428 0.48617751 1
Ti Ti4 1 0.08233772 0.11061186 0.74914125 1
Ti Ti5 1 1.04972027 -0.01141043 0.16765007 1
Ti Ti6 1 0.62885631 0.36381966 0.99225666 1
Ti Ti7 1 0.43738957 0.32063892 0.13968229 1
Ti Ti8 1 0.19296234 0.37877229 0.16747425 1
Ti Ti9 1 0.81791096 0.88231000 1.02361303 1
Ti Ti10 1 0.76260178 0.24827905 0.11792028 1
Ti Ti11 1 0.26954504 0.21948640 0.68440254 1
| 0.074163 | 2.149169 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgTi2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.068571 | 12 | MgTi2 | # generated using pymatgen
data_MgTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61428100
_cell_length_b 5.61428600
_cell_length_c 7.43590000
_cell_angle_alpha 74.91430000
_cell_angle_beta 74.91430000
_cell_angle_gamma 29.93880000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi2
_chemical_formula_sum 'Mg2 Ti4'
_cell_volume 112.64866821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.63460200 0.63460200 0.47805300 1
Mg Mg1 1 0.36539800 0.36539800 0.52194700 1
Ti Ti2 1 0.30702000 0.30702000 0.12853600 1
Ti Ti3 1 0.03727400 0.03727400 0.16351300 1
Ti Ti4 1 0.96272600 0.96272600 0.83648700 1
Ti Ti5 1 0.69298000 0.69298000 0.87146400 1
|
mp-998964 | # generated using pymatgen
data_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81417566
_cell_length_b 5.81417566
_cell_length_c 5.81417566
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaFeCo
_chemical_formula_sum 'Ti4 Ga4 Fe4 Co4'
_cell_volume 196.54610697
_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 1 0.01520355 0.04777195 0.68635708 1
Ti Ti1 1 0.47083235 0.01151023 -0.07701351 1
Ti Ti2 1 0.03829578 0.38028226 -0.09632661 1
Ti Ti3 1 0.64420641 0.46876309 0.49833411 1
Ga Ga4 1 0.15932637 -0.09629782 0.00372000 1
Ga Ga5 1 0.45143805 0.41816840 -0.04106572 1
Ga Ga6 1 0.47453925 0.00515102 0.48807874 1
Ga Ga7 1 0.20600946 0.50785934 0.50114583 1
Fe Fe8 1 0.16147086 0.34404065 0.31786902 1
Fe Fe9 1 0.10393447 0.73622366 0.71539845 1
Fe Fe10 1 0.87672133 0.85136068 0.21448340 1
Fe Fe11 1 0.71835779 0.43371739 0.76990571 1
Co Co12 1 0.25145840 0.30982073 0.64433815 1
Co Co13 1 0.17307261 0.78362305 0.29554495 1
Co Co14 1 0.71875346 0.73465449 0.83756487 1
Co Co15 1 0.61011126 0.21902568 0.39970483 1
| -0.401834 | 1.992723 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiGaFeCo', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 216 | TiGaFeCo | # generated using pymatgen
data_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11124100
_cell_length_b 4.11124500
_cell_length_c 4.11124000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaFeCo
_chemical_formula_sum 'Ti1 Ga1 Fe1 Co1'
_cell_volume 49.13652673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.25000000 0.25000000 0.25000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
|
mp-157 | # generated using pymatgen
data_P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30610535
_cell_length_b 11.22110611
_cell_length_c 4.55242000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P
_chemical_formula_sum P8
_cell_volume 168.88640074
_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
P P0 1 0.06588951 0.14481324 0.68142295 1
P P1 1 -0.21121148 0.95349966 0.85614689 1
P P2 1 0.84014424 0.97800276 1.02182385 1
P P3 1 0.35487191 0.14719403 0.14516541 1
P P4 1 0.70022443 0.55949377 0.73376310 1
P P5 1 0.40811675 0.46833044 0.71120059 1
P P6 1 -0.28463449 0.34096752 0.96646128 1
P P7 1 -0.04710961 0.53876708 0.08604049 1
| -0.521549 | 6.135264 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'P', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.1151 | 0.037401 | 64 | P | # generated using pymatgen
data_P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84901000
_cell_length_b 5.84900500
_cell_length_c 4.55242000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.16660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P
_chemical_formula_sum P4
_cell_volume 84.44320045
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.40550600 0.59449400 0.91348300 1
P P1 1 0.59449400 0.40550600 0.08651700 1
P P2 1 0.09449400 0.90550600 0.41348300 1
P P3 1 0.90550600 0.09449400 0.58651700 1
|
mp-510589 | # generated using pymatgen
data_MnCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20470500
_cell_length_b 5.25782100
_cell_length_c 6.08401000
_cell_angle_alpha 71.37310000
_cell_angle_beta 84.76550000
_cell_angle_gamma 84.90340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuO2
_chemical_formula_sum 'Mn2 Cu2 O4'
_cell_volume 96.54542183
_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 1 0.69375757 0.46792546 0.01567442 1
Mn Mn1 1 0.97611815 0.86043040 1.05483607 1
Cu Cu2 1 0.03917373 0.52946054 0.43751900 1
Cu Cu3 1 0.34980808 -0.00119244 0.37053992 1
O O4 1 -0.01937773 0.62613617 0.17806252 1
O O5 1 0.43814697 0.93602732 0.83946603 1
O O6 1 0.32854641 0.16127329 0.07123712 1
O O7 1 0.99656977 0.48039664 0.76940065 1
| -1.728499 | -0.185098 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MnCuO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.1654 | 0 | 12 | MnCuO2 | # generated using pymatgen
data_MnCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20470500
_cell_length_b 5.25782100
_cell_length_c 6.08401000
_cell_angle_alpha 108.62690000
_cell_angle_beta 95.23450000
_cell_angle_gamma 84.90340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuO2
_chemical_formula_sum 'Mn2 Cu2 O4'
_cell_volume 96.54542183
_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 1 0.49999600 0.49999700 0.00000500 1
Mn Mn1 1 0.00001200 0.00001100 0.99999500 1
Cu Cu2 1 0.49999800 0.99999800 0.50000100 1
Cu Cu3 1 0.99999600 0.49999900 0.50000100 1
O O4 1 0.51547300 0.11454600 0.81935200 1
O O5 1 0.01547500 0.61452200 0.81930600 1
O O6 1 0.98452300 0.38547400 0.18069200 1
O O7 1 0.48452600 0.88545200 0.18064800 1
|
mp-2805 | # generated using pymatgen
data_LuAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20440000
_cell_length_b 4.20440000
_cell_length_c 4.20440000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAl3
_chemical_formula_sum 'Lu1 Al3'
_cell_volume 74.32109202
_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
Lu Lu0 1 -0.22856241 -0.11904625 -0.11287979 1
Al Al1 1 -0.20191958 0.64979065 0.40674121 1
Al Al2 1 0.57970924 -0.03164232 0.57393038 1
Al Al3 1 0.58659433 0.38467890 -0.04817975 1
| 0.08677 | 4.492638 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LuAl3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 221 | LuAl3 | # generated using pymatgen
data_LuAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20440000
_cell_length_b 4.20440000
_cell_length_c 4.20440000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAl3
_chemical_formula_sum 'Lu1 Al3'
_cell_volume 74.32109202
_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
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.50000000 1
|
mp-1095124 | # generated using pymatgen
data_TaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18808950
_cell_length_b 5.18808950
_cell_length_c 4.17825000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCo3
_chemical_formula_sum 'Ta2 Co6'
_cell_volume 97.39574245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.32450785 0.66972342 0.22689760 1
Ta Ta1 1 0.77926840 0.32792892 0.81811146 1
Co Co2 1 0.17720940 0.39633284 0.83678092 1
Co Co3 1 0.90379742 0.86715074 0.26971176 1
Co Co4 1 0.98759388 0.14464852 0.21467510 1
Co Co5 1 0.12763307 0.74177800 0.83747638 1
Co Co6 1 0.92605534 0.82784524 0.77082038 1
Co Co7 1 0.49804913 0.23737217 0.30421995 1
| -0.680685 | 2.718935 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TaCo3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.005371 | 194 | TaCo3 | # generated using pymatgen
data_TaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18809000
_cell_length_b 5.18808900
_cell_length_c 4.17825000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCo3
_chemical_formula_sum 'Ta2 Co6'
_cell_volume 97.39584059
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333333 0.66666667 0.25000000 1
Ta Ta1 1 0.66666667 0.33333333 0.75000000 1
Co Co2 1 0.84170800 0.15829200 0.25000000 1
Co Co3 1 0.84170800 0.68341500 0.25000000 1
Co Co4 1 0.31658500 0.15829200 0.25000000 1
Co Co5 1 0.15829200 0.84170800 0.75000000 1
Co Co6 1 0.15829200 0.31658500 0.75000000 1
Co Co7 1 0.68341500 0.84170800 0.75000000 1
|
mp-19718 | # generated using pymatgen
data_CeInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73970150
_cell_length_b 7.73970150
_cell_length_c 4.30984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInAu
_chemical_formula_sum 'Ce3 In3 Au3'
_cell_volume 223.58373255
_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
Ce Ce0 1 -0.00020088 0.49133966 0.16823770 1
Ce Ce1 1 0.60202996 0.02551668 0.12895337 1
Ce Ce2 1 0.45430900 0.45542020 -0.05473342 1
In In3 1 -0.05931051 0.20699973 0.56335122 1
In In4 1 0.28772655 0.09382025 0.52015491 1
In In5 1 0.75804551 0.81107345 0.47315641 1
Au Au6 1 0.27566084 0.63596426 0.57024839 1
Au Au7 1 0.61285370 0.29712698 0.61162953 1
Au Au8 1 -0.08944588 0.01582933 -0.08201175 1
| -0.659907 | 0.916102 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeInAu', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 189 | CeInAu | # generated using pymatgen
data_CeInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73970000
_cell_length_b 7.73970300
_cell_length_c 4.30984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInAu
_chemical_formula_sum 'Ce3 In3 Au3'
_cell_volume 223.58373255
_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
Ce Ce0 1 0.00000000 0.58742800 0.00000000 1
Ce Ce1 1 0.41257200 0.41257200 0.00000000 1
Ce Ce2 1 0.58742800 0.00000000 0.00000000 1
In In3 1 0.75060300 0.75060300 0.50000000 1
In In4 1 0.00000000 0.24939700 0.50000000 1
In In5 1 0.24939700 0.00000000 0.50000000 1
Au Au6 1 0.66666667 0.33333333 0.50000000 1
Au Au7 1 0.33333333 0.66666667 0.50000000 1
Au Au8 1 0.00000000 0.00000000 0.00000000 1
|
mp-4534 | # generated using pymatgen
data_NaCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55141200
_cell_length_b 5.29732000
_cell_length_c 10.60019000
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.73980000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCO2
_chemical_formula_sum 'Na4 C4 O8'
_cell_volume 198.99635518
_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 1 0.20818866 0.55549712 0.81544558 1
Na Na1 1 0.67658551 0.56392018 0.19420228 1
Na Na2 1 0.81919497 -0.00068919 0.59280895 1
Na Na3 1 0.28043732 0.99399435 0.32259604 1
C C4 1 0.17779431 0.63560886 0.58532403 1
C C5 1 0.94575169 0.38504085 0.49622574 1
C C6 1 1.11992366 0.07895012 1.01212386 1
C C7 1 0.20239236 0.95311019 0.15349138 1
O O8 1 0.12587608 0.02239952 0.09857522 1
O O9 1 0.79010664 0.86551346 0.82755560 1
O O10 1 0.89625659 0.66097876 0.31661765 1
O O11 1 0.14662850 0.33329085 0.62961165 1
O O12 1 0.15064200 0.80655068 0.05538757 1
O O13 1 0.61395416 0.25701339 0.95564743 1
O O14 1 0.61785296 0.20028871 0.34909206 1
O O15 1 0.11910171 0.79449173 0.66995043 1
| -2.714746 | 1.428988 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaCO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 3.4264 | 0.009197 | 14 | NaCO2 | # generated using pymatgen
data_NaCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29732000
_cell_length_b 3.55141200
_cell_length_c 10.60019000
_cell_angle_alpha 86.26020000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCO2
_chemical_formula_sum 'Na4 C4 O8'
_cell_volume 198.99635518
_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 1 0.55683200 0.70210300 0.85592900 1
Na Na1 1 0.05683200 0.29789700 0.64407100 1
Na Na2 1 0.44316800 0.29789700 0.14407100 1
Na Na3 1 0.94316800 0.70210300 0.35592900 1
C C4 1 0.54390200 0.88672800 0.56301900 1
C C5 1 0.04390200 0.11327200 0.93698100 1
C C6 1 0.45609800 0.11327200 0.43698100 1
C C7 1 0.95609800 0.88672800 0.06301900 1
O O8 1 0.11753100 0.83825500 0.15111000 1
O O9 1 0.61753100 0.16174500 0.34889000 1
O O10 1 0.88246900 0.16174500 0.84889000 1
O O11 1 0.38246900 0.83825500 0.65111000 1
O O12 1 0.72991600 0.76968900 0.06710400 1
O O13 1 0.22991600 0.23031100 0.43289600 1
O O14 1 0.27008400 0.23031100 0.93289600 1
O O15 1 0.77008400 0.76968900 0.56710400 1
|
mp-542779 | # generated using pymatgen
data_GdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68664000
_cell_length_b 3.68664000
_cell_length_c 3.68664000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAg
_chemical_formula_sum 'Gd1 Ag1'
_cell_volume 50.10628365
_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
Gd Gd0 1 0.14916501 -0.10174934 0.22184568 1
Ag Ag1 1 0.44008435 0.60890291 0.77014907 1
| -2.33315 | -0.906823 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GdAg', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 221 | GdAg | # generated using pymatgen
data_GdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68664000
_cell_length_b 3.68664000
_cell_length_c 3.68664000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAg
_chemical_formula_sum 'Gd1 Ag1'
_cell_volume 50.10628365
_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
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1
|
mp-2748 | # generated using pymatgen
data_CeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97641560
_cell_length_b 5.97642197
_cell_length_c 4.22596100
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.99985239
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAs
_chemical_formula_sum 'Ce2 As2'
_cell_volume 106.73175487
_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
Ce Ce0 1 -0.08120727 0.52031247 -0.06800022 1
Ce Ce1 1 0.56399785 -0.02554845 -0.18412145 1
As As2 1 0.09612308 -0.08296532 0.19460021 1
As As3 1 0.43609029 0.56879753 0.05417053 1
| -0.841393 | 1.384164 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeAs', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | CeAs | # generated using pymatgen
data_CeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22596100
_cell_length_b 4.22596700
_cell_length_c 4.22597000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAs
_chemical_formula_sum 'Ce1 As1'
_cell_volume 53.36587744
_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
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
As As1 1 0.00000000 0.00000000 0.00000000 1
|
mp-866169 | # generated using pymatgen
data_KTl2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18321196
_cell_length_b 8.18321196
_cell_length_c 8.18321196
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl2Bi
_chemical_formula_sum 'K4 Tl8 Bi4'
_cell_volume 547.98844506
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 -0.01418468 -0.01903602 0.56819163 1
K K1 1 0.59845487 -0.15515726 -0.11025029 1
K K2 1 -0.07621297 0.50028349 -0.05965918 1
K K3 1 0.36946049 0.49620518 0.47957183 1
Tl Tl4 1 0.25484589 0.21360758 0.26051543 1
Tl Tl5 1 0.78030400 0.74193432 0.78922653 1
Tl Tl6 1 0.74671124 0.24863191 0.26899470 1
Tl Tl7 1 0.23736439 0.72548150 0.76088069 1
Tl Tl8 1 0.75314805 0.69627926 0.19067015 1
Tl Tl9 1 0.29890543 0.30066488 0.71789063 1
Tl Tl10 1 0.26375080 0.81138456 0.25717032 1
Tl Tl11 1 0.79539182 0.27480339 0.70074643 1
Bi Bi12 1 -0.12893585 0.07695337 -0.00419430 1
Bi Bi13 1 0.47519076 0.53243131 0.01281781 1
Bi Bi14 1 0.48184224 0.06374274 0.47641777 1
Bi Bi15 1 -0.04502868 0.58525272 0.46807648 1
| -0.22733 | 0.734893 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'KTl2Bi', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | KTl2Bi | # generated using pymatgen
data_KTl2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78640100
_cell_length_b 5.78640300
_cell_length_c 5.78641000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl2Bi
_chemical_formula_sum 'K1 Tl2 Bi1'
_cell_volume 136.99711111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
|
mp-21165 | # generated using pymatgen
data_PdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84496000
_cell_length_b 6.84496000
_cell_length_c 7.03219000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdSe
_chemical_formula_sum 'Pd8 Se8'
_cell_volume 329.48255525
_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
Pd Pd0 1 0.34111552 0.52772006 0.53544174 1
Pd Pd1 1 0.75202480 0.67213309 0.44369572 1
Pd Pd2 1 0.40848174 0.10049546 -0.04972501 1
Pd Pd3 1 0.58947827 0.67805491 -0.06534112 1
Pd Pd4 1 0.05851667 -0.16551909 0.17917808 1
Pd Pd5 1 0.05858915 -0.05296793 0.71487365 1
Pd Pd6 1 0.08989343 0.50081828 -0.04090065 1
Pd Pd7 1 0.49482026 0.14785889 0.48474037 1
Se Se8 1 0.15215428 0.32847610 0.26929776 1
Se Se9 1 0.77211565 0.73938260 0.83645926 1
Se Se10 1 0.76162045 0.27223288 0.74564396 1
Se Se11 1 0.43532047 0.80092516 0.28438091 1
Se Se12 1 0.78034105 0.76237098 0.26887171 1
Se Se13 1 0.33694305 0.25458417 0.89625821 1
Se Se14 1 0.35271383 0.79581662 0.84558195 1
Se Se15 1 0.62866088 0.17627210 0.29716157 1
| -0.476832 | 6.632108 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PdSe', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 84 | PdSe | # generated using pymatgen
data_PdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84496000
_cell_length_b 6.84496000
_cell_length_c 7.03219000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdSe
_chemical_formula_sum 'Pd8 Se8'
_cell_volume 329.48255525
_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
Pd Pd0 1 0.52992700 0.73902900 0.00000000 1
Pd Pd1 1 0.26097100 0.52992700 0.50000000 1
Pd Pd2 1 0.73902900 0.47007300 0.50000000 1
Pd Pd3 1 0.47007300 0.26097100 0.00000000 1
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1
Pd Pd5 1 0.00000000 0.50000000 0.00000000 1
Pd Pd6 1 0.00000000 0.00000000 0.75000000 1
Pd Pd7 1 0.00000000 0.00000000 0.25000000 1
Se Se8 1 0.19431500 0.30738500 0.77189100 1
Se Se9 1 0.69261500 0.19431500 0.27189100 1
Se Se10 1 0.30738500 0.80568500 0.27189100 1
Se Se11 1 0.80568500 0.69261500 0.77189100 1
Se Se12 1 0.80568500 0.69261500 0.22810900 1
Se Se13 1 0.30738500 0.80568500 0.72810900 1
Se Se14 1 0.69261500 0.19431500 0.72810900 1
Se Se15 1 0.19431500 0.30738500 0.22810900 1
|
mp-998964 | # generated using pymatgen
data_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81417566
_cell_length_b 5.81417566
_cell_length_c 5.81417566
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaFeCo
_chemical_formula_sum 'Ti4 Ga4 Fe4 Co4'
_cell_volume 196.54610697
_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 1 0.14894363 -0.02980572 0.29469657 1
Ti Ti1 1 0.40177560 0.08310892 0.12704811 1
Ti Ti2 1 -0.07912669 0.46085673 -0.23719594 1
Ti Ti3 1 0.58786651 0.53176994 0.44218690 1
Ga Ga4 1 -0.16610622 0.01915040 0.10727101 1
Ga Ga5 1 0.52593394 0.45123647 -0.05287646 1
Ga Ga6 1 0.55093288 0.29915982 0.41636094 1
Ga Ga7 1 0.03996728 0.43120614 0.46458886 1
Fe Fe8 1 0.32328917 0.09310761 0.31731097 1
Fe Fe9 1 0.36660986 0.93508757 0.70210133 1
Fe Fe10 1 0.69912904 0.75767343 0.28644871 1
Fe Fe11 1 0.72691672 0.25992810 0.79955840 1
Co Co12 1 0.18870844 0.31326018 0.74433628 1
Co Co13 1 0.30479687 0.86122264 0.26437488 1
Co Co14 1 0.64767911 0.70511839 0.61070089 1
Co Co15 1 0.83544959 0.22554815 0.22094731 1
| -0.401834 | 6.078912 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiGaFeCo', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 216 | TiGaFeCo | # generated using pymatgen
data_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11124100
_cell_length_b 4.11124500
_cell_length_c 4.11124000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaFeCo
_chemical_formula_sum 'Ti1 Ga1 Fe1 Co1'
_cell_volume 49.13652673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.25000000 0.25000000 0.25000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
|
mp-20333 | # generated using pymatgen
data_PrMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98454000
_cell_length_b 3.98454000
_cell_length_c 7.64727000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMnSi
_chemical_formula_sum 'Pr2 Mn2 Si2'
_cell_volume 121.41233343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.13011947 0.57643051 0.26071198 1
Pr Pr1 1 0.31229692 -0.16211129 0.80545809 1
Mn Mn2 1 0.27176074 0.06044869 0.01369134 1
Mn Mn3 1 0.56746756 0.71295659 -0.07144981 1
Si Si4 1 -0.05079915 0.58640399 0.83296375 1
Si Si5 1 0.37537984 -0.00117160 0.10142005 1
| -0.679275 | 8.057436 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PrMnSi', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.007102 | 129 | PrMnSi | # generated using pymatgen
data_PrMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98454000
_cell_length_b 3.98454000
_cell_length_c 7.64727000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMnSi
_chemical_formula_sum 'Pr2 Mn2 Si2'
_cell_volume 121.41233343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.32477800 1
Pr Pr1 1 0.50000000 0.00000000 0.67522200 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.82046700 1
Si Si5 1 0.50000000 0.00000000 0.17953300 1
|
mp-754589 | # generated using pymatgen
data_VOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72984000
_cell_length_b 4.72985000
_cell_length_c 6.22891000
_cell_angle_alpha 89.99960000
_cell_angle_beta 89.99870000
_cell_angle_gamma 89.99990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF
_chemical_formula_sum 'V4 O4 F4'
_cell_volume 139.34964720
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.13748311 1.30600246 -0.08027377 1
V V1 1 0.52433633 0.60066478 0.76014695 1
V V2 1 0.66713733 0.54030832 0.04484380 1
V V3 1 0.93600717 -0.01482356 0.48990449 1
O O4 1 0.29562628 0.02450059 0.80244367 1
O O5 1 0.51627535 0.62120730 0.05767381 1
O O6 1 0.73066598 0.19616645 0.54350109 1
O O7 1 0.79575325 1.04715928 0.18859319 1
F F8 1 0.22225157 0.33239485 0.43963741 1
F F9 1 0.53604092 0.95266338 0.37364553 1
F F10 1 0.69614061 0.41167317 1.03277863 1
F F11 1 0.77589569 0.80955411 0.80939648 1
| -2.565934 | 3.364159 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'VOF', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 1.6658 | 0 | 92 | VOF | # generated using pymatgen
data_VOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72985000
_cell_length_b 4.72984000
_cell_length_c 6.22891000
_cell_angle_alpha 90.00130000
_cell_angle_beta 89.99960000
_cell_angle_gamma 90.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF
_chemical_formula_sum 'V4 O4 F4'
_cell_volume 139.34964720
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.96990700 0.96991500 0.00000000 1
V V1 1 0.03008100 0.03008400 0.50000000 1
V V2 1 0.53008300 0.46991600 0.25000200 1
V V3 1 0.46991200 0.53008700 0.74999900 1
O O4 1 0.18124400 0.81876600 0.74999000 1
O O5 1 0.31875400 0.31875600 0.49999800 1
O O6 1 0.68123900 0.68124200 0.00000400 1
O O7 1 0.81876200 0.18124800 0.25001200 1
F F8 1 0.20930000 0.79070200 0.24998500 1
F F9 1 0.29072100 0.29070300 0.99999300 1
F F10 1 0.70929600 0.70927700 0.50000600 1
F F11 1 0.79069900 0.20930300 0.75001300 1
|
mp-1094578 | # generated using pymatgen
data_LiMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12992355
_cell_length_b 3.12992355
_cell_length_c 14.88163585
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg
_chemical_formula_sum 'Li3 Mg3'
_cell_volume 126.25505184
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.34355883 0.44557768 -0.03346710 1
Li Li1 1 0.31385651 0.11519754 0.30770845 1
Li Li2 1 0.14811082 0.84669833 0.70631596 1
Mg Mg3 1 0.01836558 -0.29777936 0.37241984 1
Mg Mg4 1 0.60839184 0.21252387 0.84310502 1
Mg Mg5 1 -0.39679226 -0.15905391 0.08223709 1
| -0.135835 | 1.305576 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiMg', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.039324 | 166 | LiMg | # generated using pymatgen
data_LiMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27943900
_cell_length_b 5.27944000
_cell_length_c 5.27944000
_cell_angle_alpha 34.48610000
_cell_angle_beta 34.48610000
_cell_angle_gamma 34.48610000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg
_chemical_formula_sum 'Li1 Mg1'
_cell_volume 42.08501589
_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 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
|
mp-978522 | # generated using pymatgen
data_SmYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50838886
_cell_length_b 4.91233150
_cell_length_c 4.91233000
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26433236
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYIr2
_chemical_formula_sum 'Sm2 Y2 Ir4'
_cell_volume 167.63982887
_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 1 -0.09304625 0.54570953 0.37306205 1
Sm Sm1 1 0.46376412 -0.02433562 0.34365025 1
Y Y2 1 -0.00514949 0.00394377 -0.04175549 1
Y Y3 1 0.53894509 0.39200200 0.05915784 1
Ir Ir4 1 0.12671866 0.03364413 0.61529526 1
Ir Ir5 1 0.72472226 0.02212939 0.14251447 1
Ir Ir6 1 0.72419991 0.63446105 0.68926646 1
Ir Ir7 1 0.24400787 0.40655894 0.35448327 1
| -0.32317 | 0.47528 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SmYIr2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.043053 | 225 | SmYIr2 | # generated using pymatgen
data_SmYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91233000
_cell_length_b 4.91233300
_cell_length_c 4.91233000
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99990000
_cell_angle_gamma 59.99990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYIr2
_chemical_formula_sum 'Sm1 Y1 Ir2'
_cell_volume 83.81991446
_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
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
mp-7097 | # generated using pymatgen
data_ThAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12765000
_cell_length_b 4.12765000
_cell_length_c 8.54400000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAs2
_chemical_formula_sum 'Th2 As4'
_cell_volume 145.56835320
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.03740423 0.65583447 0.18719003 1
Th Th1 1 0.54605065 -0.14446583 0.73851319 1
As As2 1 0.04238574 -0.15006754 0.01609264 1
As As3 1 0.61408988 0.72355964 -0.01728211 1
As As4 1 -0.06964423 0.43893497 0.73478195 1
As As5 1 0.26238860 0.00718872 0.36839109 1
| -0.631753 | 3.996799 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ThAs2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 129 | ThAs2 | # generated using pymatgen
data_ThAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12765000
_cell_length_b 4.12765000
_cell_length_c 8.54400000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAs2
_chemical_formula_sum 'Th2 As4'
_cell_volume 145.56835320
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.28186500 1
Th Th1 1 0.50000000 0.00000000 0.71813500 1
As As2 1 0.50000000 0.50000000 0.00000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
As As4 1 0.00000000 0.50000000 0.63960200 1
As As5 1 0.50000000 0.00000000 0.36039800 1
|
mp-22188 | # generated using pymatgen
data_DyCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54228000
_cell_length_b 4.54228000
_cell_length_c 7.28499000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCuSn
_chemical_formula_sum 'Dy2 Cu2 Sn2'
_cell_volume 130.16894817
_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 1 -0.12511286 -0.07494676 0.51926034 1
Dy Dy1 1 0.01665091 0.06571778 0.94865032 1
Cu Cu2 1 0.31278320 0.79662778 0.35544436 1
Cu Cu3 1 0.88611792 0.47888964 0.79958412 1
Sn Sn4 1 0.24839218 0.69165852 0.62941400 1
Sn Sn5 1 0.54587364 0.25289666 0.14831548 1
| -0.506586 | 1.645385 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyCuSn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 186 | DyCuSn | # generated using pymatgen
data_DyCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54228000
_cell_length_b 4.54228000
_cell_length_c 7.28499000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCuSn
_chemical_formula_sum 'Dy2 Cu2 Sn2'
_cell_volume 130.16894817
_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 1 0.00000000 0.00000000 0.49804500 1
Dy Dy1 1 0.00000000 0.00000000 0.99804500 1
Cu Cu2 1 0.66666667 0.33333333 0.81629600 1
Cu Cu3 1 0.33333333 0.66666667 0.31629600 1
Sn Sn4 1 0.33333333 0.66666667 0.72826000 1
Sn Sn5 1 0.66666667 0.33333333 0.22826000 1
|
mp-1183095 | # generated using pymatgen
data_Ac3La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59903209
_cell_length_b 5.59903209
_cell_length_c 10.95671518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3La
_chemical_formula_sum 'Ac6 La2'
_cell_volume 343.48382103
_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
Ac Ac0 1 0.22019967 0.54274029 0.15347672 1
Ac Ac1 1 -0.14946283 0.55265497 0.71365071 1
Ac Ac2 1 0.44089307 0.03979920 0.27712524 1
Ac Ac3 1 0.39309386 -0.04754579 0.73808894 1
Ac Ac4 1 -0.07173942 -0.08720518 0.49816716 1
Ac Ac5 1 0.52768802 0.46165892 -0.00153645 1
La La6 1 -0.02665629 -0.07046174 0.02975133 1
La La7 1 0.43788511 0.53502342 0.50419298 1
| 1.235811 | 2.97363 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ac3La', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.038066 | 139 | Ac3La | # generated using pymatgen
data_Ac3La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75921700
_cell_length_b 6.75921500
_cell_length_c 6.75921000
_cell_angle_alpha 131.06490000
_cell_angle_beta 131.06490000
_cell_angle_gamma 71.71000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3La
_chemical_formula_sum 'Ac3 La1'
_cell_volume 171.74191049
_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
Ac Ac0 1 0.75000000 0.25000000 0.50000000 1
Ac Ac1 1 0.25000000 0.75000000 0.50000000 1
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1
La La3 1 0.00000000 0.00000000 0.00000000 1
|
mp-567584 | # generated using pymatgen
data_Hf2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.23756455
_cell_length_b 3.75675095
_cell_length_c 10.12846000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.24677462
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Te
_chemical_formula_sum 'Hf16 Te8'
_cell_volume 579.78550350
_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
Hf Hf0 1 0.02247947 -0.03211281 0.43761661 1
Hf Hf1 1 0.92269965 0.00491711 0.66921872 1
Hf Hf2 1 0.59831829 0.86898031 0.36284573 1
Hf Hf3 1 0.43369843 0.41799488 0.62771608 1
Hf Hf4 1 0.11718778 0.51150734 0.65910246 1
Hf Hf5 1 0.90743375 0.48540148 0.47349837 1
Hf Hf6 1 0.63807591 -0.01977592 0.67406489 1
Hf Hf7 1 0.41008567 -0.14743650 0.34879715 1
Hf Hf8 1 0.21398934 -0.09690149 0.13794006 1
Hf Hf9 1 0.77882870 -0.06871670 0.87116988 1
Hf Hf10 1 0.71537157 0.57426300 0.14927672 1
Hf Hf11 1 0.29730115 0.43310548 0.85079707 1
Hf Hf12 1 0.17035461 0.25177543 0.36841340 1
Hf Hf13 1 0.75493364 0.63222957 0.58791524 1
Hf Hf14 1 0.80042405 0.10983146 0.35658650 1
Hf Hf15 1 0.24891003 0.23735130 0.61911803 1
Te Te16 1 0.12366434 0.42135425 0.18265377 1
Te Te17 1 0.86275674 0.48504378 0.74967738 1
Te Te18 1 0.57203227 0.27072761 0.18454041 1
Te Te19 1 0.41173929 0.07293852 0.83916522 1
Te Te20 1 0.15529864 0.03654517 0.86142949 1
Te Te21 1 0.87345811 -0.17012637 0.16727225 1
Te Te22 1 0.65739690 0.54080024 0.91120700 1
Te Te23 1 0.38864713 0.31801237 0.17487497 1
| -1.285672 | 0.266775 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Hf2Te', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.002005 | 12 | Hf2Te | # generated using pymatgen
data_Hf2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84691900
_cell_length_b 7.84691900
_cell_length_c 10.12846000
_cell_angle_alpha 89.76040000
_cell_angle_beta 89.76040000
_cell_angle_gamma 27.69960000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Te
_chemical_formula_sum 'Hf8 Te4'
_cell_volume 289.89275198
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25506100 0.25506100 0.38244600 1
Hf Hf1 1 0.78155800 0.78155800 0.12732300 1
Hf Hf2 1 0.40738300 0.40738300 0.65238700 1
Hf Hf3 1 0.21844200 0.21844200 0.87267700 1
Hf Hf4 1 0.74493900 0.74493900 0.61755400 1
Hf Hf5 1 0.08556600 0.08556600 0.58056100 1
Hf Hf6 1 0.91443400 0.91443400 0.41943900 1
Hf Hf7 1 0.59261700 0.59261700 0.34761300 1
Te Te8 1 0.42107200 0.42107200 0.19460900 1
Te Te9 1 0.13501700 0.13501700 0.13290500 1
Te Te10 1 0.86498300 0.86498300 0.86709500 1
Te Te11 1 0.57892800 0.57892800 0.80539100 1
|
mp-542632 | # generated using pymatgen
data_GdNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76782773
_cell_length_b 4.23884000
_cell_length_c 5.54158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.87425699
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdNi
_chemical_formula_sum 'Gd2 Ni2'
_cell_volume 83.23446790
_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 1 0.13561526 0.49620153 0.06331309 1
Gd Gd1 1 0.89496659 0.51498050 0.73652407 1
Ni Ni2 1 0.33282366 0.07442978 0.91777434 1
Ni Ni3 1 0.59568937 0.93152660 0.14332115 1
| -2.133437 | 1.999702 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GdNi', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 63 | GdNi | # generated using pymatgen
data_GdNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54158000
_cell_length_b 5.54159000
_cell_length_c 4.23884000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.25120000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdNi
_chemical_formula_sum 'Gd2 Ni2'
_cell_volume 83.23446788
_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 1 0.86082100 0.13917900 0.25000000 1
Gd Gd1 1 0.13917900 0.86082100 0.75000000 1
Ni Ni2 1 0.42774000 0.57226000 0.75000000 1
Ni Ni3 1 0.57226000 0.42774000 0.25000000 1
|
mp-23860 | # generated using pymatgen
data_SrHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12792000
_cell_length_b 4.12792000
_cell_length_c 7.03732000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHCl
_chemical_formula_sum 'Sr2 H2 Cl2'
_cell_volume 119.91398717
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.11034323 0.61771355 0.75259067 1
Sr Sr1 1 0.60801832 0.02792151 0.34310030 1
H H2 1 0.10855469 0.06469505 -0.02351040 1
H H3 1 0.43850186 0.18322948 -0.13385754 1
Cl Cl4 1 -0.02387485 0.56200258 0.37973133 1
Cl Cl5 1 0.48084066 -0.14119091 0.69135851 1
| -1.39306 | 0.661746 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SrHCl', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 4.0417 | 0 | 129 | SrHCl | # generated using pymatgen
data_SrHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12792000
_cell_length_b 4.12792000
_cell_length_c 7.03732000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHCl
_chemical_formula_sum 'Sr2 H2 Cl2'
_cell_volume 119.91398717
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.79986700 1
Sr Sr1 1 0.50000000 0.00000000 0.20013300 1
H H2 1 0.50000000 0.50000000 0.00000000 1
H H3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.50000000 0.00000000 0.65024100 1
Cl Cl5 1 0.00000000 0.50000000 0.34975900 1
|
mp-28248 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33489850
_cell_length_b 4.33489850
_cell_length_c 15.00053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd2 I4'
_cell_volume 244.11535729
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.37966969 0.68662429 0.52818617 1
Cd Cd1 1 0.59088050 0.14188831 0.04713525 1
I I2 1 -0.18492649 0.05156778 0.17659277 1
I I3 1 -0.09138415 -0.04163811 0.55769485 1
I I4 1 0.36357042 0.72233808 0.91671914 1
I I5 1 0.71878333 0.40392521 0.44177923 1
| 0.035418 | 1.489931 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CdI2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 2.4364 | 0.000609 | 186 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33490000
_cell_length_b 4.33489700
_cell_length_c 15.00053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd2 I4'
_cell_volume 244.11535729
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33333333 0.66666667 0.50000300 1
Cd Cd1 1 0.66666667 0.33333333 0.00000300 1
I I2 1 0.00000000 0.00000000 0.61487000 1
I I3 1 0.00000000 0.00000000 0.11487000 1
I I4 1 0.66666667 0.33333333 0.38512700 1
I I5 1 0.33333333 0.66666667 0.88512700 1
|
mp-997019 | # generated using pymatgen
data_AgPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.03946702
_cell_length_b 3.56052966
_cell_length_c 6.50056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.41202830
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPbO2
_chemical_formula_sum 'Ag4 Pb4 O8'
_cell_volume 298.55724160
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.24352402 0.36602928 0.94506037 1
Ag Ag1 1 0.76044096 0.69349059 0.19550097 1
Ag Ag2 1 0.80485406 -0.01006749 0.84128591 1
Ag Ag3 1 0.22649503 -0.06205751 0.06149238 1
Pb Pb4 1 -0.04718982 -0.12301994 0.43813946 1
Pb Pb5 1 0.44090998 0.35823481 0.51704597 1
Pb Pb6 1 -0.00749109 0.48842010 -0.08918723 1
Pb Pb7 1 0.53099319 0.02939175 -0.16627944 1
O O8 1 0.07055790 0.24493923 0.80509377 1
O O9 1 0.90986010 0.27885123 0.25296807 1
O O10 1 0.49557430 -0.12224005 0.82770649 1
O O11 1 0.40737030 -0.21104737 0.11617807 1
O O12 1 0.13377994 0.20385887 0.20959672 1
O O13 1 0.91529412 0.01411440 0.69811198 1
O O14 1 0.57709278 0.43069968 0.24041276 1
O O15 1 0.39734689 0.34996418 0.90923665 1
| -1.267233 | 3.305336 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'AgPbO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.1343 | 0.03318 | 12 | AgPbO2 | # generated using pymatgen
data_AgPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75841900
_cell_length_b 6.75842500
_cell_length_c 6.50056000
_cell_angle_alpha 81.88710000
_cell_angle_beta 81.88710000
_cell_angle_gamma 30.54550000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPbO2
_chemical_formula_sum 'Ag2 Pb2 O4'
_cell_volume 149.27862067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.74968000 0.74968000 0.19532700 1
Ag Ag1 1 0.25032000 0.25032000 0.80467300 1
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.91236000 0.91236000 0.17037900 1
O O5 1 0.41239600 0.41239600 0.73793700 1
O O6 1 0.58760400 0.58760400 0.26206300 1
O O7 1 0.08764000 0.08764000 0.82962100 1
|
mp-11080 | # generated using pymatgen
data_YbMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29540000
_cell_length_b 4.43108000
_cell_length_c 8.70539000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgAu
_chemical_formula_sum 'Yb4 Mg4 Au4'
_cell_volume 281.41479882
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00068696 0.42747776 0.74009281 1
Yb Yb1 1 0.98569468 0.81841301 0.36681175 1
Yb Yb2 1 0.49547059 0.79955770 0.30854199 1
Yb Yb3 1 0.51086512 0.35283944 0.93591953 1
Mg Mg4 1 0.05944128 0.02573727 0.02175620 1
Mg Mg5 1 0.89361435 0.87422404 0.94779152 1
Mg Mg6 1 0.58854045 0.92475572 0.54564905 1
Mg Mg7 1 0.62343471 0.30258043 0.43341788 1
Au Au8 1 0.23566185 0.80177047 0.88497130 1
Au Au9 1 0.72937749 0.35005739 0.14737069 1
Au Au10 1 0.17885476 0.29279077 0.48109153 1
Au Au11 1 0.75739012 0.56379196 0.71226280 1
| -0.439963 | 2.341223 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YbMgAu', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 62 | YbMgAu | # generated using pymatgen
data_YbMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43108000
_cell_length_b 7.29540000
_cell_length_c 8.70539000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgAu
_chemical_formula_sum 'Yb4 Mg4 Au4'
_cell_volume 281.41479882
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.96254000 0.67507100 1
Yb Yb1 1 0.25000000 0.53746000 0.17507100 1
Yb Yb2 1 0.75000000 0.46254000 0.82492900 1
Yb Yb3 1 0.25000000 0.03746000 0.32492900 1
Mg Mg4 1 0.25000000 0.13766400 0.94032800 1
Mg Mg5 1 0.25000000 0.63766400 0.55967200 1
Mg Mg6 1 0.75000000 0.86233600 0.05967200 1
Mg Mg7 1 0.75000000 0.36233600 0.44032800 1
Au Au8 1 0.25000000 0.25925300 0.62876000 1
Au Au9 1 0.25000000 0.75925300 0.87124000 1
Au Au10 1 0.75000000 0.24074700 0.12876000 1
Au Au11 1 0.75000000 0.74074700 0.37124000 1
|
mp-1217561 | # generated using pymatgen
data_TbCoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55360000
_cell_length_b 3.57804000
_cell_length_c 3.60544000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCoC
_chemical_formula_sum 'Tb1 Co1 C1'
_cell_volume 45.84289178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.44248665 -0.23692177 0.07189113 1
Co Co1 1 0.24222659 0.46790555 0.30441916 1
C C2 1 0.45010074 0.38926013 0.05898513 1
| -0.254298 | 6.009547 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TbCoC', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.059229 | 123 | TbCoC | # generated using pymatgen
data_TbCoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55360000
_cell_length_b 3.57804000
_cell_length_c 3.60544000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCoC
_chemical_formula_sum 'Tb1 Co1 C1'
_cell_volume 45.84289178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.50000000 0.50000000 0.00000000 1
|
mp-1232423 | # generated using pymatgen
data_Zr2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58262626
_cell_length_b 6.58262626
_cell_length_c 6.58262626
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CuTc
_chemical_formula_sum 'Zr8 Cu4 Tc4'
_cell_volume 285.23157098
_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 1 0.16011276 0.27158277 0.09653343 1
Zr Zr1 1 0.81791692 0.66020272 0.74861054 1
Zr Zr2 1 0.74840074 0.22749704 0.18557338 1
Zr Zr3 1 0.26335117 0.72295830 0.63386855 1
Zr Zr4 1 0.64772236 0.73327355 0.39173362 1
Zr Zr5 1 0.34443820 0.16629075 0.75097891 1
Zr Zr6 1 0.13004169 0.81941850 0.22993794 1
Zr Zr7 1 0.82272609 0.23722341 0.71071351 1
Cu Cu8 1 -0.05338937 0.07537760 0.42887377 1
Cu Cu9 1 0.41487228 -0.10189376 0.03090129 1
Cu Cu10 1 -0.09443924 0.36684806 -0.03277261 1
Cu Cu11 1 0.53398292 0.46749818 0.39751670 1
Tc Tc12 1 -0.03406959 0.07147745 0.02281592 1
Tc Tc13 1 0.56788365 0.53664712 0.13824437 1
Tc Tc14 1 0.49682048 -0.06243230 0.46559037 1
Tc Tc15 1 -0.08443198 0.49284039 0.49848455 1
| -0.139117 | 2.34469 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Zr2CuTc', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Zr2CuTc | # generated using pymatgen
data_Zr2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65462100
_cell_length_b 4.65461800
_cell_length_c 4.65462000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CuTc
_chemical_formula_sum 'Zr2 Cu1 Tc1'
_cell_volume 71.30789275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.25000000 0.25000000 1
Zr Zr1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
mp-9166 | # generated using pymatgen
data_MgCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72181669
_cell_length_b 3.30349672
_cell_length_c 5.10692000
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.92946915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCN2
_chemical_formula_sum 'Mg2 C2 N4'
_cell_volume 89.54644540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 -0.06463658 -0.05938369 -0.20159447 1
Mg Mg1 1 0.58091203 0.62247183 0.05633783 1
C C2 1 0.00655223 0.46467228 0.39754856 1
C C3 1 0.36371217 0.04411192 0.35098404 1
N N4 1 0.15470681 0.84267652 0.81016974 1
N N5 1 0.73676078 0.43160399 0.06890470 1
N N6 1 0.70502706 -0.23584393 0.76296738 1
N N7 1 0.37441379 -0.26074111 0.22617629 1
| -1.807363 | 3.051979 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgCN2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 3.8116 | 0 | 166 | MgCN2 | # generated using pymatgen
data_MgCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10693100
_cell_length_b 5.10692900
_cell_length_c 5.10692000
_cell_angle_alpha 37.74130000
_cell_angle_beta 37.74130000
_cell_angle_gamma 37.74130000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCN2
_chemical_formula_sum 'Mg1 C1 N2'
_cell_volume 44.77322276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.41325300 0.41325300 0.41325300 1
N N3 1 0.58674700 0.58674700 0.58674700 1
|
mp-656615 | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11232300
_cell_length_b 8.33113500
_cell_length_c 12.01814000
_cell_angle_alpha 108.37210000
_cell_angle_beta 107.90950000
_cell_angle_gamma 94.36130000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb8
_cell_volume 719.91048979
_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 1 -0.03262596 0.68735001 0.06088799 1
Rb Rb1 1 0.26603429 0.41870226 0.35577258 1
Rb Rb2 1 0.28257375 0.12724965 0.67361299 1
Rb Rb3 1 0.47141022 0.77887386 0.98205215 1
Rb Rb4 1 0.57061602 0.28444443 0.07785403 1
Rb Rb5 1 0.61275173 0.84242743 0.28937311 1
Rb Rb6 1 0.83803829 0.55847908 0.66041537 1
Rb Rb7 1 0.79913113 0.23409683 0.95445146 1
| 0.246753 | 0.787553 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Rb', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.022943 | 1 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11232300
_cell_length_b 8.33113500
_cell_length_c 12.01814000
_cell_angle_alpha 108.37210000
_cell_angle_beta 107.90950000
_cell_angle_gamma 94.36130000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb8
_cell_volume 719.91048979
_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 1 0.42854900 0.71240000 0.87037300 1
Rb Rb1 1 0.06055200 0.83296500 0.13131300 1
Rb Rb2 1 0.31025200 0.10584500 0.62178000 1
Rb Rb3 1 0.56066600 0.29952400 0.12574700 1
Rb Rb4 1 0.68786200 0.89359600 0.38290300 1
Rb Rb5 1 0.17947600 0.47227000 0.36947300 1
Rb Rb6 1 0.93451600 0.15994900 0.87011900 1
Rb Rb7 1 0.80799600 0.51521600 0.62664600 1
|
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