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 | cluster_id int32 0 19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
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
| 16 |
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
| 2 |
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
| 2 |
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
| 2 |
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
| 18 |
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
| 13 |
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
| 7 |
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
| 2 |
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
| 5 |
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
| 13 |
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
| 2 |
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
| 7 |
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
| 2 |
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
| 7 |
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
| 7 |
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
| 7 |
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
| 8 |
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
| 2 |
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
| 2 |
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
| 10 |
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
| 9 |
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
| 5 |
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
| 2 |
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
| 13 |
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
| 19 |
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
| 13 |
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
| 7 |
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
| 5 |
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
| 7 |
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
| 19 |
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
| 2 |
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
| 3 |
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
| 4 |
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
| 13 |
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
| 2 |
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
| 19 |
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
| 7 |
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
| 2 |
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
| 15 |
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
| 2 |
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