Datasets:
action_type stringclasses 13
values | problem_id stringlengths 36 36 | mp_id stringlengths 6 10 | action_prompt stringlengths 39 448 | input stringlengths 1.11k 8.33k | output stringlengths 595 61.6k |
|---|---|---|---|---|---|
AddAtomAction | 39d5c771-1e6f-451a-a75f-122e8a1e530c | mp-36529 | Add one Dy atom at the Cartesian coordinate [ 5.263 1.619 10.875] to the cif file. | data_image0
_chemical_formula_structural Na3W10O30
_chemical_formula_sum "Na3 W10 O30"
_cell_length_a 5.504301
_cell_length_b 6.736154
_cell_length_c 16.03167972
_cell_angle_alpha 81.98692636
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
... | data_image0
_chemical_formula_structural Na3W10O30Dy
_chemical_formula_sum "Na3 W10 O30 Dy1"
_cell_length_a 5.504301
_cell_length_b 6.736154
_cell_length_c 16.03167972
_cell_angle_alpha 81.98692636
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt ... |
AddAtomAction | 552a701f-0368-46c0-8bb4-f9cd054fbce6 | mp-1192151 | Add one Mn atom at the Cartesian coordinate [2.667 1.207 4.103] to the cif file. | data_image0
_chemical_formula_structural Rb4Zn10As8
_chemical_formula_sum "Rb4 Zn10 As8"
_cell_length_a 6.82005383
_cell_length_b 6.820053829999999
_cell_length_c 11.7456414
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 117.26470827999998
_space_group_nam... | data_image0
_chemical_formula_structural Rb4Zn10As8Mn
_chemical_formula_sum "Rb4 Zn10 As8 Mn1"
_cell_length_a 6.82005383
_cell_length_b 6.820053829999999
_cell_length_c 11.7456414
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 117.26470827999998
_space_gro... |
AddAtomAction | d07d9680-e154-429d-ac76-7065f2c62b23 | mp-1190262 | Add one Li atom at the Cartesian coordinate [0.18 4.76 4.069] to the cif file. | data_image0
_chemical_formula_structural Zr10Sb6Ru2
_chemical_formula_sum "Zr10 Sb6 Ru2"
_cell_length_a 8.73189757
_cell_length_b 8.73189757
_cell_length_c 5.899617
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999677999999
_space_group_name_H-M_alt... | data_image0
_chemical_formula_structural Zr10Sb6Ru2Li
_chemical_formula_sum "Zr10 Sb6 Ru2 Li1"
_cell_length_a 8.73189757
_cell_length_b 8.73189757
_cell_length_c 5.899617
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999677999999
_space_group_name_H... |
AddAtomAction | 584b5116-ca38-4dd1-929c-6e85e8e2b75a | mp-1174686 | Add one O atom at the Cartesian coordinate [-0.364 0.617 8.029] to the cif file. | data_image0
_chemical_formula_structural Li8Mn2Co4O14
_chemical_formula_sum "Li8 Mn2 Co4 O14"
_cell_length_a 4.952558
_cell_length_b 5.12195824
_cell_length_c 10.24540239
_cell_angle_alpha 100.31488782
_cell_angle_beta 98.10248081
_cell_angle_gamma 100.05603004
_space_gro... | data_image0
_chemical_formula_structural Li8Mn2Co4O15
_chemical_formula_sum "Li8 Mn2 Co4 O15"
_cell_length_a 4.952558
_cell_length_b 5.12195824
_cell_length_c 10.24540239
_cell_angle_alpha 100.31488782
_cell_angle_beta 98.10248081
_cell_angle_gamma 100.05603004
_space_gro... |
AddAtomAction | dd9db430-45cc-4e9f-8b7c-0f07813cca13 | mp-776484 | Add one Am atom at the Cartesian coordinate [ 7.499 3.306 11.135] to the cif file. | data_image0
_chemical_formula_structural Li12Sn6P16O58
_chemical_formula_sum "Li12 Sn6 P16 O58"
_cell_length_a 9.887325
_cell_length_b 9.88784158
_cell_length_c 14.0550789
_cell_angle_alpha 89.408322
_cell_angle_beta 89.56631551
_cell_angle_gamma 60.373918750000016
_space... | data_image0
_chemical_formula_structural Li12Sn6P16O58Am
_chemical_formula_sum "Li12 Sn6 P16 O58 Am1"
_cell_length_a 9.887325
_cell_length_b 9.88784158
_cell_length_c 14.0550789
_cell_angle_alpha 89.408322
_cell_angle_beta 89.56631551
_cell_angle_gamma 60.373918750000016
... |
AddAtomAction | 0dd3d276-6810-4c7f-b6b9-733fdbe65a9c | mp-36982 | Add one Fr atom at the Cartesian coordinate [1.303 9.741 4.871] to the cif file. | data_image0
_chemical_formula_structural Mg2Ti16S32
_chemical_formula_sum "Mg2 Ti16 S32"
_cell_length_a 7.015726
_cell_length_b 9.905398
_cell_length_c 14.009673
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_... | data_image0
_chemical_formula_structural Mg2Ti16S32Fr
_chemical_formula_sum "Mg2 Ti16 S32 Fr1"
_cell_length_a 7.015726
_cell_length_b 9.905398
_cell_length_c 14.009673
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_... |
AddAtomAction | ec03b73b-b092-4ab5-8b17-7cacbe7efcbb | mp-1214497 | Add one F atom at the Cartesian coordinate [4.348 1.582 6.571] to the cif file. | data_image0
_chemical_formula_structural Ba10P6O24F2
_chemical_formula_sum "Ba10 P6 O24 F2"
_cell_length_a 10.36526542
_cell_length_b 10.36526542
_cell_length_c 7.792644
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999628
_space_group_name_H-M_alt ... | data_image0
_chemical_formula_structural Ba10P6O24F3
_chemical_formula_sum "Ba10 P6 O24 F3"
_cell_length_a 10.36526542
_cell_length_b 10.36526542
_cell_length_c 7.792644
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999628
_space_group_name_H-M_alt ... |
AddAtomAction | 40aba80d-3060-48ce-a3a6-e51d022c3d81 | mp-534935 | Add one Ru atom at the Cartesian coordinate [12.012 11.774 9.188] to the cif file. | data_image0
_chemical_formula_structural Sr3Pr10Al12Si18N36O18
_chemical_formula_sum "Sr3 Pr10 Al12 Si18 N36 O18"
_cell_length_a 11.70973373
_cell_length_b 11.70973373
_cell_length_c 11.70921533
_cell_angle_alpha 70.56586439999998
_cell_angle_beta 70.5658644
_cell_angle_gamma... | data_image0
_chemical_formula_structural Sr3Pr10Al12Si18N36O18Ru
_chemical_formula_sum "Sr3 Pr10 Al12 Si18 N36 O18 Ru1"
_cell_length_a 11.70973373
_cell_length_b 11.70973373
_cell_length_c 11.70921533
_cell_angle_alpha 70.56586439999998
_cell_angle_beta 70.5658644
_cell_angle... |
AddAtomAction | 37e282a2-8ae5-45f5-92dc-2ed41e47b003 | mp-5626 | Add one C atom at the Cartesian coordinate [ 2.308 10.463 3.343] to the cif file. | data_image0
_chemical_formula_structural K12Sb4Te12
_chemical_formula_sum "K12 Sb4 Te12"
_cell_length_a 10.47095485
_cell_length_b 10.47095485
_cell_length_c 10.47095485
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"... | data_image0
_chemical_formula_structural K12Sb4Te12C
_chemical_formula_sum "K12 Sb4 Te12 C1"
_cell_length_a 10.47095485
_cell_length_b 10.47095485
_cell_length_c 10.47095485
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "... |
AddAtomAction | 689dbedb-9ee4-4901-a647-59fd7a86d01e | mp-772666 | Add one Zn atom at the Cartesian coordinate [3.17 1.889 5.453] to the cif file. | data_image0
_chemical_formula_structural Li4Cr4O14
_chemical_formula_sum "Li4 Cr4 O14"
_cell_length_a 7.362134
_cell_length_b 7.22374633
_cell_length_c 6.537807259999999
_cell_angle_alpha 109.15766357
_cell_angle_beta 90.10747883
_cell_angle_gamma 116.14462927
_space_grou... | data_image0
_chemical_formula_structural Li4Cr4O14Zn
_chemical_formula_sum "Li4 Cr4 O14 Zn1"
_cell_length_a 7.362134
_cell_length_b 7.22374633
_cell_length_c 6.537807259999999
_cell_angle_alpha 109.15766357
_cell_angle_beta 90.10747883
_cell_angle_gamma 116.14462927
_spac... |
AddAtomAction | 87ac740b-a89c-43ab-9da4-22e4bccea310 | mp-1214285 | Add one La atom at the Cartesian coordinate [ 2.733 10.106 5.048] to the cif file. | data_image0
_chemical_formula_structural Be8Si8Ag16O32
_chemical_formula_sum "Be8 Si8 Ag16 O32"
_cell_length_a 5.043717
_cell_length_b 10.149675
_cell_length_c 14.40424
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
... | data_image0
_chemical_formula_structural Be8Si8Ag16O32La
_chemical_formula_sum "Be8 Si8 Ag16 O32 La1"
_cell_length_a 5.043717
_cell_length_b 10.149675
_cell_length_c 14.40424
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt ... |
AddAtomAction | 58567b0c-2834-4081-b8b4-6cfb8b181724 | mp-580962 | Add one Hg atom at the Cartesian coordinate [1.315 4.315 3.132] to the cif file. | data_image0
_chemical_formula_structural Rb2C4I6N4
_chemical_formula_sum "Rb2 C4 I6 N4"
_cell_length_a 4.612451
_cell_length_b 7.362252
_cell_length_c 16.094826
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_g... | data_image0
_chemical_formula_structural Rb2C4I6N4Hg
_chemical_formula_sum "Rb2 C4 I6 N4 Hg1"
_cell_length_a 4.612451
_cell_length_b 7.362252
_cell_length_c 16.094826
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_s... |
AddAtomAction | b924105c-2bd3-41e4-8e66-d7b6132ff3bf | mp-6192 | Add one Nb atom at the Cartesian coordinate [6.472 6.679 4.657] to the cif file. | data_image0
_chemical_formula_structural Ba2DySbO6
_chemical_formula_sum "Ba2 Dy1 Sb1 O6"
_cell_length_a 6.02709395
_cell_length_b 6.027093950000001
_cell_length_c 6.027093950000001
_cell_angle_alpha 60.00000000000001
_cell_angle_beta 59.99999999999999
_cell_angle_gamma 59... | data_image0
_chemical_formula_structural Ba2DySbO6Nb
_chemical_formula_sum "Ba2 Dy1 Sb1 O6 Nb1"
_cell_length_a 6.02709395
_cell_length_b 6.027093950000001
_cell_length_c 6.027093950000001
_cell_angle_alpha 60.00000000000001
_cell_angle_beta 59.99999999999999
_cell_angle_gamma... |
AddAtomAction | 5ac607db-2d01-4d55-970f-49dc23f7de74 | mp-771389 | Add one B atom at the Cartesian coordinate [5.915 6.626 2.907] to the cif file. | data_image0
_chemical_formula_structural Li8V12Bi4O32
_chemical_formula_sum "Li8 V12 Bi4 O32"
_cell_length_a 8.71215
_cell_length_b 8.79877885
_cell_length_c 8.80335959
_cell_angle_alpha 89.98981681000001
_cell_angle_beta 89.94922797
_cell_angle_gamma 89.77499762
_space_g... | data_image0
_chemical_formula_structural Li8V12Bi4O32B
_chemical_formula_sum "Li8 V12 Bi4 O32 B1"
_cell_length_a 8.71215
_cell_length_b 8.79877885
_cell_length_c 8.80335959
_cell_angle_alpha 89.98981681000001
_cell_angle_beta 89.94922797
_cell_angle_gamma 89.77499762
_spa... |
AddAtomAction | 7ebdf48e-bb11-4d6b-ac2a-7e3c852c020f | mp-6606 | Add one Lu atom at the Cartesian coordinate [1.565 4.288 6.648] to the cif file. | data_image0
_chemical_formula_structural Sr2Y2Si8N14
_chemical_formula_sum "Sr2 Y2 Si8 N14"
_cell_length_a 6.06146913
_cell_length_b 6.061469130000001
_cell_length_c 9.888144
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999050999999
_space_group_na... | data_image0
_chemical_formula_structural Sr2Y2Si8N14Lu
_chemical_formula_sum "Sr2 Y2 Si8 N14 Lu1"
_cell_length_a 6.06146913
_cell_length_b 6.061469130000001
_cell_length_c 9.888144
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999050999999
_space_gr... |
AddAtomAction | b4b57e7d-191a-417d-9d79-f9c47b18e844 | mp-777562 | Add one Pu atom at the Cartesian coordinate [16.134 4.224 3.09 ] to the cif file. | data_image0
_chemical_formula_structural Li10Mn3F16
_chemical_formula_sum "Li10 Mn3 F16"
_cell_length_a 10.26234743
_cell_length_b 10.26234743
_cell_length_c 10.26234763
_cell_angle_alpha 34.448470730000004
_cell_angle_beta 34.448470730000004
_cell_angle_gamma 34.448468579... | data_image0
_chemical_formula_structural Li10Mn3F16Pu
_chemical_formula_sum "Li10 Mn3 F16 Pu1"
_cell_length_a 10.26234743
_cell_length_b 10.26234743
_cell_length_c 10.26234763
_cell_angle_alpha 34.448470730000004
_cell_angle_beta 34.448470730000004
_cell_angle_gamma 34.448... |
AddAtomAction | fc049227-1418-48ce-a04c-85cbe0ba5844 | mp-554409 | Add one Rn atom at the Cartesian coordinate [2.41 8.828 3.774] to the cif file. | data_image0
_chemical_formula_structural Na14Fe8P12O48
_chemical_formula_sum "Na14 Fe8 P12 O48"
_cell_length_a 9.8960954
_cell_length_b 9.8960954
_cell_length_c 9.896095039999999
_cell_angle_alpha 86.67409009
_cell_angle_beta 86.67409009
_cell_angle_gamma 86.67408996
_spa... | data_image0
_chemical_formula_structural Na14Fe8P12O48Rn
_chemical_formula_sum "Na14 Fe8 P12 O48 Rn1"
_cell_length_a 9.8960954
_cell_length_b 9.8960954
_cell_length_c 9.896095039999999
_cell_angle_alpha 86.67409009
_cell_angle_beta 86.67409009
_cell_angle_gamma 86.67408996... |
AddAtomAction | 240c9559-b923-4d15-a73d-214ed9f94ebf | mp-756993 | Add one N atom at the Cartesian coordinate [2.485 7.179 4.672] to the cif file. | data_image0
_chemical_formula_structural Li4Co2P4O14
_chemical_formula_sum "Li4 Co2 P4 O14"
_cell_length_a 5.03760902
_cell_length_b 7.68650501
_cell_length_c 7.685553040000001
_cell_angle_alpha 90.00303369
_cell_angle_beta 89.98939698
_cell_angle_gamma 89.99431428
_space... | data_image0
_chemical_formula_structural Li4Co2P4O14N
_chemical_formula_sum "Li4 Co2 P4 O14 N1"
_cell_length_a 5.03760902
_cell_length_b 7.68650501
_cell_length_c 7.685553040000001
_cell_angle_alpha 90.00303369
_cell_angle_beta 89.98939698
_cell_angle_gamma 89.99431428
_s... |
AddAtomAction | b3247113-7895-4789-8de0-83702a945dec | mp-1019520 | Add one Hg atom at the Cartesian coordinate [6.256 2.695 0.197] to the cif file. | data_image0
_chemical_formula_structural Ba6Ca4Si4N12
_chemical_formula_sum "Ba6 Ca4 Si4 N12"
_cell_length_a 6.13164704
_cell_length_b 6.13164704
_cell_length_c 13.44096987
_cell_angle_alpha 80.18250428
_cell_angle_beta 80.18250428
_cell_angle_gamma 68.29839738
_space_gro... | data_image0
_chemical_formula_structural Ba6Ca4Si4N12Hg
_chemical_formula_sum "Ba6 Ca4 Si4 N12 Hg1"
_cell_length_a 6.13164704
_cell_length_b 6.13164704
_cell_length_c 13.44096987
_cell_angle_alpha 80.18250428
_cell_angle_beta 80.18250428
_cell_angle_gamma 68.29839738
_spa... |
AddAtomAction | 95a31426-6e65-47a4-90c0-c0ac79612c04 | mp-1023076 | Add one Lr atom at the Cartesian coordinate [4.215 3.883 5.104] to the cif file. | data_image0
_chemical_formula_structural Rb2Mg12Mn2
_chemical_formula_sum "Rb2 Mg12 Mn2"
_cell_length_a 5.047298
_cell_length_b 6.619425
_cell_length_c 12.113575
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_... | data_image0
_chemical_formula_structural Rb2Mg12Mn2Lr
_chemical_formula_sum "Rb2 Mg12 Mn2 Lr1"
_cell_length_a 5.047298
_cell_length_b 6.619425
_cell_length_c 12.113575
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_... |
AddAtomAction | abfc7a34-3046-4d40-af65-5619aa389c5e | mp-35143 | Add one Os atom at the Cartesian coordinate [2.045 0.294 2.111] to the cif file. | data_image0
_chemical_formula_structural Ba2Nb2S6
_chemical_formula_sum "Ba2 Nb2 S6"
_cell_length_a 6.95265609
_cell_length_b 6.95265518
_cell_length_c 5.73582701
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99998911000002
_space_group_name_H-M_alt ... | data_image0
_chemical_formula_structural Ba2Nb2S6Os
_chemical_formula_sum "Ba2 Nb2 S6 Os1"
_cell_length_a 6.95265609
_cell_length_b 6.95265518
_cell_length_c 5.73582701
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99998911000002
_space_group_name_H-M... |
AddAtomAction | 847309bb-c753-460b-8a65-22bafcc9b487 | mp-1226671 | Add one Ac atom at the Cartesian coordinate [ 2.936 2.018 17.372] to the cif file. | data_image0
_chemical_formula_structural Co4P6H22N4O18
_chemical_formula_sum "Co4 P6 H22 N4 O18"
_cell_length_a 5.43236963
_cell_length_b 5.43236963
_cell_length_c 19.001666
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999553999999
_space_group_nam... | data_image0
_chemical_formula_structural Co4P6H22N4O18Ac
_chemical_formula_sum "Co4 P6 H22 N4 O18 Ac1"
_cell_length_a 5.43236963
_cell_length_b 5.43236963
_cell_length_c 19.001666
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999553999999
_space_gro... |
AddAtomAction | 55b502fb-a0e0-4e01-b514-5df1fe66b4ef | mp-1188153 | Add one Br atom at the Cartesian coordinate [6.811 2.092 6.949] to the cif file. | data_image0
_chemical_formula_structural Ti10Ga6
_chemical_formula_sum "Ti10 Ga6"
_cell_length_a 4.976478
_cell_length_b 7.67882184
_cell_length_c 7.67882184
_cell_angle_alpha 83.97275885000002
_cell_angle_beta 71.09263475
_cell_angle_gamma 71.09263475
_space_group_name_H... | data_image0
_chemical_formula_structural Ti10Ga6Br
_chemical_formula_sum "Ti10 Ga6 Br1"
_cell_length_a 4.976478
_cell_length_b 7.67882184
_cell_length_c 7.67882184
_cell_angle_alpha 83.97275885000002
_cell_angle_beta 71.09263475
_cell_angle_gamma 71.09263475
_space_group_... |
AddAtomAction | 21ea5960-2cb8-4b85-8d88-414e714c6a27 | mp-736701 | Add one Ne atom at the Cartesian coordinate [3.854 7.55 7.472] to the cif file. | data_image0
_chemical_formula_structural P16Pt4I4O40
_chemical_formula_sum "P16 Pt4 I4 O40"
_cell_length_a 22.055377
_cell_length_b 11.048324
_cell_length_c 16.91252637
_cell_angle_alpha 60.475079529999995
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M... | data_image0
_chemical_formula_structural P16Pt4I4O40Ne
_chemical_formula_sum "P16 Pt4 I4 O40 Ne1"
_cell_length_a 22.055377
_cell_length_b 11.048324
_cell_length_c 16.91252637
_cell_angle_alpha 60.475079529999995
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_na... |
AddAtomAction | 632dccd0-6f23-4bb3-bbf4-38253db961fa | mp-1569720 | Add one Y atom at the Cartesian coordinate [1.557 0.752 3.924] to the cif file. | data_image0
_chemical_formula_structural Li4Si4Ni2O12
_chemical_formula_sum "Li4 Si4 Ni2 O12"
_cell_length_a 5.12306407
_cell_length_b 10.43044348
_cell_length_c 5.12760704
_cell_angle_alpha 104.44993766000002
_cell_angle_beta 90.72066576999998
_cell_angle_gamma 75.5191547... | data_image0
_chemical_formula_structural Li4Si4Ni2O12Y
_chemical_formula_sum "Li4 Si4 Ni2 O12 Y1"
_cell_length_a 5.12306407
_cell_length_b 10.43044348
_cell_length_c 5.12760704
_cell_angle_alpha 104.44993766000002
_cell_angle_beta 90.72066576999998
_cell_angle_gamma 75.519... |
AddAtomAction | 232f8f10-bc0b-45f0-b3c8-88dc57b0fcd7 | mp-1028023 | Add one Na atom at the Cartesian coordinate [-1.035 2.701 3.007] to the cif file. | data_image0
_chemical_formula_structural YMg14W
_chemical_formula_sum "Y1 Mg14 W1"
_cell_length_a 6.39875587
_cell_length_b 6.39875534
_cell_length_c 10.17357779
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.00000267
_space_group_name_H-M_alt "P 1"... | data_image0
_chemical_formula_structural YMg14WNa
_chemical_formula_sum "Y1 Mg14 W1 Na1"
_cell_length_a 6.39875587
_cell_length_b 6.39875534
_cell_length_c 10.17357779
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.00000267
_space_group_name_H-M_alt ... |
AddAtomAction | edc94097-5b97-4f39-9c7a-639047da6aab | mp-1520242 | Add one Nh atom at the Cartesian coordinate [6.164 4.373 1.942] to the cif file. | data_image0
_chemical_formula_structural BaNaPrSeO6
_chemical_formula_sum "Ba1 Na1 Pr1 Se1 O6"
_cell_length_a 5.89468683
_cell_length_b 5.89468683
_cell_length_c 5.89468683
_cell_angle_alpha 59.99999999999999
_cell_angle_beta 59.99999999999999
_cell_angle_gamma 59.99999999... | data_image0
_chemical_formula_structural BaNaPrSeO6Nh
_chemical_formula_sum "Ba1 Na1 Pr1 Se1 O6 Nh1"
_cell_length_a 5.89468683
_cell_length_b 5.89468683
_cell_length_c 5.89468683
_cell_angle_alpha 59.99999999999999
_cell_angle_beta 59.99999999999999
_cell_angle_gamma 59.99... |
AddAtomAction | 547a6019-10f9-41ca-905c-49deb528ff8e | mp-1113343 | Add one Pr atom at the Cartesian coordinate [10.362 6.296 0.723] to the cif file. | data_image0
_chemical_formula_structural Rb2LaCuCl6
_chemical_formula_sum "Rb2 La1 Cu1 Cl6"
_cell_length_a 7.52618154
_cell_length_b 7.52618154
_cell_length_c 7.52618154
_cell_angle_alpha 59.99999999999999
_cell_angle_beta 59.99999999999999
_cell_angle_gamma 59.99999999999... | data_image0
_chemical_formula_structural Rb2LaCuCl6Pr
_chemical_formula_sum "Rb2 La1 Cu1 Cl6 Pr1"
_cell_length_a 7.52618154
_cell_length_b 7.52618154
_cell_length_c 7.52618154
_cell_angle_alpha 59.99999999999999
_cell_angle_beta 59.99999999999999
_cell_angle_gamma 59.99999... |
AddAtomAction | fff516f3-a67a-4209-9b7e-c255123dfff6 | mp-554183 | Add one Be atom at the Cartesian coordinate [ 5.133 4.137 10.641] to the cif file. | data_image0
_chemical_formula_structural Zr2Hg6S4Cl12
_chemical_formula_sum "Zr2 Hg6 S4 Cl12"
_cell_length_a 7.544576
_cell_length_b 6.78409
_cell_length_c 13.284343279999998
_cell_angle_alpha 88.5274253
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_a... | data_image0
_chemical_formula_structural Zr2Hg6S4Cl12Be
_chemical_formula_sum "Zr2 Hg6 S4 Cl12 Be1"
_cell_length_a 7.544576
_cell_length_b 6.78409
_cell_length_c 13.284343279999998
_cell_angle_alpha 88.5274253
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name... |
AddAtomAction | cffce570-549e-4b5b-bdf5-53b442446583 | mp-8762 | Add one Hg atom at the Cartesian coordinate [0.393 1.163 0.201] to the cif file. | data_image0
_chemical_formula_structural Er8S8O4
_chemical_formula_sum "Er8 S8 O4"
_cell_length_a 6.79738802
_cell_length_b 6.78756073
_cell_length_c 8.18333571
_cell_angle_alpha 80.45408257
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_... | data_image0
_chemical_formula_structural Er8S8O4Hg
_chemical_formula_sum "Er8 S8 O4 Hg1"
_cell_length_a 6.79738802
_cell_length_b 6.78756073
_cell_length_c 8.18333571
_cell_angle_alpha 80.45408257
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "... |
End of preview. Expand in Data Studio
In each json, there are three keys: action_prompt, input, and output, where input and output are the structure information in CIF format. Insert action_prompt and input into the system prompt and then call LLM/Agent to start the task.
The bench_data folder contains the data used in the AtomWorld Bench. Besides, we have generated ~5K data for each action, which can be used as training set.
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