| data_agm003763434 | |
| _entalpic_fingerprint 7549299ca68a3f2cc75312c5db2a4d5f_2_Zn1Cu1Pt6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 6.89079401 | |
| _cell_length_b 7.38074762 | |
| _cell_length_c 5.05048894 | |
| _cell_angle_alpha 43.17537212 | |
| _cell_angle_beta 46.84444778 | |
| _cell_angle_gamma 57.65136562 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ZnCuPt6 | |
| _chemical_formula_sum 'Zn1 Cu1 Pt6' | |
| _cell_volume 127.87423877 | |
| _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 | |
| Zn Zn0 1 0.50000000 0.50000000 0.50000000 1.0 | |
| Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0 | |
| Pt Pt2 1 0.94155077 0.44056628 0.86702513 1.0 | |
| Pt Pt3 1 0.75080343 0.93975899 0.74928966 1.0 | |
| Pt Pt4 1 0.44160470 0.24914358 0.36783849 1.0 | |
| Pt Pt5 1 0.24919657 0.06024101 0.25071034 1.0 | |
| Pt Pt6 1 0.05844923 0.55943372 0.13297487 1.0 | |
| Pt Pt7 1 0.55839530 0.75085642 0.63216151 1.0 | |
| data_agm002112436 | |
| _entalpic_fingerprint cb6e51c5a0d1a6ecbd3661d092ba941b_2_Zr2Ni4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.51144851 | |
| _cell_length_b 4.63353227 | |
| _cell_length_c 5.05675439 | |
| _cell_angle_alpha 72.92194839 | |
| _cell_angle_beta 84.21196272 | |
| _cell_angle_gamma 60.98083165 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ZrNi2 | |
| _chemical_formula_sum 'Zr2 Ni4' | |
| _cell_volume 88.25004068 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Zr Zr0 1 0.67757645 0.59920672 0.70749170 1.0 | |
| Zr Zr1 1 0.32242355 0.40079328 0.29250830 1.0 | |
| Ni Ni2 1 0.66833859 0.75625510 0.17494022 1.0 | |
| Ni Ni3 1 0.33166141 0.24374490 0.82505978 1.0 | |
| Ni Ni4 1 0.99207632 0.07858985 0.22555895 1.0 | |
| Ni Ni5 1 0.00792368 0.92141015 0.77444105 1.0 | |
| data_agm004949477 | |
| _entalpic_fingerprint de30e6f5ae6371512b9e4d9ed689122f_1_Mn1Tc1H2O6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.13356063 | |
| _cell_length_b 5.16340979 | |
| _cell_length_c 5.37454442 | |
| _cell_angle_alpha 62.36372275 | |
| _cell_angle_beta 62.69626968 | |
| _cell_angle_gamma 62.08523772 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural MnTc(HO3)2 | |
| _chemical_formula_sum 'Mn1 Tc1 H2 O6' | |
| _cell_volume 106.08125338 | |
| _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 | |
| Mn Mn0 1 0.85890734 0.79768408 0.53897591 1.0 | |
| Tc Tc1 1 0.32976540 0.34937770 0.03809142 1.0 | |
| H H2 1 0.36646027 0.80022228 0.43504661 1.0 | |
| H H3 1 0.91663471 0.04819460 0.79131295 1.0 | |
| O O4 1 0.59552001 0.15730862 0.24779193 1.0 | |
| O O5 1 0.22793803 0.91337299 0.31069806 1.0 | |
| O O6 1 0.00314576 0.54707638 0.27805954 1.0 | |
| O O7 1 0.48865754 0.65554606 0.76526440 1.0 | |
| O O8 1 0.73550403 0.03672199 0.78344655 1.0 | |
| O O9 1 0.13906391 0.35609632 0.82651362 1.0 | |
| data_mp-753558 | |
| _entalpic_fingerprint | |
| 27c1747c6d1267ea0786d0659b2c6efa_1_Li10Mn2O6F4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.95884435 | |
| _cell_length_b 9.52949057 | |
| _cell_length_c 5.99360154 | |
| _cell_angle_alpha 71.70250465 | |
| _cell_angle_beta 89.93774723 | |
| _cell_angle_gamma 89.97694461 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Li5MnO3F2 | |
| _chemical_formula_sum 'Li10 Mn2 O6 F4' | |
| _cell_volume 214.68064010 | |
| _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 0.99564368 0.00012581 0.49616221 1.0 | |
| Li Li1 1 0.49564402 0.50012583 0.49616212 1.0 | |
| Li Li2 1 0.99929276 0.32714344 0.87339171 1.0 | |
| Li Li3 1 0.49929274 0.82714437 0.87339022 1.0 | |
| Li Li4 1 0.49821531 0.17348846 0.11886683 1.0 | |
| Li Li5 1 0.99821529 0.67348946 0.11886455 1.0 | |
| Li Li6 1 0.99717732 0.29784311 0.30708683 1.0 | |
| Li Li7 1 0.49717731 0.79784297 0.30708683 1.0 | |
| Li Li8 1 0.49949099 0.20268708 0.68581935 1.0 | |
| Li Li9 1 0.99949097 0.70268799 0.68582010 1.0 | |
| Mn Mn10 1 0.49873725 0.50046369 0.99614469 1.0 | |
| Mn Mn11 1 0.99873232 0.00045807 0.99615111 1.0 | |
| O O12 1 0.49868438 0.00073354 0.99543571 1.0 | |
| O O13 1 0.99868448 0.50073345 0.99543578 1.0 | |
| O O14 1 0.49911089 0.36171282 0.81929594 1.0 | |
| O O15 1 0.99911135 0.86171342 0.81929466 1.0 | |
| O O16 1 0.99810500 0.13899014 0.17339176 1.0 | |
| O O17 1 0.49810559 0.63899058 0.17339047 1.0 | |
| F F18 1 0.49741397 0.32103264 0.35015432 1.0 | |
| F F19 1 0.99741400 0.82103584 0.35015129 1.0 | |
| F F20 1 0.99851624 0.18031903 0.64231832 1.0 | |
| F F21 1 0.49851615 0.68032228 0.64231519 1.0 | |
| data_mp-1196196 | |
| _entalpic_fingerprint | |
| 08daf0c174ae1978a58aac8226f9f015_2_Ni2Ru10C34O32 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 9.36032014 | |
| _cell_length_b 10.10439929 | |
| _cell_length_c 16.29439677 | |
| _cell_angle_alpha 85.20594853 | |
| _cell_angle_beta 83.31673556 | |
| _cell_angle_gamma 63.37791542 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural NiRu5C17O16 | |
| _chemical_formula_sum 'Ni2 Ru10 C34 O32' | |
| _cell_volume 1367.52309808 | |
| _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 | |
| Ni Ni0 1 0.72562403 0.21846128 0.65518246 1.0 | |
| Ni Ni1 1 0.27437597 0.78153872 0.34481754 1.0 | |
| Ru Ru2 1 0.94971138 0.24231740 0.84155079 1.0 | |
| Ru Ru3 1 0.05028862 0.75768260 0.15844921 1.0 | |
| Ru Ru4 1 0.00575216 0.01263893 0.72983678 1.0 | |
| Ru Ru5 1 0.99424784 0.98736107 0.27016322 1.0 | |
| Ru Ru6 1 0.67912985 0.17238678 0.81620323 1.0 | |
| Ru Ru7 1 0.32087015 0.82761322 0.18379677 1.0 | |
| Ru Ru8 1 0.67824542 0.45708114 0.75981286 1.0 | |
| Ru Ru9 1 0.32175458 0.54291886 0.24018714 1.0 | |
| Ru Ru10 1 0.97849744 0.30075487 0.65987630 1.0 | |
| Ru Ru11 1 0.02150256 0.69924513 0.34012370 1.0 | |
| C C12 1 0.83563790 0.23335851 0.74152929 1.0 | |
| C C13 1 0.16436210 0.76664149 0.25847071 1.0 | |
| C C14 1 0.65621131 0.22008984 0.55796450 1.0 | |
| C C15 1 0.34378869 0.77991016 0.44203550 1.0 | |
| C C16 1 0.16934084 0.12419714 0.86264513 1.0 | |
| C C17 1 0.83065916 0.87580286 0.13735487 1.0 | |
| C C18 1 0.92948343 0.41924768 0.88746136 1.0 | |
| C C19 1 0.07051657 0.58075232 0.11253864 1.0 | |
| C C20 1 0.86672719 0.17904149 0.94082860 1.0 | |
| C C21 1 0.13327281 0.82095851 0.05917140 1.0 | |
| C C22 1 0.98289783 0.92103050 0.63816869 1.0 | |
| C C23 1 0.01710217 0.07896950 0.36183131 1.0 | |
| C C24 1 0.03262530 0.84867893 0.80384865 1.0 | |
| C C25 1 0.96737470 0.15132107 0.19615135 1.0 | |
| C C26 1 0.23219777 0.93456081 0.70996891 1.0 | |
| C C27 1 0.76780223 0.06543919 0.29003109 1.0 | |
| C C28 1 0.68706222 0.99687598 0.87303952 1.0 | |
| C C29 1 0.31293778 0.00312402 0.12696048 1.0 | |
| C C30 1 0.48543007 0.28155823 0.88165763 1.0 | |
| C C31 1 0.51456993 0.71844177 0.11834237 1.0 | |
| C C32 1 0.56630042 0.16084304 0.72427869 1.0 | |
| C C33 1 0.43369958 0.83915696 0.27572131 1.0 | |
| C C34 1 0.54412856 0.54973570 0.85610315 1.0 | |
| C C35 1 0.45587144 0.45026430 0.14389685 1.0 | |
| C C36 1 0.72201871 0.62300886 0.73379297 1.0 | |
| C C37 1 0.27798129 0.37699114 0.26620703 1.0 | |
| C C38 1 0.50997777 0.52337149 0.68874143 1.0 | |
| C C39 1 0.49002223 0.47662851 0.31125857 1.0 | |
| C C40 1 0.07468897 0.41662252 0.69260051 1.0 | |
| C C41 1 0.92531103 0.58337748 0.30739949 1.0 | |
| C C42 1 0.16648141 0.18627054 0.59051234 1.0 | |
| C C43 1 0.83351859 0.81372946 0.40948766 1.0 | |
| C C44 1 0.87664796 0.41534634 0.56701540 1.0 | |
| C C45 1 0.12335204 0.58465366 0.43298460 1.0 | |
| O O46 1 0.60914234 0.22156827 0.49535160 1.0 | |
| O O47 1 0.39085766 0.77843173 0.50464840 1.0 | |
| O O48 1 0.30229006 0.05643344 0.87692939 1.0 | |
| O O49 1 0.69770994 0.94356656 0.12307061 1.0 | |
| O O50 1 0.92156392 0.52296709 0.91725247 1.0 | |
| O O51 1 0.07843608 0.47703291 0.08274753 1.0 | |
| O O52 1 0.83690093 0.14173678 0.00758865 1.0 | |
| O O53 1 0.16309907 0.85826322 0.99241135 1.0 | |
| O O54 1 0.97998494 0.85668554 0.58299147 1.0 | |
| O O55 1 0.02001506 0.14331446 0.41700853 1.0 | |
| O O56 1 0.05710372 0.74478645 0.84684867 1.0 | |
| O O57 1 0.94289628 0.25521355 0.15315133 1.0 | |
| O O58 1 0.37122043 0.88120297 0.70081861 1.0 | |
| O O59 1 0.62877957 0.11879703 0.29918139 1.0 | |
| O O60 1 0.68747275 0.89252254 0.90886219 1.0 | |
| O O61 1 0.31252725 0.10747746 0.09113781 1.0 | |
| O O62 1 0.36363525 0.34511752 0.92007960 1.0 | |
| O O63 1 0.63636475 0.65488248 0.07992040 1.0 | |
| O O64 1 0.46160892 0.13981604 0.70379435 1.0 | |
| O O65 1 0.53839108 0.86018396 0.29620565 1.0 | |
| O O66 1 0.46593977 0.61090822 0.91417277 1.0 | |
| O O67 1 0.53406023 0.38909178 0.08582723 1.0 | |
| O O68 1 0.74511854 0.72660085 0.71935209 1.0 | |
| O O69 1 0.25488146 0.27339915 0.28064791 1.0 | |
| O O70 1 0.40093380 0.57167267 0.64920616 1.0 | |
| O O71 1 0.59906620 0.42832733 0.35079384 1.0 | |
| O O72 1 0.13334015 0.48931418 0.70963327 1.0 | |
| O O73 1 0.86665985 0.51068582 0.29036673 1.0 | |
| O O74 1 0.27797519 0.12514260 0.54484956 1.0 | |
| O O75 1 0.72202481 0.87485740 0.45515044 1.0 | |
| O O76 1 0.81647538 0.48994689 0.51069064 1.0 | |
| O O77 1 0.18352462 0.51005311 0.48930936 1.0 | |
| data_agm2000097980 | |
| _entalpic_fingerprint 29eb833c69fb2958ab4eeaf79dca9cd4_1_Na2Li6S4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.98579844 | |
| _cell_length_b 8.07089047 | |
| _cell_length_c 20.49197196 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 60.40793344 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural NaLi3S2 | |
| _chemical_formula_sum 'Na2 Li6 S4' | |
| _cell_volume 573.22054628 | |
| _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 0.52228731 0.31372733 0.49188793 1.0 | |
| Na Na1 1 0.36761383 0.96840429 0.49018844 1.0 | |
| Li Li2 1 0.47371881 0.36256646 0.62478731 1.0 | |
| Li Li3 1 0.76836919 0.06693773 0.37793890 1.0 | |
| Li Li4 1 0.44693438 0.88960846 0.62860479 1.0 | |
| Li Li5 1 0.75729432 0.57535825 0.36059877 1.0 | |
| Li Li6 1 0.76933874 0.56685112 0.47067695 1.0 | |
| Li Li7 1 0.11740212 0.71907490 0.55473095 1.0 | |
| S S8 1 0.79883585 0.03747063 0.59259190 1.0 | |
| S S9 1 0.10864695 0.72678591 0.42222015 1.0 | |
| S S10 1 0.78822357 0.54803970 0.58635835 1.0 | |
| S S11 1 0.08131495 0.25427523 0.39941556 1.0 | |
| data_agm005630850 | |
| _entalpic_fingerprint 5e3e85bb466ae38972150c68bbfe99b7_2_Zn2As2I2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.28548764 | |
| _cell_length_b 5.28372360 | |
| _cell_length_c 11.35949248 | |
| _cell_angle_alpha 76.38020248 | |
| _cell_angle_beta 75.77997362 | |
| _cell_angle_gamma 44.61933680 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ZnAsI | |
| _chemical_formula_sum 'Zn2 As2 I2' | |
| _cell_volume 215.13973815 | |
| _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 | |
| Zn Zn0 1 0.05945938 0.04578349 0.32853709 1.0 | |
| Zn Zn1 1 0.94054062 0.95421651 0.67146291 1.0 | |
| As As2 1 0.17159729 0.17150438 0.50048738 1.0 | |
| As As3 1 0.82840271 0.82849562 0.49951262 1.0 | |
| I I4 1 0.38776426 0.41293525 0.82651173 1.0 | |
| I I5 1 0.61223574 0.58706475 0.17348827 1.0 | |
| data_oqmd-8927991 | |
| _entalpic_fingerprint | |
| 10a1534a4233fdc655b8c84188194ecb_2_Rb2Ta2Pb2S10 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 7.13802504 | |
| _cell_length_b 7.63015501 | |
| _cell_length_c 9.65962644 | |
| _cell_angle_alpha 71.71632827 | |
| _cell_angle_beta 79.17033910 | |
| _cell_angle_gamma 74.51871164 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural RbTaPbS5 | |
| _chemical_formula_sum 'Rb2 Ta2 Pb2 S10' | |
| _cell_volume 478.29076934 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Rb Rb2 1 0.59760914 0.37844451 0.27014853 1.0 | |
| Rb Rb3 1 0.40239115 0.62155558 0.72985065 1.0 | |
| Ta Ta14 1 0.24033459 0.03015319 0.00510406 1.0 | |
| Ta Ta15 1 0.75966570 0.96984690 0.99489513 1.0 | |
| Pb Pb0 1 0.97921163 0.71856880 0.36536978 1.0 | |
| Pb Pb1 1 0.02078866 0.28143130 0.63462941 1.0 | |
| S S4 1 0.06708868 0.76553906 0.01252914 1.0 | |
| S S5 1 0.43437102 0.22392187 0.02257594 1.0 | |
| S S6 1 0.66914872 0.92414571 0.26403047 1.0 | |
| S S7 1 0.24718470 0.89679349 0.27397411 1.0 | |
| S S8 1 0.06892122 0.37591130 0.34948256 1.0 | |
| S S9 1 0.93107890 0.62408839 0.65051772 1.0 | |
| S S10 1 0.75281543 0.10320620 0.72602617 1.0 | |
| S S11 1 0.33085140 0.07585399 0.73596981 1.0 | |
| S S12 1 0.56562911 0.77607783 0.97742435 1.0 | |
| S S13 1 0.93291161 0.23446103 0.98747004 1.0 | |
| data_agm1000019126 | |
| _entalpic_fingerprint 56800e6cb01512220e30caec7c1e7ffe_1_In6N2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 17.92410245 | |
| _cell_length_b 17.92410245 | |
| _cell_length_c 6.65132132 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 119.99999999 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural In3N | |
| _chemical_formula_sum 'In6 N2' | |
| _cell_volume 1850.60357007 | |
| _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 | |
| In In0 1 0.50409739 0.55717789 0.04827685 1.0 | |
| In In1 1 0.48998895 0.36572961 0.79492673 1.0 | |
| In In2 1 0.60494034 0.57797441 0.55208941 1.0 | |
| In In3 1 0.49021945 0.36458494 0.28733096 1.0 | |
| In In4 1 0.51251803 0.66903643 0.39260497 1.0 | |
| In In5 1 0.39989247 0.48727097 0.55154660 1.0 | |
| N N6 1 0.49916391 0.49112049 0.77657583 1.0 | |
| N N7 1 0.49917946 0.48710525 0.32771265 1.0 | |
| data_agm2000017029 | |
| _entalpic_fingerprint 5c543629e7d8b182c572c64ae56fbdde_1_In6N2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.33002095 | |
| _cell_length_b 6.75372419 | |
| _cell_length_c 20.28795608 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 89.62946792 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural In3N | |
| _chemical_formula_sum 'In6 N2' | |
| _cell_volume 456.26746429 | |
| _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 | |
| In In0 1 0.00948751 0.22347168 0.64254118 1.0 | |
| In In1 1 0.00074307 0.22485902 0.38198971 1.0 | |
| In In2 1 0.00082838 0.72445983 0.38196191 1.0 | |
| In In3 1 0.98735230 0.72365265 0.64260700 1.0 | |
| In In4 1 0.48972822 0.47455370 0.52212575 1.0 | |
| In In5 1 0.51097960 0.97461514 0.52196684 1.0 | |
| N N6 1 0.98897108 0.47472563 0.45349166 1.0 | |
| N N7 1 0.01190090 0.97453115 0.45331594 1.0 | |
| data_agm003150428 | |
| _entalpic_fingerprint d419d2ddd7e76f34bb58924c585caf35_2_Ti2Bi2Se4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 9.33885695 | |
| _cell_length_b 3.56112583 | |
| _cell_length_c 6.15417239 | |
| _cell_angle_alpha 89.99220404 | |
| _cell_angle_beta 76.58515525 | |
| _cell_angle_gamma 89.90347812 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural TiBiSe2 | |
| _chemical_formula_sum 'Ti2 Bi2 Se4' | |
| _cell_volume 199.08385423 | |
| _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 Ti6 1 0.12028217 0.78794823 0.49894863 1.0 | |
| Ti Ti7 1 0.12027422 0.28900620 0.99920665 1.0 | |
| Bi Bi0 1 0.62041921 0.85098696 0.99908762 1.0 | |
| Bi Bi1 1 0.62010116 0.22735106 0.49923649 1.0 | |
| Se Se2 1 0.94987572 0.79273071 0.89235657 1.0 | |
| Se Se3 1 0.29065777 0.28442884 0.60582444 1.0 | |
| Se Se4 1 0.94979503 0.28604895 0.39241550 1.0 | |
| Se Se5 1 0.29075100 0.79110228 0.10576485 1.0 | |
| data_agm001029692 | |
| _entalpic_fingerprint ceeac007b568b962a0859a475e5c8838_2_Mn2Cu2Te2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.95093817 | |
| _cell_length_b 3.51361279 | |
| _cell_length_c 8.48396854 | |
| _cell_angle_alpha 90.64010104 | |
| _cell_angle_beta 103.51776459 | |
| _cell_angle_gamma 89.99748334 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural MnCuTe | |
| _chemical_formula_sum 'Mn2 Cu2 Te2' | |
| _cell_volume 114.50481019 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Mn Mn2 1 0.45958982 0.28012975 0.41901875 1.0 | |
| Mn Mn3 1 0.54041018 0.71987025 0.58098125 1.0 | |
| Cu Cu4 1 0.05867649 0.22999221 0.61656463 1.0 | |
| Cu Cu5 1 0.94132351 0.77000779 0.38343537 1.0 | |
| Te Te0 1 0.33787558 0.73650988 0.17732684 1.0 | |
| Te Te1 1 0.66212442 0.26349012 0.82267316 1.0 | |
| data_agm2000082596 | |
| _entalpic_fingerprint e66c5005fb3fd7b93e4aa4f0ca5e0e3c_1_Rb2Fe2N2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.52332570 | |
| _cell_length_b 4.64048699 | |
| _cell_length_c 18.85163632 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00281620 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural RbFeN | |
| _chemical_formula_sum 'Rb2 Fe2 N2' | |
| _cell_volume 483.18480164 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Rb Rb2 1 0.98435735 0.72133104 0.62233955 1.0 | |
| Rb Rb3 1 0.98485046 0.22763873 0.41802644 1.0 | |
| Fe Fe0 1 0.48388981 0.22044645 0.56034153 1.0 | |
| Fe Fe1 1 0.48450741 0.72713033 0.48225704 1.0 | |
| N N4 1 0.48492082 0.36317012 0.45883246 1.0 | |
| N N5 1 0.48491295 0.09088683 0.45820298 1.0 | |
| data_agm002383274 | |
| _entalpic_fingerprint 81f4e6e253950a2cb061c2d4dac89986_2_Re2Sn2Pb2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.21862639 | |
| _cell_length_b 5.50046465 | |
| _cell_length_c 6.86993122 | |
| _cell_angle_alpha 77.30498074 | |
| _cell_angle_beta 107.82775113 | |
| _cell_angle_gamma 90.00543051 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ReSnPb | |
| _chemical_formula_sum 'Re2 Sn2 Pb2' | |
| _cell_volume 147.66001572 | |
| _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 | |
| Re Re2 1 0.22537631 0.10877308 0.44443969 1.0 | |
| Re Re3 1 0.78258126 0.88667339 0.55878671 1.0 | |
| Sn Sn4 1 0.56889233 0.19565791 0.13004260 1.0 | |
| Sn Sn5 1 0.43875996 0.79997443 0.87318911 1.0 | |
| Pb Pb0 1 0.85301474 0.35055327 0.70093347 1.0 | |
| Pb Pb1 1 0.15452240 0.64491391 0.30231142 1.0 | |
| data_agm001052149 | |
| _entalpic_fingerprint a34ab240739831cf19937e18f50376e5_1_Nb2W2Cl2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 2.96641790 | |
| _cell_length_b 3.29552734 | |
| _cell_length_c 14.38558739 | |
| _cell_angle_alpha 103.21888041 | |
| _cell_angle_beta 98.62739788 | |
| _cell_angle_gamma 56.24701749 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural NbWCl | |
| _chemical_formula_sum 'Nb2 W2 Cl2' | |
| _cell_volume 113.78341594 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Nb Nb2 1 0.61882365 0.84500365 0.45110281 1.0 | |
| Nb Nb3 1 0.54341708 0.91448904 0.98212431 1.0 | |
| W W0 1 0.58883970 0.54992834 0.14027520 1.0 | |
| W W1 1 0.61340407 0.19006201 0.29296854 1.0 | |
| Cl Cl4 1 0.94535050 0.31125617 0.58139689 1.0 | |
| Cl Cl5 1 0.82797900 0.14171079 0.85183425 1.0 | |
| data_agm1000005046 | |
| _entalpic_fingerprint 33cf230297b8651257869b9a89d5b141_1_V3N3 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 18.17659326 | |
| _cell_length_b 18.17659326 | |
| _cell_length_c 2.81356482 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 120.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural VN | |
| _chemical_formula_sum 'V3 N3' | |
| _cell_volume 805.03087106 | |
| _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 | |
| V V3 1 0.48757524 0.49270604 0.83289989 1.0 | |
| V V4 1 0.62003352 0.51003005 0.33269719 1.0 | |
| V V5 1 0.55379685 0.39575817 0.83278908 1.0 | |
| N N0 1 0.40898089 0.61046703 0.83454106 1.0 | |
| N N1 1 0.43707846 0.56675946 0.83419756 1.0 | |
| N N2 1 0.49253503 0.42427926 0.33287522 1.0 | |
| data_agm003061154 | |
| _entalpic_fingerprint 5a7e1ea488961d34fb1cff79c9c66c21_2_Ga2Cu2Ge2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.15402331 | |
| _cell_length_b 7.19043171 | |
| _cell_length_c 4.15293507 | |
| _cell_angle_alpha 105.99621289 | |
| _cell_angle_beta 60.39012303 | |
| _cell_angle_gamma 106.06336972 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural GaCuGe | |
| _chemical_formula_sum 'Ga2 Cu2 Ge2' | |
| _cell_volume 102.19373141 | |
| _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 | |
| Ga Ga2 1 0.18916404 0.02872939 0.47241936 1.0 | |
| Ga Ga3 1 0.93397526 0.26329455 0.21751053 1.0 | |
| Cu Cu4 1 0.80958901 0.89167823 0.09339913 1.0 | |
| Cu Cu5 1 0.31356855 0.40061478 0.59628254 1.0 | |
| Ge Ge0 1 0.68560733 0.51492995 0.96745044 1.0 | |
| Ge Ge1 1 0.43749666 0.77706750 0.72233779 1.0 | |
| data_oqmd-3548282 | |
| _entalpic_fingerprint | |
| 583845e0f1aac8b99051f7b1e6d784db_2_Rb4Rh4Se4O4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.39615370 | |
| _cell_length_b 8.10464895 | |
| _cell_length_c 8.27394287 | |
| _cell_angle_alpha 90.08526805 | |
| _cell_angle_beta 95.94769425 | |
| _cell_angle_gamma 89.92016249 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural RbRhSeO | |
| _chemical_formula_sum 'Rb4 Rh4 Se4 O4' | |
| _cell_volume 359.90348846 | |
| _cell_formula_units_Z 4 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Rb Rb4 1 0.78902525 0.34180381 0.01909684 1.0 | |
| Rb Rb5 1 0.21096869 0.84208003 0.48117867 1.0 | |
| Rb Rb6 1 0.78818435 0.15765100 0.51882808 1.0 | |
| Rb Rb7 1 0.21178883 0.65785741 0.98093437 1.0 | |
| Rh Rh8 1 0.41058549 0.05825540 0.13842991 1.0 | |
| Rh Rh9 1 0.58872888 0.55795509 0.36128848 1.0 | |
| Rh Rh10 1 0.41148303 0.44228728 0.63839952 1.0 | |
| Rh Rh11 1 0.58937929 0.94197276 0.86189538 1.0 | |
| Se Se12 1 0.75656097 0.88890743 0.12954800 1.0 | |
| Se Se13 1 0.24302352 0.38904985 0.37079101 1.0 | |
| Se Se14 1 0.75664883 0.61118541 0.62897145 1.0 | |
| Se Se15 1 0.24377872 0.11113417 0.87067069 1.0 | |
| O O0 1 0.71741602 0.65662646 0.15770162 1.0 | |
| O O1 1 0.28298338 0.15690037 0.34247830 1.0 | |
| O O2 1 0.71690441 0.84305273 0.65792624 1.0 | |
| O O3 1 0.28253808 0.34327785 0.84186340 1.0 | |
| data_agm001000505 | |
| _entalpic_fingerprint 4e8d19dbae7ff980e4fa780abc1a30dc_2_Ge2Te2W2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.23806244 | |
| _cell_length_b 6.42013293 | |
| _cell_length_c 6.64460881 | |
| _cell_angle_alpha 88.67687082 | |
| _cell_angle_beta 104.06762484 | |
| _cell_angle_gamma 89.98700701 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural GeTeW | |
| _chemical_formula_sum 'Ge2 Te2 W2' | |
| _cell_volume 133.95254413 | |
| _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 | |
| Ge Ge2 1 0.90729748 0.05600224 0.81489664 1.0 | |
| Ge Ge3 1 0.09270252 0.94399776 0.18510336 1.0 | |
| Te Te0 1 0.36330013 0.57234893 0.72739415 1.0 | |
| Te Te1 1 0.63669987 0.42765107 0.27260585 1.0 | |
| W W4 1 0.73493790 0.82092633 0.47030378 1.0 | |
| W W5 1 0.26506210 0.17907367 0.52969622 1.0 | |
| data_agm001008066 | |
| _entalpic_fingerprint c12754daa6086334c30fbc63c85fbcfd_2_Tc2Cu2O2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 2.88044442 | |
| _cell_length_b 2.87310408 | |
| _cell_length_c 12.92788811 | |
| _cell_angle_alpha 116.67363551 | |
| _cell_angle_beta 129.36524209 | |
| _cell_angle_gamma 79.82326427 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural CuTcO | |
| _chemical_formula_sum 'Cu2 Tc2 O2' | |
| _cell_volume 73.00289702 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Cu Cu2 1 0.49926715 0.80535992 0.19488932 1.0 | |
| Cu Cu3 1 0.50073285 0.19464008 0.80511068 1.0 | |
| Tc Tc0 1 0.50649737 0.41122979 0.59384158 1.0 | |
| Tc Tc1 1 0.49350263 0.58877021 0.40615842 1.0 | |
| O O4 1 0.68390524 0.81662964 0.00015194 1.0 | |
| O O5 1 0.31609476 0.18337036 0.99984806 1.0 | |
| data_agm003032902 | |
| _entalpic_fingerprint 38000d98744b4b2bbf09766b39396a58_1_Al2Ga2Hg2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 6.10624334 | |
| _cell_length_b 3.12000009 | |
| _cell_length_c 6.52118917 | |
| _cell_angle_alpha 89.99135285 | |
| _cell_angle_beta 90.04322571 | |
| _cell_angle_gamma 89.99661520 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural AlGaHg | |
| _chemical_formula_sum 'Al2 Ga2 Hg2' | |
| _cell_volume 124.23826656 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Al Al4 1 0.85345110 0.48091724 0.70515743 1.0 | |
| Al Al5 1 0.35348901 0.48091635 0.70490006 1.0 | |
| Ga Ga2 1 0.60356286 0.98098498 0.96581000 1.0 | |
| Ga Ga3 1 0.10301793 0.98117372 0.44430803 1.0 | |
| Hg Hg0 1 0.60331371 0.48042456 0.33968000 1.0 | |
| Hg Hg1 1 0.10393284 0.47932827 0.07037165 1.0 | |
| data_agm003066519 | |
| _entalpic_fingerprint 191ffb605381bd04d7d1aeda0c83b515_2_Ba2Y2Ga2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.14933194 | |
| _cell_length_b 12.35347830 | |
| _cell_length_c 4.30870560 | |
| _cell_angle_alpha 79.94495882 | |
| _cell_angle_beta 90.00087973 | |
| _cell_angle_gamma 89.98991936 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural BaYGa | |
| _chemical_formula_sum 'Ba2 Y2 Ga2' | |
| _cell_volume 217.46628607 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Ba Ba2 1 0.16954180 0.93067844 0.47387635 1.0 | |
| Ba Ba3 1 0.66878294 0.64356685 0.11780150 1.0 | |
| Y Y0 1 0.16899554 0.40850857 0.73546493 1.0 | |
| Y Y1 1 0.66920178 0.16572972 0.85638801 1.0 | |
| Ga Ga4 1 0.66897538 0.35813530 0.26064598 1.0 | |
| Ga Ga5 1 0.16905707 0.21613102 0.33136183 1.0 | |
| data_agm001005569 | |
| _entalpic_fingerprint 982cd90873634b91793c5bab7c303f6e_2_Ti2Nb2I2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.34348708 | |
| _cell_length_b 4.76948210 | |
| _cell_length_c 8.09695773 | |
| _cell_angle_alpha 90.01723382 | |
| _cell_angle_beta 90.00634229 | |
| _cell_angle_gamma 89.97825964 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural TiNbI | |
| _chemical_formula_sum 'Ti2 Nb2 I2' | |
| _cell_volume 129.11975432 | |
| _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 Ti2 1 0.75018468 0.75001395 0.53650816 1.0 | |
| Ti Ti3 1 0.24981532 0.24998605 0.46349184 1.0 | |
| Nb Nb0 1 0.24919947 0.75075969 0.26150408 1.0 | |
| Nb Nb1 1 0.75080053 0.24924031 0.73849592 1.0 | |
| I I4 1 0.25052531 0.74952250 0.84553917 1.0 | |
| I I5 1 0.74947469 0.25047750 0.15446083 1.0 | |
| data_agm003149720 | |
| _entalpic_fingerprint b60de84aaed960ff5c77b060e59bc8a3_2_Ti2Tl2Au2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 6.68419577 | |
| _cell_length_b 3.16847297 | |
| _cell_length_c 6.02571898 | |
| _cell_angle_alpha 90.00053095 | |
| _cell_angle_beta 89.94378700 | |
| _cell_angle_gamma 76.30863941 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural TiTlAu | |
| _chemical_formula_sum 'Ti2 Tl2 Au2' | |
| _cell_volume 123.99053681 | |
| _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 Ti4 1 0.87565955 0.44581804 0.85781132 1.0 | |
| Ti Ti5 1 0.87566431 0.44581681 0.35781789 1.0 | |
| Tl Tl0 1 0.22252975 0.77186393 0.10748201 1.0 | |
| Tl Tl1 1 0.52881593 0.11966936 0.60815806 1.0 | |
| Au Au2 1 0.61625564 0.07544144 0.10810053 1.0 | |
| Au Au3 1 0.13507902 0.81621483 0.60754646 1.0 | |
| data_agm004356314 | |
| _entalpic_fingerprint 8c260738dde8cf4ab1a5d2c28464b4a8_8_Zr1Si2P1 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.41620866 | |
| _cell_length_b 5.41620866 | |
| _cell_length_c 3.80815654 | |
| _cell_angle_alpha 89.94590971 | |
| _cell_angle_beta 89.94590972 | |
| _cell_angle_gamma 38.29988389 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ZrSi2P | |
| _chemical_formula_sum 'Zr1 Si2 P1' | |
| _cell_volume 69.23745802 | |
| _cell_formula_units_Z 1 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Zr Zr3 1 0.54475074 0.54475074 0.37495982 1.0 | |
| Si Si1 1 0.96384089 0.96384089 0.87513965 1.0 | |
| Si Si2 1 0.73873799 0.73873799 0.87426388 1.0 | |
| P P0 1 0.25267039 0.25267039 0.37563664 1.0 | |
| data_agm2000083101 | |
| _entalpic_fingerprint 269a2dca4668166826837f6c263cb26e_7_Mn2In2P2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.73862028 | |
| _cell_length_b 7.24987054 | |
| _cell_length_c 17.29465296 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural MnInP | |
| _chemical_formula_sum 'Mn2 In2 P2' | |
| _cell_volume 468.76314647 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Mn Mn2 1 0.48769000 0.05741481 0.56810995 1.0 | |
| Mn Mn3 1 0.51231000 0.55741481 0.56810995 1.0 | |
| In In4 1 0.99930000 0.30743285 0.49646000 1.0 | |
| In In5 1 0.00070000 0.80743285 0.49646000 1.0 | |
| P P0 1 0.57228000 0.55805120 0.43543004 1.0 | |
| P P1 1 0.42772000 0.05805120 0.43543004 1.0 | |
| data_agm003071263 | |
| _entalpic_fingerprint f8866ac15ab8c22d9b15f0864dd78dc1_11_Hf6Cd2H2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.97582471 | |
| _cell_length_b 9.56751446 | |
| _cell_length_c 3.27695388 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 74.04606757 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Hf3CdH | |
| _chemical_formula_sum 'Hf6 Cd2 H2' | |
| _cell_volume 180.13948583 | |
| _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 Hf2 1 0.75702005 0.47253018 0.87144593 1.0 | |
| Hf Hf3 1 0.24297995 0.52746982 0.12855407 1.0 | |
| Hf Hf4 1 0.75702005 0.02746982 0.87144593 1.0 | |
| Hf Hf5 1 0.24297995 0.97253018 0.12855407 1.0 | |
| Hf Hf6 1 0.44578945 0.25000000 0.52665756 1.0 | |
| Hf Hf7 1 0.55421055 0.75000000 0.47334244 1.0 | |
| Cd Cd8 1 0.00648952 0.25000000 0.24647539 1.0 | |
| Cd Cd9 1 0.99351048 0.75000000 0.75352461 1.0 | |
| H H0 1 0.65685321 0.25000000 0.92105457 1.0 | |
| H H1 1 0.34314679 0.75000000 0.07894543 1.0 | |
| data_agm003078260 | |
| _entalpic_fingerprint 9ebb6dfcb67118e7d8383886e98f068e_9_Mn2H2S4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 12.67906558 | |
| _cell_length_b 6.69715108 | |
| _cell_length_c 6.69715108 | |
| _cell_angle_alpha 70.31943359 | |
| _cell_angle_beta 123.31089399 | |
| _cell_angle_gamma 56.68910601 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural MnHS2 | |
| _chemical_formula_sum 'Mn2 H2 S4' | |
| _cell_volume 161.08512219 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Mn Mn6 1 0.32283460 0.11298388 0.38692315 1.0 | |
| Mn Mn7 1 0.82283460 0.11307685 0.38701612 1.0 | |
| H H0 1 0.01550612 0.12744098 0.28813907 1.0 | |
| H H1 1 0.51550612 0.21186093 0.37255902 1.0 | |
| S S2 1 0.36852022 0.92421772 0.78854581 1.0 | |
| S S3 1 0.86852022 0.71145419 0.57578228 1.0 | |
| S S4 1 0.31043905 0.48115461 0.23128915 1.0 | |
| S S5 1 0.81043905 0.26871085 0.01884539 1.0 | |
| data_agm2000085706 | |
| _entalpic_fingerprint c622b41ec57b96b9557839a5e90453ce_8_Zr2Tl6Br2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 8.50180855 | |
| _cell_length_b 6.08247423 | |
| _cell_length_c 18.29349858 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 89.99999787 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ZrTl3Br | |
| _chemical_formula_sum 'Zr2 Tl6 Br2' | |
| _cell_volume 945.99397324 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Zr Zr8 1 0.00000001 0.93825510 0.54248212 1.0 | |
| Zr Zr9 1 0.50000001 0.43825493 0.54248236 1.0 | |
| Tl Tl0 1 0.83220343 0.43773369 0.57806669 1.0 | |
| Tl Tl1 1 0.16779659 0.43773367 0.57806669 1.0 | |
| Tl Tl2 1 0.33220338 0.93773364 0.57806658 1.0 | |
| Tl Tl3 1 0.66779663 0.93773363 0.57806657 1.0 | |
| Tl Tl4 1 0.00000003 0.43880437 0.40335399 1.0 | |
| Tl Tl5 1 0.50000003 0.93879844 0.40335430 1.0 | |
| Br Br6 1 0.99999999 0.93885915 0.39803058 1.0 | |
| Br Br7 1 0.50000000 0.43885629 0.39803013 1.0 | |
| data_agm001020790 | |
| _entalpic_fingerprint 969d746cf1b3e5e54e6b943b88737e18_11_Mn4Cd4Rh4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.45854560 | |
| _cell_length_b 6.47852248 | |
| _cell_length_c 6.90884859 | |
| _cell_angle_alpha 76.36890241 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural MnCdRh | |
| _chemical_formula_sum 'Mn4 Cd4 Rh4' | |
| _cell_volume 193.93964844 | |
| _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 | |
| Mn Mn8 1 0.25000447 0.53519136 0.35989720 1.0 | |
| Mn Mn9 1 0.75000447 0.96480864 0.64010280 1.0 | |
| Mn Mn10 1 0.74999553 0.46480864 0.64010280 1.0 | |
| Mn Mn11 1 0.24999553 0.03519136 0.35989720 1.0 | |
| Cd Cd4 1 0.25000160 0.87064452 0.01720331 1.0 | |
| Cd Cd5 1 0.75000160 0.62935548 0.98279669 1.0 | |
| Cd Cd6 1 0.74999840 0.12935548 0.98279669 1.0 | |
| Cd Cd7 1 0.24999840 0.37064452 0.01720331 1.0 | |
| Rh Rh0 1 0.25001008 0.70919949 0.66235298 1.0 | |
| Rh Rh1 1 0.75001008 0.79080051 0.33764702 1.0 | |
| Rh Rh2 1 0.74998992 0.29080051 0.33764702 1.0 | |
| Rh Rh3 1 0.24998992 0.20919949 0.66235298 1.0 | |
| data_agm003125767 | |
| _entalpic_fingerprint ae0b8cb4dae5a79120e44d029318d68a_1_Tl2Ni2O4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 6.29381490 | |
| _cell_length_b 2.87174919 | |
| _cell_length_c 6.29433837 | |
| _cell_angle_alpha 90.03298302 | |
| _cell_angle_beta 90.00093224 | |
| _cell_angle_gamma 89.96238323 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural TlNiO2 | |
| _chemical_formula_sum 'Tl2 Ni2 O4' | |
| _cell_volume 113.76545126 | |
| _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 | |
| Tl Tl2 1 0.07525384 0.17799576 0.70767703 1.0 | |
| Tl Tl3 1 0.57540265 0.17832994 0.20804195 1.0 | |
| Ni Ni0 1 0.07551046 0.56064887 0.20753336 1.0 | |
| Ni Ni1 1 0.57519830 0.79553177 0.70816376 1.0 | |
| O O4 1 0.21445123 0.05983679 0.34639046 1.0 | |
| O O5 1 0.43647262 0.29670225 0.84727831 1.0 | |
| O O6 1 0.93631576 0.05989209 0.06888258 1.0 | |
| O O7 1 0.71377624 0.29594053 0.56895995 1.0 | |
| data_agm002289753 | |
| _entalpic_fingerprint 3d145f15e3163d38e6ee144541fe6380_1_Ba1Mn1Tl3 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.92099318 | |
| _cell_length_b 4.92106148 | |
| _cell_length_c 7.26543303 | |
| _cell_angle_alpha 109.79557052 | |
| _cell_angle_beta 109.83578930 | |
| _cell_angle_gamma 90.09893479 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural BaMnTl3 | |
| _chemical_formula_sum 'Ba1 Mn1 Tl3' | |
| _cell_volume 154.36609386 | |
| _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 | |
| Ba Ba4 1 0.00006237 0.99997767 0.99999837 1.0 | |
| Mn Mn3 1 0.25040685 0.75041678 0.50003565 1.0 | |
| Tl Tl0 1 0.38127648 0.38219614 0.76295238 1.0 | |
| Tl Tl1 1 0.61886026 0.61795427 0.23704014 1.0 | |
| Tl Tl2 1 0.74928504 0.24959814 0.49998646 1.0 | |
| data_agm003131914 | |
| _entalpic_fingerprint ec3aaaed53f90161a173a164550a7fe8_1_Ba2Ag2P2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.52839873 | |
| _cell_length_b 4.52844898 | |
| _cell_length_c 8.42617898 | |
| _cell_angle_alpha 105.57024337 | |
| _cell_angle_beta 74.41804806 | |
| _cell_angle_gamma 90.00196814 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural BaAgP | |
| _chemical_formula_sum 'Ba2 Ag2 P2' | |
| _cell_volume 159.84948523 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Ba Ba2 1 0.88618597 0.14723565 0.45634659 1.0 | |
| Ba Ba3 1 0.13608614 0.39680173 0.95635055 1.0 | |
| Ag Ag4 1 0.30187303 0.73134198 0.62528542 1.0 | |
| Ag Ag5 1 0.55161085 0.98064019 0.12527789 1.0 | |
| P P0 1 0.46881919 0.56347770 0.29031282 1.0 | |
| P P1 1 0.71930900 0.81473853 0.79030989 1.0 | |
| data_agm003055206 | |
| _entalpic_fingerprint 194470099647f5affbae1a1783a42ba5_4_Ca2Ni2Te2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.39739148 | |
| _cell_length_b 6.77695615 | |
| _cell_length_c 4.39789829 | |
| _cell_angle_alpha 90.02276059 | |
| _cell_angle_beta 90.00523593 | |
| _cell_angle_gamma 89.99746726 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural CaNiTe | |
| _chemical_formula_sum 'Ca2 Ni2 Te2' | |
| _cell_volume 131.06144470 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Ca Ca2 1 0.10326695 0.61144031 0.69181872 1.0 | |
| Ca Ca3 1 0.60326352 0.21082024 0.19194997 1.0 | |
| Ni Ni0 1 0.60395684 0.91130592 0.69210339 1.0 | |
| Ni Ni1 1 0.10365761 0.91130181 0.19097656 1.0 | |
| Te Te4 1 0.60323548 0.69108862 0.19205748 1.0 | |
| Te Te5 1 0.10335548 0.13115340 0.69166806 1.0 | |
| data_oqmd-7988274 | |
| _entalpic_fingerprint | |
| 922ead0e80e81b003962daa206865113_6_Sr4Li2H12Ir2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.44805852 | |
| _cell_length_b 5.44887621 | |
| _cell_length_c 7.64873277 | |
| _cell_angle_alpha 90.00341737 | |
| _cell_angle_beta 90.00035320 | |
| _cell_angle_gamma 90.01659790 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Sr2LiH6Ir | |
| _chemical_formula_sum 'Sr4 Li2 H12 Ir2' | |
| _cell_volume 227.05871425 | |
| _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 Sr16 1 0.94998065 0.55012705 0.25000089 1.0 | |
| Sr Sr17 1 0.45000628 0.04990645 0.25001919 1.0 | |
| Sr Sr18 1 0.95000699 0.55008632 0.74997652 1.0 | |
| Sr Sr19 1 0.45001244 0.04987307 0.74999483 1.0 | |
| Li Li14 1 0.45001500 0.54993177 0.00000000 1.0 | |
| Li Li15 1 0.94998660 0.05007053 0.49999917 1.0 | |
| H H0 1 0.17972688 0.81885697 0.00015297 1.0 | |
| H H1 1 0.18149435 0.27991463 0.00023141 1.0 | |
| H H2 1 0.94961353 0.05018564 0.23090622 1.0 | |
| H H3 1 0.45030920 0.55000018 0.26908640 1.0 | |
| H H4 1 0.21774913 0.32083461 0.49972853 1.0 | |
| H H5 1 0.22100309 0.78188935 0.49993510 1.0 | |
| H H6 1 0.67889780 0.31762847 0.50006323 1.0 | |
| H H7 1 0.68219216 0.77872542 0.50027111 1.0 | |
| H H8 1 0.44965045 0.54958371 0.73091193 1.0 | |
| H H9 1 0.95042583 0.05023621 0.76909603 1.0 | |
| H H10 1 0.71856099 0.82053549 0.99977215 1.0 | |
| H H11 1 0.72036335 0.28162251 0.99984929 1.0 | |
| Ir Ir12 1 0.95003556 0.05026358 0.00000000 1.0 | |
| Ir Ir13 1 0.44996420 0.54973138 0.49999786 1.0 | |
| data_oqmd-9546250 | |
| _entalpic_fingerprint 064edf4eb3f4edfd868d05200198e1d4_5_Li2Zn1Pd1 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.28103496 | |
| _cell_length_b 4.28307116 | |
| _cell_length_c 4.28628053 | |
| _cell_angle_alpha 119.51520958 | |
| _cell_angle_beta 119.50029699 | |
| _cell_angle_gamma 90.77600049 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Li2ZnPd | |
| _chemical_formula_sum 'Li2 Zn1 Pd1' | |
| _cell_volume 56.01940824 | |
| _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 0.93729965 0.81233040 0.12463329 1.0 | |
| Li Li1 1 0.68803633 0.06302802 0.62606292 1.0 | |
| Zn Zn3 1 0.43758673 0.31256530 0.12515040 1.0 | |
| Pd Pd2 1 0.18707364 0.56207925 0.62415485 1.0 | |
| data_agm002245453 | |
| _entalpic_fingerprint 56c9faa6e7463a56d8084ff50daa0564_15_V4Ga4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.51046241 | |
| _cell_length_b 3.51042241 | |
| _cell_length_c 9.89064155 | |
| _cell_angle_alpha 100.20009079 | |
| _cell_angle_beta 100.20016865 | |
| _cell_angle_gamma 89.99182292 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural VGa | |
| _chemical_formula_sum 'V4 Ga4' | |
| _cell_volume 118.00081514 | |
| _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 V4 1 0.32617419 0.57573816 0.15267933 1.0 | |
| V V5 1 0.07574026 0.82617673 0.65268315 1.0 | |
| V V6 1 0.67382581 0.42426184 0.84732067 1.0 | |
| V V7 1 0.92425974 0.17382327 0.34731685 1.0 | |
| Ga Ga0 1 0.45672792 0.70610931 0.41194159 1.0 | |
| Ga Ga1 1 0.20611090 0.95672952 0.91194409 1.0 | |
| Ga Ga2 1 0.54327208 0.29389069 0.58805841 1.0 | |
| Ga Ga3 1 0.79388910 0.04327048 0.08805591 1.0 | |
| data_agm2000084462 | |
| _entalpic_fingerprint 37d873b330d209897452101123f278d5_8_Cd4As2I2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 6.55032227 | |
| _cell_length_b 6.54593146 | |
| _cell_length_c 18.52857579 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 89.99999711 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Cd2AsI | |
| _chemical_formula_sum 'Cd4 As2 I2' | |
| _cell_volume 794.46754307 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Cd Cd4 1 0.75005329 0.40471893 0.48873437 1.0 | |
| Cd Cd5 1 0.24994671 0.40471889 0.48873437 1.0 | |
| Cd Cd6 1 0.25005329 0.90471894 0.48873437 1.0 | |
| Cd Cd7 1 0.74994671 0.90471890 0.48873437 1.0 | |
| As As2 1 0.00000000 0.15456567 0.41604580 1.0 | |
| As As3 1 0.50000000 0.65456567 0.41604579 1.0 | |
| I I0 1 0.00000024 0.65383912 0.60648546 1.0 | |
| I I1 1 0.49999976 0.15383900 0.60648546 1.0 | |
| data_agm2000007244 | |
| _entalpic_fingerprint bb203de540a4150d54fba94588f6a3ab_10_Rb2Tl2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 7.32781055 | |
| _cell_length_b 7.32982055 | |
| _cell_length_c 17.89616158 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural RbTl | |
| _chemical_formula_sum 'Rb2 Tl2' | |
| _cell_volume 961.23033334 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Rb Rb2 1 0.65584500 0.83538071 0.50000000 1.0 | |
| Rb Rb3 1 0.15539969 0.33538071 0.50000000 1.0 | |
| Tl Tl0 1 0.15574765 0.83501405 0.58091572 1.0 | |
| Tl Tl1 1 0.15574765 0.83574737 0.41908428 1.0 | |
| data_agm001062144 | |
| _entalpic_fingerprint 0add749d5f73a9503a35be597c8657de_12_V2In2Fe2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.94827400 | |
| _cell_length_b 3.94827400 | |
| _cell_length_c 6.16341603 | |
| _cell_angle_alpha 89.95223753 | |
| _cell_angle_beta 89.95223750 | |
| _cell_angle_gamma 89.99768671 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural VInFe | |
| _chemical_formula_sum 'V2 In2 Fe2' | |
| _cell_volume 96.08060948 | |
| _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 | |
| V V2 1 0.75028264 0.75028264 0.79356812 1.0 | |
| V V3 1 0.24971736 0.24971736 0.20643188 1.0 | |
| In In0 1 0.74955173 0.74955173 0.32944374 1.0 | |
| In In1 1 0.25044827 0.25044827 0.67055626 1.0 | |
| Fe Fe4 1 0.25002566 0.74997434 0.00000000 1.0 | |
| Fe Fe5 1 0.74997434 0.25002566 0.00000000 1.0 | |
| data_agm1000015639 | |
| _entalpic_fingerprint fccd836a65c65aae0d0a5999882f95e9_1_In3F3 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 17.26358985 | |
| _cell_length_b 17.26358985 | |
| _cell_length_c 3.43791365 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 119.99999999 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural InF | |
| _chemical_formula_sum 'In3 F3' | |
| _cell_volume 887.33541439 | |
| _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 | |
| In In3 1 0.64776928 0.60197329 0.50028475 1.0 | |
| In In4 1 0.39802973 0.54585718 0.83252137 1.0 | |
| In In5 1 0.45413638 0.35210953 0.16668128 1.0 | |
| F F0 1 0.58420401 0.48628109 0.04927967 1.0 | |
| F F1 1 0.51368093 0.59801950 0.38092473 1.0 | |
| F F2 1 0.40217967 0.41575943 0.71479920 1.0 | |
| data_agm1000018597 | |
| _entalpic_fingerprint 770e6e1257f234bac125045a150ef579_1_V6Se6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 18.60619374 | |
| _cell_length_b 18.60619373 | |
| _cell_length_c 3.01199685 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 120.00000001 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural VSe | |
| _chemical_formula_sum 'V6 Se6' | |
| _cell_volume 903.02593269 | |
| _cell_formula_units_Z 6 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| V V6 1 0.66009390 0.60745621 0.74621516 1.0 | |
| V V7 1 0.39257545 0.55266794 0.41417388 1.0 | |
| V V8 1 0.44731673 0.33988317 0.08101366 1.0 | |
| V V9 1 0.41691778 0.44431367 0.74803220 1.0 | |
| V V10 1 0.55568982 0.47258648 0.41436886 1.0 | |
| V V11 1 0.52740707 0.58307509 0.08104517 1.0 | |
| Se Se0 1 0.66403398 0.71386770 0.24439431 1.0 | |
| Se Se1 1 0.28617843 0.45016369 0.91270137 1.0 | |
| Se Se2 1 0.54983683 0.33601623 0.57960190 1.0 | |
| Se Se3 1 0.32728103 0.29066175 0.58126440 1.0 | |
| Se Se4 1 0.70928670 0.53660492 0.24608297 1.0 | |
| Se Se5 1 0.46338227 0.67270314 0.91433812 1.0 | |
| data_agm1000015795 | |
| _entalpic_fingerprint 821fd5bea1129879a6519927a67e89a7_1_Li3Cl3 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 16.96597462 | |
| _cell_length_b 16.96597462 | |
| _cell_length_c 3.85292232 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 120.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural LiCl | |
| _chemical_formula_sum 'Li3 Cl3' | |
| _cell_volume 960.45829311 | |
| _cell_formula_units_Z 3 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Li Li3 1 0.59688163 0.50767688 0.61652633 1.0 | |
| Li Li4 1 0.49241354 0.58892720 0.95027499 1.0 | |
| Li Li5 1 0.41066957 0.40322476 0.28320698 1.0 | |
| Cl Cl0 1 0.62951462 0.59386171 0.10911013 1.0 | |
| Cl Cl1 1 0.40612217 0.53556656 0.44271666 1.0 | |
| Cl Cl2 1 0.46439846 0.37074289 0.77553592 1.0 | |
| data_agm1000018753 | |
| _entalpic_fingerprint 5ba6214182f39ee400ddbb9cc1734354_1_Sc6P6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 17.58711998 | |
| _cell_length_b 17.58711998 | |
| _cell_length_c 7.35712706 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 120.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ScP | |
| _chemical_formula_sum 'Sc6 P6' | |
| _cell_volume 1970.73550498 | |
| _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 | |
| Sc Sc6 1 0.57753735 0.53261317 0.06970474 1.0 | |
| Sc Sc7 1 0.46719874 0.54475054 0.73662631 1.0 | |
| Sc Sc8 1 0.45513509 0.42252824 0.40310672 1.0 | |
| Sc Sc9 1 0.38742927 0.35076351 0.85249168 1.0 | |
| Sc Sc10 1 0.64912353 0.53673549 0.51910307 1.0 | |
| Sc Sc11 1 0.46355037 0.61269740 0.18532746 1.0 | |
| P P0 1 0.57027778 0.66893529 0.94414777 1.0 | |
| P P1 1 0.33097629 0.40090857 0.61115308 1.0 | |
| P P2 1 0.59896068 0.43002505 0.27793979 1.0 | |
| P P3 1 0.55648929 0.60039269 0.42291661 1.0 | |
| P P4 1 0.39963011 0.45632868 0.08933764 1.0 | |
| P P5 1 0.54369151 0.44332137 0.75603113 1.0 | |
| data_agm1000016654 | |
| _entalpic_fingerprint 6fd851ac8413e9d966fd3a4994972271_1_V6As6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 18.77724096 | |
| _cell_length_b 18.77724096 | |
| _cell_length_c 2.63786740 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 120.00000001 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural VAs | |
| _chemical_formula_sum 'V6 As6' | |
| _cell_volume 805.46588557 | |
| _cell_formula_units_Z 6 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| V V6 1 0.57433568 0.58493062 0.66347513 1.0 | |
| V V7 1 0.41505954 0.48938642 0.99770306 1.0 | |
| V V8 1 0.51056061 0.42571480 0.33062703 1.0 | |
| V V9 1 0.36436851 0.34508516 0.16442011 1.0 | |
| V V10 1 0.65489329 0.51931369 0.49615977 1.0 | |
| V V11 1 0.48073716 0.63559238 0.83136601 1.0 | |
| As As0 1 0.61189972 0.73218997 0.27267286 1.0 | |
| As As1 1 0.26777189 0.37962396 0.60663105 1.0 | |
| As As2 1 0.62019601 0.38810645 0.93770280 1.0 | |
| As As3 1 0.42813557 0.27292936 0.72340683 1.0 | |
| As As4 1 0.72721255 0.65518225 0.05426013 1.0 | |
| As As5 1 0.34482946 0.57194492 0.38994423 1.0 | |
| data_agm1000015858 | |
| _entalpic_fingerprint 9b37fbba56c64b928b0261e9470f48af_1_V3Te3 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 17.77413754 | |
| _cell_length_b 17.77413754 | |
| _cell_length_c 3.25044192 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 120.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural VTe | |
| _chemical_formula_sum 'V3 Te3' | |
| _cell_volume 889.30373237 | |
| _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 | |
| V V3 1 0.56826995 0.56129855 0.60573964 1.0 | |
| V V4 1 0.43860016 0.50689738 0.93941658 1.0 | |
| V V5 1 0.49307579 0.43166397 0.27132264 1.0 | |
| Te Te0 1 0.66312068 0.51519902 0.09118841 1.0 | |
| Te Te1 1 0.48491566 0.64793472 0.42469826 1.0 | |
| Te Te2 1 0.35201776 0.33700636 0.75643446 1.0 | |
| data_oqmd-6460130 | |
| _entalpic_fingerprint 4ad4947a41a4756cd368f812e3e7703a_1_Zr1Cd1As3 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 2.87914328 | |
| _cell_length_b 6.91528941 | |
| _cell_length_c 6.91604589 | |
| _cell_angle_alpha 60.01807881 | |
| _cell_angle_beta 89.89321299 | |
| _cell_angle_gamma 89.81312996 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ZrCdAs3 | |
| _chemical_formula_sum 'Zr1 Cd1 As3' | |
| _cell_volume 119.27210910 | |
| _cell_formula_units_Z 1 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Zr Zr4 1 0.30014065 0.66636159 0.66666667 1.0 | |
| Cd Cd3 1 0.76153261 0.00037743 0.00000000 1.0 | |
| As As0 1 0.79986581 0.36414743 0.05110038 1.0 | |
| As As1 1 0.80056156 0.58534121 0.36359026 1.0 | |
| As As2 1 0.79771181 0.05037416 0.58551100 1.0 | |
| data_agm002302713 | |
| _entalpic_fingerprint 68df0ab3351de7f42b79b0ee09bd3b85_2_Al2Pb2O6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.25780086 | |
| _cell_length_b 5.25610282 | |
| _cell_length_c 6.11474860 | |
| _cell_angle_alpha 64.62971378 | |
| _cell_angle_beta 64.52775196 | |
| _cell_angle_gamma 60.03249712 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural AlPbO3 | |
| _chemical_formula_sum 'Al2 Pb2 O6' | |
| _cell_volume 127.13592133 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Al Al2 1 0.33788456 0.33828183 0.98585960 1.0 | |
| Al Al3 1 0.66211544 0.66171817 0.01414040 1.0 | |
| Pb Pb0 1 0.12487128 0.12375542 0.62681286 1.0 | |
| Pb Pb1 1 0.87512872 0.87624458 0.37318714 1.0 | |
| O O4 1 0.45416858 0.68347965 0.80476158 1.0 | |
| O O5 1 0.68394123 0.05727634 0.80518858 1.0 | |
| O O6 1 0.94197231 0.54690553 0.19513183 1.0 | |
| O O7 1 0.05802769 0.45309447 0.80486817 1.0 | |
| O O8 1 0.31605877 0.94272366 0.19481142 1.0 | |
| O O9 1 0.54583142 0.31652035 0.19523842 1.0 | |
| data_oqmd-2027563 | |
| _entalpic_fingerprint | |
| f5998a443fce1a45fe96d88f98de7fad_1_Li3Mn3Fe3F18 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 8.47187520 | |
| _cell_length_b 8.46851574 | |
| _cell_length_c 4.51048076 | |
| _cell_angle_alpha 90.00116266 | |
| _cell_angle_beta 89.94208626 | |
| _cell_angle_gamma 119.99318361 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural LiMnFeF6 | |
| _chemical_formula_sum 'Li3 Mn3 Fe3 F18' | |
| _cell_volume 280.26563587 | |
| _cell_formula_units_Z 3 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Li Li21 1 0.00000000 0.99989405 0.00000000 1.0 | |
| Li Li22 1 0.66680359 0.33337516 0.49662795 1.0 | |
| Li Li23 1 0.33342127 0.66677669 0.50340377 1.0 | |
| Mn Mn24 1 0.35348012 0.00000000 0.00017965 1.0 | |
| Mn Mn25 1 0.00000000 0.35351510 0.00022615 1.0 | |
| Mn Mn26 1 0.64627012 0.64645153 0.99957981 1.0 | |
| Fe Fe18 1 0.99981144 0.68836643 0.49974688 1.0 | |
| Fe Fe19 1 0.68823844 0.00000000 0.50000455 1.0 | |
| Fe Fe20 1 0.31153763 0.31165203 0.50027623 1.0 | |
| F F0 1 0.21849454 0.10424696 0.23733963 1.0 | |
| F F1 1 0.89562872 0.11434587 0.23735489 1.0 | |
| F F2 1 0.88533120 0.78066624 0.23743706 1.0 | |
| F F3 1 0.88739826 0.46126567 0.26146200 1.0 | |
| F F4 1 0.57387034 0.11250139 0.26172349 1.0 | |
| F F5 1 0.53838429 0.42578207 0.26207117 1.0 | |
| F F6 1 0.55617347 0.77338770 0.26398306 1.0 | |
| F F7 1 0.21742637 0.44397475 0.26424219 1.0 | |
| F F8 1 0.22701819 0.78298915 0.26440134 1.0 | |
| F F9 1 0.77303545 0.55604683 0.73559480 1.0 | |
| F F10 1 0.78255117 0.22653668 0.73573034 1.0 | |
| F F11 1 0.44379899 0.21711561 0.73606423 1.0 | |
| F F12 1 0.46143731 0.88738984 0.73802447 1.0 | |
| F F13 1 0.11257864 0.57412356 0.73811168 1.0 | |
| F F14 1 0.42627577 0.53892684 0.73866089 1.0 | |
| F F15 1 0.78165579 0.88609005 0.76220865 1.0 | |
| F F16 1 0.10462580 0.21892865 0.76236714 1.0 | |
| F F17 1 0.11485855 0.89566105 0.76314174 1.0 | |
| data_agm1000018497 | |
| _entalpic_fingerprint f95ce73be3f22577434dfab373685663_1_Sc6N6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 16.90143167 | |
| _cell_length_b 16.90143168 | |
| _cell_length_c 6.72111719 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 120.00000001 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ScN | |
| _chemical_formula_sum 'Sc6 N6' | |
| _cell_volume 1662.71987359 | |
| _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 | |
| Sc Sc6 1 0.62855770 0.55069665 0.99618152 1.0 | |
| Sc Sc7 1 0.44962042 0.57803261 0.32957786 1.0 | |
| Sc Sc8 1 0.42188197 0.37141548 0.66294053 1.0 | |
| Sc Sc9 1 0.47052420 0.54953934 0.85685494 1.0 | |
| Sc Sc10 1 0.45057063 0.42110290 0.19026949 1.0 | |
| Sc Sc11 1 0.57886909 0.52924817 0.52403836 1.0 | |
| N N0 1 0.56455178 0.56719840 0.24106269 1.0 | |
| N N1 1 0.43265366 0.49710608 0.57399625 1.0 | |
| N N2 1 0.50292863 0.43565347 0.90716008 1.0 | |
| N N3 1 0.38666064 0.49798763 0.11066101 1.0 | |
| N N4 1 0.50189070 0.38845605 0.44402737 1.0 | |
| N N5 1 0.61129059 0.61356324 0.77731791 1.0 | |
| data_agm1000019154 | |
| _entalpic_fingerprint 5849682107a37b8e9ca2cb8cba626407_4_Tl6P6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 17.77785576 | |
| _cell_length_b 17.77785577 | |
| _cell_length_c 6.67306294 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 119.99999999 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural TlP | |
| _chemical_formula_sum 'Tl6 P6' | |
| _cell_volume 1826.47869016 | |
| _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 | |
| Tl Tl6 1 0.56735406 0.43293553 0.80373202 1.0 | |
| Tl Tl7 1 0.56725621 0.63446934 0.80341673 1.0 | |
| Tl Tl8 1 0.36570157 0.43277267 0.80368683 1.0 | |
| Tl Tl9 1 0.43252338 0.56694707 0.30349820 1.0 | |
| Tl Tl10 1 0.43285071 0.36554059 0.30365911 1.0 | |
| Tl Tl11 1 0.63429632 0.56730687 0.30352632 1.0 | |
| P P0 1 0.40984348 0.59011805 0.92892560 1.0 | |
| P P1 1 0.41001266 0.31968712 0.92905958 1.0 | |
| P P2 1 0.68041842 0.59031479 0.92913278 1.0 | |
| P P3 1 0.59029772 0.41002039 0.42911788 1.0 | |
| P P4 1 0.58987157 0.68030185 0.42881437 1.0 | |
| P P5 1 0.31957392 0.40958572 0.42926359 1.0 | |
| data_oqmd-9220158 | |
| _entalpic_fingerprint 51202a4ee7b55aab694bb9e1999440d7_15_Mn12P6N6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.22540410 | |
| _cell_length_b 5.22540410 | |
| _cell_length_c 11.14231020 | |
| _cell_angle_alpha 103.57486751 | |
| _cell_angle_beta 103.57486751 | |
| _cell_angle_gamma 60.01073542 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Mn2PN | |
| _chemical_formula_sum 'Mn12 P6 N6' | |
| _cell_volume 253.64361503 | |
| _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 | |
| Mn Mn0 1 0.70044034 0.86734389 0.10138711 1.0 | |
| Mn Mn1 1 0.03409771 0.20022824 0.10139178 1.0 | |
| Mn Mn2 1 0.36711128 0.53392681 0.10185237 1.0 | |
| Mn Mn3 1 0.46607261 0.63288814 0.39814721 1.0 | |
| Mn Mn4 1 0.79977228 0.96590281 0.39860781 1.0 | |
| Mn Mn5 1 0.13265553 0.29955907 0.39861247 1.0 | |
| Mn Mn6 1 0.86734426 0.70044071 0.60138763 1.0 | |
| Mn Mn7 1 0.20022861 0.03409808 0.60139229 1.0 | |
| Mn Mn8 1 0.53392718 0.36711165 0.60185289 1.0 | |
| Mn Mn9 1 0.63288851 0.46607297 0.89814773 1.0 | |
| Mn Mn10 1 0.96590207 0.79977154 0.89860833 1.0 | |
| Mn Mn11 1 0.29955944 0.13265589 0.89861299 1.0 | |
| P P18 1 0.75046456 0.58331609 0.24988371 1.0 | |
| P P19 1 0.08275247 0.91724725 0.25000026 1.0 | |
| P P20 1 0.41668332 0.24953486 0.25011587 1.0 | |
| P P21 1 0.58331646 0.75046493 0.74988423 1.0 | |
| P P22 1 0.91724731 0.08275253 0.74999985 1.0 | |
| P P23 1 0.24953523 0.41668369 0.75011639 1.0 | |
| N N12 1 0.66628115 0.16754133 0.00000000 1.0 | |
| N N13 1 0.00000000 0.49999899 0.00000000 1.0 | |
| N N14 1 0.33371821 0.83245803 0.00000000 1.0 | |
| N N15 1 0.16754138 0.66628121 0.49999959 1.0 | |
| N N16 1 0.49999905 0.00000000 0.49999959 1.0 | |
| N N17 1 0.83245840 0.33371858 0.50000052 1.0 | |
| data_agm003069276 | |
| _entalpic_fingerprint 35ace94ccf104f48c2e1c70bb8abfa40_4_Al2H2Pd6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.65032904 | |
| _cell_length_b 5.65366673 | |
| _cell_length_c 4.50763443 | |
| _cell_angle_alpha 89.99416107 | |
| _cell_angle_beta 90.00629587 | |
| _cell_angle_gamma 60.01263353 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural AlHPd3 | |
| _chemical_formula_sum 'Al2 H2 Pd6' | |
| _cell_volume 124.72069611 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Al Al2 1 0.06978469 0.23560940 0.07636619 1.0 | |
| Al Al3 1 0.73669147 0.90241715 0.57634159 1.0 | |
| H H0 1 0.40267715 0.56966518 0.75492330 1.0 | |
| H H1 1 0.40381980 0.56827472 0.25491443 1.0 | |
| Pd Pd4 1 0.19024480 0.43710742 0.58061570 1.0 | |
| Pd Pd5 1 0.05868200 0.78165332 0.08056540 1.0 | |
| Pd Pd6 1 0.27110791 0.91423963 0.58061733 1.0 | |
| Pd Pd7 1 0.74777564 0.35639492 0.58072052 1.0 | |
| Pd Pd8 1 0.61622530 0.70092083 0.08068598 1.0 | |
| Pd Pd9 1 0.53535886 0.22378198 0.08066912 1.0 | |
| data_agm001043847 | |
| _entalpic_fingerprint b063c6526e8bed1f9a377d31101341c6_38_As2Pd2Au2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.02912849 | |
| _cell_length_b 3.03171654 | |
| _cell_length_c 13.06707662 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 119.97176516 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural AsPdAu | |
| _chemical_formula_sum 'As2 Pd2 Au2' | |
| _cell_volume 103.95343636 | |
| _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 | |
| As As4 1 0.11091256 0.22182513 0.84337682 1.0 | |
| As As5 1 0.11091256 0.22182513 0.15662318 1.0 | |
| Pd Pd0 1 0.44369066 0.88738132 0.00000000 1.0 | |
| Pd Pd1 1 0.44507086 0.89014173 0.50000000 1.0 | |
| Au Au2 1 0.77800467 0.55600935 0.32889793 1.0 | |
| Au Au3 1 0.77800467 0.55600935 0.67110207 1.0 | |
| data_agm001047919 | |
| _entalpic_fingerprint 359826b157a70bb2c7a47e9d71deccf2_38_Re2Bi2Ir2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.05396437 | |
| _cell_length_b 3.05320061 | |
| _cell_length_c 13.72300658 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 120.00827514 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ReBiIr | |
| _chemical_formula_sum 'Re2 Bi2 Ir2' | |
| _cell_volume 110.80592655 | |
| _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 | |
| Re Re4 1 0.11160387 0.22320773 0.85343454 1.0 | |
| Re Re5 1 0.11160387 0.22320773 0.14656546 1.0 | |
| Bi Bi2 1 0.77726949 0.55453899 0.32913161 1.0 | |
| Bi Bi3 1 0.77726949 0.55453899 0.67086839 1.0 | |
| Ir Ir0 1 0.44500347 0.89000693 0.00000000 1.0 | |
| Ir Ir1 1 0.44384581 0.88769162 0.50000000 1.0 | |
| data_agm003054185 | |
| _entalpic_fingerprint 7fd7cb700caa5640f745cc62ad9b35f4_63_Ca4Nb4Cu4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 8.13947045 | |
| _cell_length_b 6.20765658 | |
| _cell_length_c 4.69199561 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural CaNbCu | |
| _chemical_formula_sum 'Ca4 Nb4 Cu4' | |
| _cell_volume 237.07263718 | |
| _cell_formula_units_Z 4 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Ca Ca4 1 0.00000000 0.00000000 0.00000000 1.0 | |
| Ca Ca5 1 0.50000000 0.50000000 0.50000000 1.0 | |
| Ca Ca6 1 0.50000000 0.00000000 0.50000000 1.0 | |
| Ca Ca7 1 0.00000000 0.50000000 0.00000000 1.0 | |
| Nb Nb0 1 0.33297733 0.25000000 0.99999607 1.0 | |
| Nb Nb1 1 0.16702267 0.75000000 0.49999607 1.0 | |
| Nb Nb2 1 0.66702267 0.75000000 0.00000393 1.0 | |
| Nb Nb3 1 0.83297733 0.25000000 0.50000393 1.0 | |
| Cu Cu8 1 0.66658849 0.25000000 0.00000900 1.0 | |
| Cu Cu9 1 0.83341151 0.75000000 0.50000900 1.0 | |
| Cu Cu10 1 0.33341151 0.75000000 0.99999100 1.0 | |
| Cu Cu11 1 0.16658849 0.25000000 0.49999100 1.0 | |
| data_agm003100051 | |
| _entalpic_fingerprint 3b72f6b95d3a576cf48d8a4b9cbbfbe0_63_Mg4Nb4Au4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 8.12213737 | |
| _cell_length_b 5.85484039 | |
| _cell_length_c 4.69756164 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural MgNbAu | |
| _chemical_formula_sum 'Mg4 Nb4 Au4' | |
| _cell_volume 223.38699093 | |
| _cell_formula_units_Z 4 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0 | |
| Mg Mg9 1 0.50000000 0.50000000 0.50000000 1.0 | |
| Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0 | |
| Mg Mg11 1 0.00000000 0.50000000 0.00000000 1.0 | |
| Nb Nb0 1 0.33354869 0.25000000 0.99987199 1.0 | |
| Nb Nb1 1 0.16645131 0.75000000 0.49987199 1.0 | |
| Nb Nb2 1 0.66645131 0.75000000 0.00012801 1.0 | |
| Nb Nb3 1 0.83354869 0.25000000 0.50012801 1.0 | |
| Au Au4 1 0.66725674 0.25000000 0.00015743 1.0 | |
| Au Au5 1 0.83274326 0.75000000 0.50015743 1.0 | |
| Au Au6 1 0.33274326 0.75000000 0.99984257 1.0 | |
| Au Au7 1 0.16725674 0.25000000 0.49984257 1.0 | |
| data_agm002310303 | |
| _entalpic_fingerprint 04720672022c42dca0a33f5528d640ea_63_Ta4Sn4Ru4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.65078584 | |
| _cell_length_b 5.55699826 | |
| _cell_length_c 8.05631626 | |
| _cell_angle_alpha 89.97664313 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural TaSnRu | |
| _chemical_formula_sum 'Ta4 Sn4 Ru4' | |
| _cell_volume 208.21071371 | |
| _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 | |
| Ta Ta8 1 0.25000000 0.50011487 0.74997573 1.0 | |
| Ta Ta9 1 0.25000000 0.00009916 0.74998452 1.0 | |
| Ta Ta10 1 0.75000000 0.99990127 0.25001512 1.0 | |
| Ta Ta11 1 0.75000000 0.49988397 0.25002432 1.0 | |
| Sn Sn4 1 0.75000000 0.75044603 0.91710829 1.0 | |
| Sn Sn5 1 0.75000000 0.24978232 0.58291466 1.0 | |
| Sn Sn6 1 0.25000000 0.75021956 0.41708961 1.0 | |
| Sn Sn7 1 0.25000000 0.24955185 0.08288767 1.0 | |
| Ru Ru0 1 0.75000000 0.25040893 0.91605500 1.0 | |
| Ru Ru1 1 0.75000000 0.74979168 0.58395522 1.0 | |
| Ru Ru2 1 0.25000000 0.25020952 0.41604532 1.0 | |
| Ru Ru3 1 0.25000000 0.74958984 0.08394454 1.0 | |
| data_agm002322456 | |
| _entalpic_fingerprint eb68b5dc31db71f2cf7ce69d7ca56461_62_Ti4Ni4Pb4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.50910450 | |
| _cell_length_b 5.80473666 | |
| _cell_length_c 7.80512675 | |
| _cell_angle_alpha 89.99994842 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural TiNiPb | |
| _chemical_formula_sum 'Ti4 Ni4 Pb4' | |
| _cell_volume 204.29266912 | |
| _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 Ti8 1 0.75000000 0.50009261 0.24981840 1.0 | |
| Ti Ti9 1 0.25000000 0.99991590 0.74982166 1.0 | |
| Ti Ti10 1 0.25000000 0.49990830 0.75018073 1.0 | |
| Ti Ti11 1 0.75000000 0.00008868 0.25017771 1.0 | |
| Ni Ni4 1 0.75000000 0.74942430 0.91681128 1.0 | |
| Ni Ni5 1 0.25000000 0.25056752 0.08318358 1.0 | |
| Ni Ni6 1 0.75000000 0.24947891 0.58318962 1.0 | |
| Ni Ni7 1 0.25000000 0.75052064 0.41681564 1.0 | |
| Pb Pb0 1 0.25000000 0.75040501 0.08343816 1.0 | |
| Pb Pb1 1 0.25000000 0.25039950 0.41656087 1.0 | |
| Pb Pb2 1 0.75000000 0.74961363 0.58344550 1.0 | |
| Pb Pb3 1 0.75000000 0.24958600 0.91655486 1.0 | |
| data_agm002253399 | |
| _entalpic_fingerprint fd364a6da38301734bac67cb0b3c665f_63_Ba4As4Ir4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.25836285 | |
| _cell_length_b 7.37253841 | |
| _cell_length_c 9.94079019 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural BaAsIr | |
| _chemical_formula_sum 'Ba4 As4 Ir4' | |
| _cell_volume 312.09054810 | |
| _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 Ba8 1 0.25000000 0.75003819 0.50003035 1.0 | |
| Ba Ba9 1 0.75000000 0.24996181 0.49996965 1.0 | |
| Ba Ba10 1 0.75000000 0.25003819 0.99996965 1.0 | |
| Ba Ba11 1 0.25000000 0.74996181 0.00003035 1.0 | |
| As As0 1 0.25000000 0.41626239 0.74986127 1.0 | |
| As As1 1 0.75000000 0.58373761 0.25013873 1.0 | |
| As As2 1 0.75000000 0.91626239 0.75013873 1.0 | |
| As As3 1 0.25000000 0.08373761 0.24986127 1.0 | |
| Ir Ir4 1 0.25000000 0.41702061 0.24990792 1.0 | |
| Ir Ir5 1 0.75000000 0.58297939 0.75009208 1.0 | |
| Ir Ir6 1 0.75000000 0.91702061 0.25009208 1.0 | |
| Ir Ir7 1 0.25000000 0.08297939 0.74990792 1.0 | |
| data_agm004424424 | |
| _entalpic_fingerprint bc7dcc4407c06151a3756765749d41ba_5_Al1Ru1W2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.40687878 | |
| _cell_length_b 4.40694439 | |
| _cell_length_c 4.41128176 | |
| _cell_angle_alpha 119.90520522 | |
| _cell_angle_beta 119.90470126 | |
| _cell_angle_gamma 90.17118449 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural AlRuW2 | |
| _chemical_formula_sum 'Al1 Ru1 W2' | |
| _cell_volume 60.66181072 | |
| _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 Al1 1 0.49993724 0.50006276 0.00000000 1.0 | |
| Ru Ru0 1 0.74964440 0.25035560 0.50000000 1.0 | |
| W W2 1 0.00045667 0.99954333 0.00000000 1.0 | |
| W W3 1 0.24996169 0.75003831 0.50000000 1.0 | |
| data_agm004320611 | |
| _entalpic_fingerprint 174151d7bf776845fa7be9f85023874e_8_Sc1Mo2Pt1 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.53808106 | |
| _cell_length_b 4.54134520 | |
| _cell_length_c 4.53808106 | |
| _cell_angle_alpha 119.99160180 | |
| _cell_angle_beta 119.96824316 | |
| _cell_angle_gamma 90.01415627 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ScMo2Pt | |
| _chemical_formula_sum 'Sc1 Mo2 Pt1' | |
| _cell_volume 66.16431520 | |
| _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 Sc3 1 0.75000109 0.25004843 0.50004734 1.0 | |
| Mo Mo0 1 0.00000043 0.99958827 0.99958784 1.0 | |
| Mo Mo1 1 0.24999624 0.75079693 0.50080069 1.0 | |
| Pt Pt2 1 0.50000224 0.49956637 0.99956413 1.0 | |
| data_oqmd-3099572 | |
| _entalpic_fingerprint c256889acd7ea4340d2ad9f0a5d543d4_58_Y12In6Ag6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.29966100 | |
| _cell_length_b 7.49491100 | |
| _cell_length_c 15.89909400 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Y2InAg | |
| _chemical_formula_sum 'Y12 In6 Ag6' | |
| _cell_volume 631.51976489 | |
| _cell_formula_units_Z 6 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Y Y12 1 0.50000179 0.25004566 0.00000000 1.0 | |
| Y Y13 1 0.50000179 0.74995420 0.00000000 1.0 | |
| Y Y14 1 0.00050947 0.24989756 0.16663968 1.0 | |
| Y Y15 1 0.00050947 0.75009963 0.16663968 1.0 | |
| Y Y16 1 0.50050749 0.25010170 0.33333333 1.0 | |
| Y Y17 1 0.50050749 0.74989816 0.33333333 1.0 | |
| Y Y18 1 0.00000000 0.24995360 0.50000019 1.0 | |
| Y Y19 1 0.00000000 0.75004626 0.50000019 1.0 | |
| Y Y20 1 0.49949233 0.25010170 0.66666667 1.0 | |
| Y Y21 1 0.49949233 0.74989816 0.66666667 1.0 | |
| Y Y22 1 0.99949034 0.24989756 0.83336132 1.0 | |
| Y Y23 1 0.99949034 0.75009963 0.83336132 1.0 | |
| In In6 1 0.00000000 0.50000060 0.00000000 1.0 | |
| In In7 1 0.50045088 0.00000000 0.16667931 1.0 | |
| In In8 1 0.00045097 0.50000060 0.33333333 1.0 | |
| In In9 1 0.50000179 0.00000000 0.50000019 1.0 | |
| In In10 1 0.99954884 0.50000060 0.66666667 1.0 | |
| In In11 1 0.49954893 0.00000000 0.83332107 1.0 | |
| Ag Ag0 1 0.00000000 0.00000000 0.00000000 1.0 | |
| Ag Ag1 1 0.50129055 0.50000060 0.16658245 1.0 | |
| Ag Ag2 1 0.00129254 0.00000000 0.33341900 1.0 | |
| Ag Ag3 1 0.50000179 0.50000060 0.50000019 1.0 | |
| Ag Ag4 1 0.99870728 0.00000000 0.66658201 1.0 | |
| Ag Ag5 1 0.49870548 0.50000060 0.83341793 1.0 | |
| data_oqmd-2996895 | |
| _entalpic_fingerprint | |
| e2680521114d5bf1ed73d148709d13fd_71_Sc12Tc6Hg6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.73608700 | |
| _cell_length_b 6.69951600 | |
| _cell_length_c 14.21256600 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00181438 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Sc2TcHg | |
| _chemical_formula_sum 'Sc12 Tc6 Hg6' | |
| _cell_volume 450.95747955 | |
| _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 | |
| Sc Sc6 1 0.49999926 0.24987925 0.00000000 1.0 | |
| Sc Sc7 1 0.49999926 0.75012135 0.00000000 1.0 | |
| Sc Sc8 1 0.00000000 0.24993597 0.16669333 1.0 | |
| Sc Sc9 1 0.00000000 0.75006463 0.16669333 1.0 | |
| Sc Sc10 1 0.49989053 0.25009419 0.33353495 1.0 | |
| Sc Sc11 1 0.49989053 0.74990492 0.33353495 1.0 | |
| Sc Sc12 1 0.00000000 0.25021658 0.49999979 1.0 | |
| Sc Sc13 1 0.00000000 0.74978252 0.49999979 1.0 | |
| Sc Sc14 1 0.50011116 0.25009419 0.66646498 1.0 | |
| Sc Sc15 1 0.50011116 0.74990492 0.66646498 1.0 | |
| Sc Sc16 1 0.00000000 0.24993597 0.83330624 1.0 | |
| Sc Sc17 1 0.00000000 0.75006463 0.83330624 1.0 | |
| Tc Tc18 1 0.00000000 0.00000000 0.00000000 1.0 | |
| Tc Tc19 1 0.49952789 0.50000030 0.16688594 1.0 | |
| Tc Tc20 1 0.00000000 0.00000000 0.33344225 1.0 | |
| Tc Tc21 1 0.49999979 0.50000030 0.50000032 1.0 | |
| Tc Tc22 1 0.00000000 0.00000000 0.66655803 1.0 | |
| Tc Tc23 1 0.50047169 0.50000030 0.83311399 1.0 | |
| Hg Hg0 1 0.00000000 0.50000030 0.00000000 1.0 | |
| Hg Hg1 1 0.49996708 0.00000000 0.16702174 1.0 | |
| Hg Hg2 1 0.99985810 0.50000030 0.33300566 1.0 | |
| Hg Hg3 1 0.49999979 0.00000000 0.50000032 1.0 | |
| Hg Hg4 1 0.00014359 0.50000030 0.66699426 1.0 | |
| Hg Hg5 1 0.50003250 0.00000000 0.83297819 1.0 | |
| data_oqmd-2996697 | |
| _entalpic_fingerprint | |
| 71ff383c2ec220ff0ee0e7c72f3826c7_58_Sc12Ga6Cu6 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.68005600 | |
| _cell_length_b 6.61473200 | |
| _cell_length_c 14.04127000 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 89.99998368 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Sc2GaCu | |
| _chemical_formula_sum 'Sc12 Ga6 Cu6' | |
| _cell_volume 434.68003503 | |
| _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 | |
| Sc Sc12 1 0.50000043 0.25003281 0.00000000 1.0 | |
| Sc Sc13 1 0.50000043 0.74996689 0.00000000 1.0 | |
| Sc Sc14 1 0.99959911 0.24996175 0.16666933 1.0 | |
| Sc Sc15 1 0.99959911 0.75003946 0.16666933 1.0 | |
| Sc Sc16 1 0.49959865 0.25004036 0.33333333 1.0 | |
| Sc Sc17 1 0.49959865 0.74996084 0.33333333 1.0 | |
| Sc Sc18 1 0.00000000 0.24996780 0.50000036 1.0 | |
| Sc Sc19 1 0.00000000 0.75003190 0.50000036 1.0 | |
| Sc Sc20 1 0.50040199 0.25004036 0.66666667 1.0 | |
| Sc Sc21 1 0.50040199 0.74996084 0.66666667 1.0 | |
| Sc Sc22 1 0.00040153 0.24996175 0.83333060 1.0 | |
| Sc Sc23 1 0.00040153 0.75003946 0.83333060 1.0 | |
| Ga Ga6 1 0.00000000 0.50000060 0.00000000 1.0 | |
| Ga Ga7 1 0.49972903 0.00000000 0.16667435 1.0 | |
| Ga Ga8 1 0.99972942 0.50000060 0.33333333 1.0 | |
| Ga Ga9 1 0.50000032 0.00000000 0.50000032 1.0 | |
| Ga Ga10 1 0.00027122 0.50000060 0.66666667 1.0 | |
| Ga Ga11 1 0.50027161 0.00000000 0.83332558 1.0 | |
| Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0 | |
| Cu Cu1 1 0.49860725 0.50000060 0.16666722 1.0 | |
| Cu Cu2 1 0.99860764 0.00000000 0.33333333 1.0 | |
| Cu Cu3 1 0.50000032 0.50000060 0.50000032 1.0 | |
| Cu Cu4 1 0.00139300 0.00000000 0.66666667 1.0 | |
| Cu Cu5 1 0.50139340 0.50000060 0.83333270 1.0 | |
| data_oqmd-5690359 | |
| _entalpic_fingerprint 7d3400875ca1b60afc23858e8aef430c_57_Sr4O4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.16251650 | |
| _cell_length_b 5.15740667 | |
| _cell_length_c 5.13828287 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural SrO | |
| _chemical_formula_sum 'Sr4 O4' | |
| _cell_volume 136.80779382 | |
| _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 Sr4 1 0.75014579 0.00027145 0.24999986 1.0 | |
| Sr Sr5 1 0.24985489 0.50027081 0.24999986 1.0 | |
| Sr Sr6 1 0.75014579 0.49972790 0.74999958 1.0 | |
| Sr Sr7 1 0.24985489 0.99972919 0.74999958 1.0 | |
| O O0 1 0.24953528 0.00053515 0.24999986 1.0 | |
| O O1 1 0.75046540 0.50053451 0.24999986 1.0 | |
| O O2 1 0.24953528 0.49946420 0.74999958 1.0 | |
| O O3 1 0.75046540 0.99946549 0.74999958 1.0 | |
| data_agm004412345 | |
| _entalpic_fingerprint 324889871131f9fa8d138941c8e49eb8_44_Li2Y1Rh1 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.70034869 | |
| _cell_length_b 4.70034872 | |
| _cell_length_c 4.70034870 | |
| _cell_angle_alpha 120.08101045 | |
| _cell_angle_beta 120.00379667 | |
| _cell_angle_gamma 89.92656632 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Li2YRh | |
| _chemical_formula_sum 'Li2 Y1 Rh1' | |
| _cell_volume 73.38312920 | |
| _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 0.99954207 0.99954207 0.00000000 1.0 | |
| Li Li1 1 0.74983498 0.24983498 0.50000000 1.0 | |
| Y Y3 1 0.25019931 0.75019931 0.50000000 1.0 | |
| Rh Rh2 1 0.50042363 0.50042363 0.00000000 1.0 | |
| data_agm003791552 | |
| _entalpic_fingerprint c0875869355149b370b0d7236227aede_44_Ca1Be1W2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.55926342 | |
| _cell_length_b 4.55925676 | |
| _cell_length_c 4.55191644 | |
| _cell_angle_alpha 119.91876519 | |
| _cell_angle_beta 119.92100225 | |
| _cell_angle_gamma 90.12853890 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural CaBeW2 | |
| _chemical_formula_sum 'Ca1 Be1 W2' | |
| _cell_volume 66.99328590 | |
| _cell_formula_units_Z 1 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Ca Ca1 1 0.24996408 0.75004360 0.49999802 1.0 | |
| Be Be0 1 0.50043040 0.49943867 0.00000462 1.0 | |
| W W2 1 0.99979174 0.00024601 0.00001026 1.0 | |
| W W3 1 0.74966681 0.25027173 0.49998710 1.0 | |
| data_oqmd-3091022 | |
| _entalpic_fingerprint | |
| 06b8aea9eba2ba9ac5f04752b6599886_58_Zr6Sn6Rh12 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.62082900 | |
| _cell_length_b 6.53553200 | |
| _cell_length_c 13.86230500 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ZrSnRh2 | |
| _chemical_formula_sum 'Zr6 Sn6 Rh12' | |
| _cell_volume 418.63573056 | |
| _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 Zr18 1 0.00000000 0.00000000 0.00000000 1.0 | |
| Zr Zr19 1 0.49950994 0.50000061 0.16665555 1.0 | |
| Zr Zr20 1 0.99950896 0.00000000 0.33333333 1.0 | |
| Zr Zr21 1 0.50000119 0.50000061 0.49999982 1.0 | |
| Zr Zr22 1 0.00048909 0.00000000 0.66666667 1.0 | |
| Zr Zr23 1 0.50048812 0.50000061 0.83334482 1.0 | |
| Sn Sn12 1 0.00000000 0.50000061 0.00000000 1.0 | |
| Sn Sn13 1 0.50145115 0.00000000 0.16665050 1.0 | |
| Sn Sn14 1 0.00144996 0.50000061 0.33333333 1.0 | |
| Sn Sn15 1 0.50000119 0.00000000 0.49999982 1.0 | |
| Sn Sn16 1 0.99854810 0.50000061 0.66666667 1.0 | |
| Sn Sn17 1 0.49855123 0.00000000 0.83334914 1.0 | |
| Rh Rh0 1 0.50000119 0.25008064 0.00000000 1.0 | |
| Rh Rh1 1 0.50000119 0.74991753 0.00000000 1.0 | |
| Rh Rh2 1 0.00048476 0.24975167 0.16667286 1.0 | |
| Rh Rh3 1 0.00048476 0.75024803 0.16667286 1.0 | |
| Rh Rh4 1 0.50048595 0.25024742 0.33333333 1.0 | |
| Rh Rh5 1 0.50048595 0.74975228 0.33333333 1.0 | |
| Rh Rh6 1 0.00000000 0.24991998 0.49999982 1.0 | |
| Rh Rh7 1 0.00000000 0.75008125 0.49999982 1.0 | |
| Rh Rh8 1 0.49951426 0.25024742 0.66666667 1.0 | |
| Rh Rh9 1 0.49951426 0.74975228 0.66666667 1.0 | |
| Rh Rh10 1 0.99951545 0.24975167 0.83332678 1.0 | |
| Rh Rh11 1 0.99951545 0.75024803 0.83332678 1.0 | |
| data_oqmd-4164148 | |
| _entalpic_fingerprint 3eda171effe2ecf3ec6962eda89f41cb_51_Zr2Fe2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.48249600 | |
| _cell_length_b 3.15755300 | |
| _cell_length_c 4.45828800 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ZrFe | |
| _chemical_formula_sum 'Zr2 Fe2' | |
| _cell_volume 63.10135420 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Zr Zr2 1 0.91650054 0.00000000 0.00000000 1.0 | |
| Zr Zr3 1 0.41683250 0.00000000 0.50000135 1.0 | |
| Fe Fe0 1 0.41585536 0.50000111 0.00000000 1.0 | |
| Fe Fe1 1 0.91747544 0.50000111 0.50000135 1.0 | |