mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3 values | is_li_containing bool 2 classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2 classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4 values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
tar:OQMD_319175 | [
"Cr",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
24,
24
] | 8 | 2 | [
[
0.16993911564350128,
0.33987823128700256,
0.25
],
[
0.8300608992576599,
0.6601217985153198,
0.75
],
[
0.8300608992576599,
0.16993911564350128,
0.75
],
[
0.16993911564350128,
0.8300608992576599,
0.25
],
[
0.6601217985153198,
0.8300608992576599... | {
"a": 5.661210536956787,
"b": 5.661210536956787,
"c": 4.925282955169678,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ta3Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319190 | [
"V",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
23,
23
] | 8 | 2 | [
[
0.1730072796344757,
0.3460145592689514,
0.25
],
[
0.8269927501678467,
0.6539854407310486,
0.75
],
[
0.8269927501678467,
0.1730072796344757,
0.75
],
[
0.1730072796344757,
0.8269927501678467,
0.25
],
[
0.6539854407310486,
0.8269927501678467,
... | {
"a": 6.231769561767578,
"b": 6.231769561767578,
"c": 4.798583030700684,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Hf3V | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319207 | [
"Mg",
"Tm"
] | [
69,
69,
69,
69,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0.5,
0.8713968992233276,
0.25
],
[
0.5,
0.12860308587551117,
0.75
],
[
0,
0.37139692902565,
0.25
],
[
0,
0.6286031007766724,
0.75
],
[
0.21728813648223877,
0.10131114721298218,
0.25
],
[
0.7827118635177612,
0.8986888527870178,... | {
"a": 7.279664993286133,
"b": 10.776445388793945,
"c": 5.052943229675293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TmMg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_rHgiTVdgWc8zC-59DWiYL8tEOF_G | [
"Cs",
"W"
] | [
55,
55,
74,
74,
74,
74,
74,
74
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12377098202705383,
0.24754196405410767,
0.25
],
[
0.8762289881706238,
0.7524580359458923,
0.75
],
[
0.8762289881706238,
0.12377098202705383,... | {
"a": 6.919596195220947,
"b": 6.919596195220947,
"c": 4.515275001525879,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CsW3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_xQpBrWf085g_PtzryYuYydAWFUMx | [
"C",
"Yb"
] | [
70,
70,
6,
6,
6,
6,
6,
6
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.10402608662843704,
0.20805217325687408,
0.25
],
[
0.8959739208221436,
0.7919478416442871,
0.75
],
[
0.8959739208221436,
0.10402608662843704,... | {
"a": 4.910170555114746,
"b": 4.910170555114746,
"c": 3.9143221378326416,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbC3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319254 | [
"Hf",
"Th"
] | [
72,
72,
90,
90,
90,
90,
90,
90
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17366431653499603,
0.34732863306999207,
0.25
],
[
0.8263356685638428,
0.6526713967323303,
0.75
],
[
0.8263356685638428,
0.17366431653499603,... | {
"a": 6.925024509429932,
"b": 6.925024509429932,
"c": 5.7884697914123535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfTh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319273 | [
"S",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
16,
16
] | 8 | 2 | [
[
0.16707833111286163,
0.33415666222572327,
0.25
],
[
0.8329216837882996,
0.6658433675765991,
0.75
],
[
0.8329216837882996,
0.16707833111286163,
0.75
],
[
0.16707833111286163,
0.8329216837882996,
0.25
],
[
0.6658433675765991,
0.8329216837882996... | {
"a": 6.17097282409668,
"b": 6.17097282409668,
"c": 4.99167013168335,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Cd3S | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_319307 | [
"Ga",
"Er"
] | [
68,
68,
68,
68,
68,
68,
31,
31
] | 8 | 2 | [
[
0.1741587370634079,
0.3483174741268158,
0.25
],
[
0.8258412480354309,
0.6516825556755066,
0.75
],
[
0.8258412480354309,
0.1741587370634079,
0.75
],
[
0.1741587370634079,
0.8258412480354309,
0.25
],
[
0.6516825556755066,
0.8258412480354309,
... | {
"a": 6.706448078155518,
"b": 6.706448078155518,
"c": 5.225818157196045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Er3Ga | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319322 | [
"Zn",
"Re"
] | [
30,
30,
75,
75,
75,
75,
75,
75
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16988202929496765,
0.3397640585899353,
0.25
],
[
0.8301180005073547,
0.6602359414100647,
0.75
],
[
0.8301180005073547,
0.16988202929496765,
... | {
"a": 5.427372932434082,
"b": 5.427372932434082,
"c": 4.522695064544678,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZnRe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319339 | [
"Br",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
35,
35
] | 8 | 2 | [
[
0.16725674271583557,
0.33451348543167114,
0.25
],
[
0.8327432870864868,
0.6654865145683289,
0.75
],
[
0.8327432870864868,
0.16725674271583557,
0.75
],
[
0.16725674271583557,
0.8327432870864868,
0.25
],
[
0.6654865145683289,
0.8327432870864868... | {
"a": 6.966121196746826,
"b": 6.966121196746826,
"c": 5.717176914215088,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pm3Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_RpJjA3bb2aTO9AvHun0C7xqP1_hD | [
"La",
"Dy"
] | [
57,
57,
66,
66,
66,
66,
66,
66
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16470178961753845,
0.3294035792350769,
0.25
],
[
0.8352981805801392,
0.6705964207649231,
0.75
],
[
0.8352981805801392,
0.16470178961753845,
... | {
"a": 7.299322605133057,
"b": 7.299322605133057,
"c": 5.773645877838135,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LaDy3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319396 | [
"Se",
"Dy"
] | [
66,
66,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17277351021766663,
0.34554702043533325,
0.25
],
[
0.8272265195846558,
0.6544529795646667,
0.75
],
[
0.8272265195846558,
0.17277351021766663,... | {
"a": 5.977267265319824,
"b": 5.977267265319824,
"c": 5.726978778839111,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | DySe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319413 | [
"Pa",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
91,
91
] | 8 | 2 | [
[
0.16786371171474457,
0.33572742342948914,
0.25
],
[
0.8321362733840942,
0.6642725467681885,
0.75
],
[
0.8321362733840942,
0.16786371171474457,
0.75
],
[
0.16786371171474457,
0.8321362733840942,
0.25
],
[
0.6642725467681885,
0.8321362733840942... | {
"a": 6.534275054931641,
"b": 6.534275054931641,
"c": 5.2916460037231445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pu3Pa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319430 | [
"In",
"Pb"
] | [
49,
49,
82,
82,
82,
82,
82,
82
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16807277500629425,
0.3361455500125885,
0.25
],
[
0.8319272398948669,
0.6638544797897339,
0.75
],
[
0.8319272398948669,
0.16807277500629425,
... | {
"a": 6.7806901931762695,
"b": 6.7806901931762695,
"c": 5.519876003265381,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | InPb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319448 | [
"Zr",
"Ag"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
47,
47,
47,
47
] | 16 | 2 | [
[
0.2478204369544983,
0.15254266560077667,
0.25
],
[
0.7521795630455017,
0.8474573493003845,
0.75
],
[
0.2478204369544983,
0.8474573493003845,
0.75
],
[
0.7521795630455017,
0.15254266560077667,
0.25
],
[
0.5,
0.5903102159500122,
0.75
],
... | {
"a": 6.560976028442383,
"b": 10.477646827697754,
"c": 5.017519950866699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Zr3Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_DjtKO9-SLLN66D_apwY64mjvfXgY | [
"S",
"Cd"
] | [
48,
48,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2094876766204834,
0.4189753532409668,
0.25
],
[
0.7905123233795166,
0.5810246467590332,
0.75
],
[
0.7905123233795166,
0.2094876766204834,
... | {
"a": 6.11734676361084,
"b": 6.11734676361084,
"c": 5.286121845245361,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CdS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_319472 | [
"Nb",
"Ag"
] | [
41,
41,
41,
41,
41,
41,
47,
47
] | 8 | 2 | [
[
0.16387097537517548,
0.32774195075035095,
0.25
],
[
0.8361290097236633,
0.6722580790519714,
0.75
],
[
0.8361290097236633,
0.16387097537517548,
0.75
],
[
0.16387097537517548,
0.8361290097236633,
0.25
],
[
0.6722580790519714,
0.8361290097236633... | {
"a": 5.879026412963867,
"b": 5.879026412963867,
"c": 4.801417827606201,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Nb3Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319480 | [
"Ga",
"Tl"
] | [
81,
81,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15444442629814148,
0.30888885259628296,
0.25
],
[
0.8455556035041809,
0.691111147403717,
0.75
],
[
0.8455556035041809,
0.15444442629814148,
... | {
"a": 6.308130741119385,
"b": 6.308130741119385,
"c": 4.983617782592773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TlGa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319530 | [
"Os",
"Ir"
] | [
77,
77,
76,
76,
76,
76,
76,
76
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1664019376039505,
0.332803875207901,
0.25
],
[
0.8335980772972107,
0.6671960949897766,
0.75
],
[
0.8335980772972107,
0.1664019376039505,
... | {
"a": 5.4888505935668945,
"b": 5.4888505935668945,
"c": 4.347609043121338,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | IrOs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319548 | [
"O",
"Na"
] | [
11,
11,
11,
11,
11,
11,
8,
8
] | 8 | 2 | [
[
0.20298710465431213,
0.40597420930862427,
0.25
],
[
0.7970128655433655,
0.5940257906913757,
0.75
],
[
0.7970128655433655,
0.20298710465431213,
0.75
],
[
0.20298710465431213,
0.7970128655433655,
0.25
],
[
0.5940257906913757,
0.7970128655433655... | {
"a": 6.939587593078613,
"b": 6.939587593078613,
"c": 3.484956979751587,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Na3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_319564 | [
"Cu",
"Sb"
] | [
29,
29,
51,
51,
51,
51,
51,
51
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.19061125814914703,
0.38122251629829407,
0.25
],
[
0.8093887567520142,
0.6187774538993835,
0.75
],
[
0.8093887567520142,
0.19061125814914703,... | {
"a": 7.282766819000244,
"b": 7.282766819000244,
"c": 4.186347961425781,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CuSb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319579 | [
"H",
"Pb"
] | [
1,
1,
1,
1,
1,
1,
82,
82
] | 8 | 2 | [
[
0.17689812183380127,
0.8231018781661987,
0.25
],
[
0.8231018781661987,
0.17689812183380127,
0.75
],
[
0.35379624366760254,
0.17689812183380127,
0.75
],
[
0.6462037563323975,
0.8231018781661987,
0.25
],
[
0.17689812183380127,
0.353796243667602... | {
"a": 4.95104455947876,
"b": 4.95104455947876,
"c": 3.9811370372772217,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | H3Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319596 | [
"Eu",
"Au"
] | [
63,
63,
63,
63,
63,
63,
79,
79
] | 8 | 2 | [
[
0.17623449862003326,
0.35246899724006653,
0.25
],
[
0.8237655162811279,
0.6475309729576111,
0.75
],
[
0.8237655162811279,
0.17623449862003326,
0.75
],
[
0.17623449862003326,
0.8237655162811279,
0.25
],
[
0.6475309729576111,
0.8237655162811279... | {
"a": 7.007678985595703,
"b": 7.007678985595703,
"c": 5.431735992431641,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Eu3Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319610 | [
"Ru",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
44,
44
] | 8 | 2 | [
[
0.17619124054908752,
0.35238248109817505,
0.25
],
[
0.8238087296485901,
0.647617518901825,
0.75
],
[
0.8238087296485901,
0.17619124054908752,
0.75
],
[
0.17619124054908752,
0.8238087296485901,
0.25
],
[
0.647617518901825,
0.8238087296485901,
... | {
"a": 6.575539588928223,
"b": 6.575539588928223,
"c": 4.868350028991699,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Lu3Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319629 | [
"Cl",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
17,
17
] | 8 | 2 | [
[
0.1644722819328308,
0.3289445638656616,
0.25
],
[
0.8355277180671692,
0.6710554361343384,
0.75
],
[
0.8355277180671692,
0.1644722819328308,
0.75
],
[
0.1644722819328308,
0.8355277180671692,
0.25
],
[
0.6710554361343384,
0.8355277180671692,
... | {
"a": 6.784707546234131,
"b": 6.784707546234131,
"c": 5.8065080642700195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Dy3Cl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_319647 | [
"Sb",
"Np"
] | [
93,
93,
93,
93,
93,
93,
51,
51
] | 8 | 2 | [
[
0.17144054174423218,
0.34288108348846436,
0.25
],
[
0.8285594582557678,
0.6571189165115356,
0.75
],
[
0.8285594582557678,
0.17144054174423218,
0.75
],
[
0.17144054174423218,
0.8285594582557678,
0.25
],
[
0.6571189165115356,
0.8285594582557678... | {
"a": 6.465157508850098,
"b": 6.465157508850098,
"c": 5.323516845703125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Np3Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319696 | [
"Zn",
"Th"
] | [
90,
90,
90,
90,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 16 | 2 | [
[
0.5,
0.8378316164016724,
0.75
],
[
0.5,
0.16216838359832764,
0.25
],
[
0,
0.33783161640167236,
0.75
],
[
0,
0.6621683835983276,
0.25
],
[
0.21013176441192627,
0.07246272265911102,
0.75
],
[
0.7898682355880737,
0.92753726243972... | {
"a": 6.603126049041748,
"b": 11.058870315551758,
"c": 4.379644870758057,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ThZn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319710 | [
"Ba",
"Hf"
] | [
56,
56,
72,
72,
72,
72,
72,
72
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14542242884635925,
0.2908448576927185,
0.25
],
[
0.8545775413513184,
0.7091551423072815,
0.75
],
[
0.8545775413513184,
0.14542242884635925,
... | {
"a": 6.959068298339844,
"b": 6.959068298339844,
"c": 5.306911945343018,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaHf3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319725 | [
"Nb",
"Pb"
] | [
41,
41,
82,
82,
82,
82,
82,
82
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1719917356967926,
0.3439834713935852,
0.25
],
[
0.828008234500885,
0.6560165286064148,
0.75
],
[
0.828008234500885,
0.1719917356967926,
... | {
"a": 6.486312389373779,
"b": 6.486312389373779,
"c": 5.44388484954834,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbPb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ZKAe9hotVvfsIA2fJNIpWT41akkw | [
"Er",
"Tl"
] | [
68,
68,
81,
81,
81,
81,
81,
81
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1664396971464157,
0.3328793942928314,
0.25
],
[
0.8335602879524231,
0.667120635509491,
0.75
],
[
0.8335602879524231,
0.1664396971464157,
... | {
"a": 6.650094032287598,
"b": 6.650094032287598,
"c": 5.342238903045654,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErTl3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319762 | [
"Rb",
"Ba"
] | [
37,
37,
37,
37,
37,
37,
56,
56
] | 8 | 2 | [
[
0.1676550954580307,
0.3353101909160614,
0.25
],
[
0.8323448896408081,
0.6646897792816162,
0.75
],
[
0.8323448896408081,
0.1676550954580307,
0.75
],
[
0.1676550954580307,
0.8323448896408081,
0.25
],
[
0.6646897792816162,
0.8323448896408081,
... | {
"a": 9.734291076660156,
"b": 9.734291076660156,
"c": 7.95399284362793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Rb3Ba | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_6c2jOz5Yi2SIhAaomeW_kvlspw9G | [
"Pd",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
46,
46
] | 8 | 2 | [
[
0.17827042937278748,
0.35654085874557495,
0.25
],
[
0.8217295408248901,
0.643459141254425,
0.75
],
[
0.8217295408248901,
0.17827042937278748,
0.75
],
[
0.17827042937278748,
0.8217295408248901,
0.25
],
[
0.643459141254425,
0.8217295408248901,
... | {
"a": 7.008233547210693,
"b": 7.008233547210693,
"c": 5.279147148132324,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Eu3Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319796 | [
"Ac",
"Pa"
] | [
89,
89,
91,
91,
91,
91,
91,
91
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15391546487808228,
0.30783092975616455,
0.25
],
[
0.8460845351219177,
0.6921690702438354,
0.75
],
[
0.8460845351219177,
0.15391546487808228,... | {
"a": 6.777913570404053,
"b": 6.777913570404053,
"c": 5.734560012817383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AcPa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_lLnKVilYFTBSld2Clx8VqRWcMRdF | [
"La",
"Th"
] | [
57,
57,
57,
57,
57,
57,
90,
90
] | 8 | 2 | [
[
0.1697760671377182,
0.3395521342754364,
0.25
],
[
0.8302239179611206,
0.6604478359222412,
0.75
],
[
0.8302239179611206,
0.1697760671377182,
0.75
],
[
0.1697760671377182,
0.8302239179611206,
0.25
],
[
0.6604478359222412,
0.8302239179611206,
... | {
"a": 7.380788803100586,
"b": 7.380788803100586,
"c": 6.049376487731934,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | La3Th | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_pKWRmjsUtHNhuyTxTTZL37d1Cpxk | [
"Tm",
"Yb"
] | [
70,
70,
69,
69,
69,
69,
69,
69
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16425974667072296,
0.3285194933414459,
0.25
],
[
0.8357402682304382,
0.6714804768562317,
0.75
],
[
0.8357402682304382,
0.16425974667072296,
... | {
"a": 7.128871917724609,
"b": 7.128871917724609,
"c": 5.625451564788818,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbTm3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319853 | [
"Ag",
"Er"
] | [
68,
68,
68,
68,
68,
68,
47,
47
] | 8 | 2 | [
[
0.1721920371055603,
0.3443840742111206,
0.25
],
[
0.8278079628944397,
0.6556159257888794,
0.75
],
[
0.8278079628944397,
0.1721920371055603,
0.75
],
[
0.1721920371055603,
0.8278079628944397,
0.25
],
[
0.6556159257888794,
0.8278079628944397,
... | {
"a": 6.73378849029541,
"b": 6.73378849029541,
"c": 5.276971817016602,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Er3Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_b5Zm_AlKcU5PyQQnANofnLfLc6qU | [
"F",
"Co"
] | [
27,
27,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1996844857931137,
0.3993689715862274,
0.25
],
[
0.8003154993057251,
0.6006309986114502,
0.75
],
[
0.8003154993057251,
0.1996844857931137,
... | {
"a": 6.090203762054443,
"b": 6.090203762054443,
"c": 2.6919445991516113,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CoF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_319917 | [
"Tm",
"Ta"
] | [
69,
69,
73,
73,
73,
73,
73,
73
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14919981360435486,
0.2983996272087097,
0.25
],
[
0.8508002161979675,
0.7016003727912903,
0.75
],
[
0.8508002161979675,
0.14919981360435486,
... | {
"a": 6.235160827636719,
"b": 6.235160827636719,
"c": 5.0084547996521,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmTa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Mer0bvL5sbkgjwhyLfgCClc_Ye3t | [
"F",
"K"
] | [
19,
19,
19,
19,
19,
19,
9,
9
] | 8 | 2 | [
[
0.21030057966709137,
0.42060115933418274,
0.25
],
[
0.7896994352340698,
0.5793988704681396,
0.75
],
[
0.7896994352340698,
0.21030057966709137,
0.75
],
[
0.21030057966709137,
0.7896994352340698,
0.25
],
[
0.5793988704681396,
0.7896994352340698... | {
"a": 9.251065254211426,
"b": 9.251065254211426,
"c": 3.8299407958984375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | K3F | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_319952 | [
"Al",
"Pd"
] | [
13,
13,
13,
13,
13,
13,
46,
46
] | 8 | 2 | [
[
0.16701559722423553,
0.33403119444847107,
0.25
],
[
0.8329843878746033,
0.6659687757492065,
0.75
],
[
0.8329843878746033,
0.16701559722423553,
0.75
],
[
0.16701559722423553,
0.8329843878746033,
0.25
],
[
0.6659687757492065,
0.8329843878746033... | {
"a": 5.595173358917236,
"b": 5.595173358917236,
"c": 4.534927845001221,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Al3Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319965 | [
"Te",
"Au"
] | [
52,
52,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16225488483905792,
0.32450976967811584,
0.25
],
[
0.8377451300621033,
0.6754902005195618,
0.75
],
[
0.8377451300621033,
0.16225488483905792,... | {
"a": 6.035499095916748,
"b": 6.035499095916748,
"c": 4.906664848327637,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TeAu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319981 | [
"Ca",
"Er"
] | [
20,
20,
68,
68,
68,
68,
68,
68
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.163495734333992,
0.326991468667984,
0.25
],
[
0.8365042805671692,
0.6730085015296936,
0.75
],
[
0.8365042805671692,
0.163495734333992,
0... | {
"a": 7.2366180419921875,
"b": 7.2366180419921875,
"c": 5.701888084411621,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaEr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319997 | [
"Rh",
"Hf"
] | [
72,
72,
45,
45,
45,
45,
45,
45
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1636907458305359,
0.3273814916610718,
0.25
],
[
0.8363092541694641,
0.6726185083389282,
0.75
],
[
0.8363092541694641,
0.1636907458305359,
... | {
"a": 5.5873122215271,
"b": 5.5873122215271,
"c": 4.447004795074463,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_UlYtcqjAzp7TOX9VxnGRDxpwEOe4 | [
"Ge",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
32,
32
] | 8 | 2 | [
[
0.17952916026115417,
0.35905832052230835,
0.25
],
[
0.8204708099365234,
0.6409416794776917,
0.75
],
[
0.8204708099365234,
0.17952916026115417,
0.75
],
[
0.17952916026115417,
0.8204708099365234,
0.25
],
[
0.6409416794776917,
0.8204708099365234... | {
"a": 7.074561595916748,
"b": 7.074561595916748,
"c": 5.320169448852539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pr3Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320046 | [
"Li",
"Au"
] | [
3,
3,
3,
3,
3,
3,
79,
79
] | 8 | 2 | [
[
0.17197950184345245,
0.3439590036869049,
0.25
],
[
0.8280205130577087,
0.6560410261154175,
0.75
],
[
0.8280205130577087,
0.17197950184345245,
0.75
],
[
0.17197950184345245,
0.8280205130577087,
0.25
],
[
0.6560410261154175,
0.8280205130577087,... | {
"a": 5.505470275878906,
"b": 5.505470275878906,
"c": 4.510271072387695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li3Au | general_inorganic | true | 6 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_320061 | [
"Ba",
"W"
] | [
56,
56,
56,
56,
56,
56,
74,
74
] | 8 | 2 | [
[
0.18011215329170227,
0.36022430658340454,
0.25
],
[
0.8198878765106201,
0.6397756934165955,
0.75
],
[
0.8198878765106201,
0.18011215329170227,
0.75
],
[
0.18011215329170227,
0.8198878765106201,
0.25
],
[
0.6397756934165955,
0.8198878765106201... | {
"a": 7.969913959503174,
"b": 7.969913959503174,
"c": 5.812646865844727,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ba3W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320079 | [
"V",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
23,
23
] | 8 | 2 | [
[
0.17010147869586945,
0.3402029573917389,
0.25
],
[
0.8298985362052917,
0.6597970128059387,
0.75
],
[
0.8298985362052917,
0.17010147869586945,
0.75
],
[
0.17010147869586945,
0.8298985362052917,
0.25
],
[
0.6597970128059387,
0.8298985362052917,... | {
"a": 6.336409091949463,
"b": 6.336409091949463,
"c": 5.271377086639404,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tl3V | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320096 | [
"Cl",
"Mn"
] | [
25,
25,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1971052587032318,
0.3942105174064636,
0.25
],
[
0.8028947114944458,
0.6057894825935364,
0.75
],
[
0.8028947114944458,
0.1971052587032318,
... | {
"a": 7.331476211547852,
"b": 7.331476211547852,
"c": 3.388335943222046,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_320113 | [
"Al",
"S"
] | [
13,
13,
13,
13,
13,
13,
16,
16
] | 8 | 2 | [
[
0.16659308969974518,
0.33318617939949036,
0.25
],
[
0.833406925201416,
0.6668137907981873,
0.75
],
[
0.833406925201416,
0.16659308969974518,
0.75
],
[
0.16659308969974518,
0.833406925201416,
0.25
],
[
0.6668137907981873,
0.833406925201416,
... | {
"a": 5.547749996185303,
"b": 5.547749996185303,
"c": 5.333148956298828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Al3S | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_320128 | [
"Cd",
"Cs"
] | [
55,
55,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1401866376399994,
0.2803732752799988,
0.25
],
[
0.8598133325576782,
0.7196267247200012,
0.75
],
[
0.8598133325576782,
0.1401866376399994,
... | {
"a": 7.4060163497924805,
"b": 7.4060163497924805,
"c": 5.632233142852783,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CsCd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320142 | [
"Cr",
"Pm"
] | [
61,
61,
24,
24,
24,
24,
24,
24
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12278784811496735,
0.2455756962299347,
0.25
],
[
0.8772121667861938,
0.7544243335723877,
0.75
],
[
0.8772121667861938,
0.12278784811496735,
... | {
"a": 6.264787673950195,
"b": 6.264787673950195,
"c": 4.070825099945068,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmCr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320175 | [
"V",
"Cd"
] | [
23,
23,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1699094921350479,
0.3398189842700958,
0.25
],
[
0.8300905227661133,
0.6601810455322266,
0.75
],
[
0.8300905227661133,
0.1699094921350479,
... | {
"a": 6.0358757972717285,
"b": 6.0358757972717285,
"c": 4.800845146179199,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VCd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320189 | [
"Ti",
"Re"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
75,
75,
75,
75
] | 16 | 2 | [
[
0.7308080196380615,
0.8729010224342346,
0.75
],
[
0.2691919803619385,
0.12709899246692657,
0.25
],
[
0.7308080196380615,
0.12709899246692657,
0.25
],
[
0.2691919803619385,
0.8729010224342346,
0.75
],
[
0.5,
0.6097211837768555,
0.75
],
... | {
"a": 6.469698905944824,
"b": 9.014459609985352,
"c": 4.354061126708984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ti3Re | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320201 | [
"V",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
23,
23
] | 8 | 2 | [
[
0.17426536977291107,
0.34853073954582214,
0.25
],
[
0.8257346153259277,
0.6514692306518555,
0.75
],
[
0.8257346153259277,
0.17426536977291107,
0.75
],
[
0.17426536977291107,
0.8257346153259277,
0.25
],
[
0.6514692306518555,
0.8257346153259277... | {
"a": 6.7362470626831055,
"b": 6.7362470626831055,
"c": 5.173418045043945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ho3V | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320218 | [
"Fe",
"Tc"
] | [
26,
26,
26,
26,
26,
26,
43,
43
] | 8 | 2 | [
[
0.16135872900485992,
0.32271745800971985,
0.25
],
[
0.8386412858963013,
0.6772825717926025,
0.75
],
[
0.8386412858963013,
0.16135872900485992,
0.75
],
[
0.16135872900485992,
0.8386412858963013,
0.25
],
[
0.6772825717926025,
0.8386412858963013... | {
"a": 5.066484451293945,
"b": 5.066484451293945,
"c": 4.0167927742004395,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Fe3Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_HqUK20-JfKWEaP5Ei0kdPOlLZudD | [
"S",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
16,
16
] | 8 | 2 | [
[
0.16265979409217834,
0.3253195881843567,
0.25
],
[
0.8373401761054993,
0.6746804118156433,
0.75
],
[
0.8373401761054993,
0.16265979409217834,
0.75
],
[
0.16265979409217834,
0.8373401761054993,
0.25
],
[
0.6746804118156433,
0.8373401761054993,... | {
"a": 5.683236122131348,
"b": 5.683236122131348,
"c": 4.886528015136719,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ta3S | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_320246 | [
"Zn",
"As"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
33,
33,
33,
33
] | 16 | 2 | [
[
0.24987605214118958,
0.34861019253730774,
0.75
],
[
0.2501239478588104,
0.15138979256153107,
0.25
],
[
0.7498760223388672,
0.15138979256153107,
0.25
],
[
0.7501239776611328,
0.34861019253730774,
0.75
],
[
0,
0.05355897918343544,
0.75
],... | {
"a": 4.974239349365234,
"b": 11.444397926330566,
"c": 4.8762288093566895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Zn3As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320260 | [
"H",
"Na"
] | [
11,
11,
11,
11,
11,
11,
1,
1
] | 8 | 2 | [
[
0.17422285676002502,
0.34844571352005005,
0.25
],
[
0.8257771730422974,
0.65155428647995,
0.75
],
[
0.8257771730422974,
0.17422285676002502,
0.75
],
[
0.17422285676002502,
0.8257771730422974,
0.25
],
[
0.65155428647995,
0.8257771730422974,
... | {
"a": 6.261054039001465,
"b": 6.261054039001465,
"c": 4.937560081481934,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Na3H | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320275 | [
"Sb",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
51,
51
] | 8 | 2 | [
[
0.17294031381607056,
0.3458806276321411,
0.25
],
[
0.8270596861839294,
0.6541193723678589,
0.75
],
[
0.8270596861839294,
0.17294031381607056,
0.75
],
[
0.17294031381607056,
0.8270596861839294,
0.25
],
[
0.6541193723678589,
0.8270596861839294,... | {
"a": 6.975196838378906,
"b": 6.975196838378906,
"c": 5.7268781661987305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Nd3Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320294 | [
"Y",
"Pb"
] | [
39,
39,
39,
39,
39,
39,
82,
82
] | 8 | 2 | [
[
0.17097368836402893,
0.34194737672805786,
0.25
],
[
0.8290262818336487,
0.6580526232719421,
0.75
],
[
0.8290262818336487,
0.17097368836402893,
0.75
],
[
0.17097368836402893,
0.8290262818336487,
0.25
],
[
0.6580526232719421,
0.8290262818336487... | {
"a": 6.481196880340576,
"b": 6.481196880340576,
"c": 5.274947166442871,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320312 | [
"Pd",
"Pt"
] | [
46,
46,
46,
46,
46,
46,
78,
78
] | 8 | 2 | [
[
0.167059987783432,
0.334119975566864,
0.25
],
[
0.8329399824142456,
0.665880024433136,
0.75
],
[
0.8329399824142456,
0.167059987783432,
0.75
],
[
0.167059987783432,
0.8329399824142456,
0.25
],
[
0.665880024433136,
0.8329399824142456,
0.25... | {
"a": 5.4903130531311035,
"b": 5.4903130531311035,
"c": 4.539327144622803,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pd3Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320324 | [
"Br",
"Ag"
] | [
47,
47,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17935362458229065,
0.3587072491645813,
0.25
],
[
0.8206464052200317,
0.6412927508354187,
0.75
],
[
0.8206464052200317,
0.17935362458229065,
... | {
"a": 7.2115349769592285,
"b": 7.2115349769592285,
"c": 4.30922794342041,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AgBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_320339 | [
"Ga",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
31,
31
] | 8 | 2 | [
[
0.17595037817955017,
0.35190075635910034,
0.25
],
[
0.8240495920181274,
0.6480992436408997,
0.75
],
[
0.8240495920181274,
0.17595037817955017,
0.75
],
[
0.17595037817955017,
0.8240495920181274,
0.25
],
[
0.6480992436408997,
0.8240495920181274... | {
"a": 6.978917121887207,
"b": 6.978917121887207,
"c": 5.3780388832092285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Ga | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320354 | [
"Pr",
"Th"
] | [
59,
59,
90,
90,
90,
90,
90,
90
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16578297317028046,
0.3315659463405609,
0.25
],
[
0.8342170119285583,
0.6684340238571167,
0.75
],
[
0.8342170119285583,
0.16578297317028046,
... | {
"a": 7.187650203704834,
"b": 7.187650203704834,
"c": 5.967411041259766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PrTh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_sfBbxw36P1-CPbD3lOCuOGHTu8DS | [
"Ru",
"Er"
] | [
68,
68,
68,
68,
68,
68,
44,
44
] | 8 | 2 | [
[
0.17821747064590454,
0.3564349412918091,
0.25
],
[
0.8217825293540955,
0.6435650587081909,
0.75
],
[
0.8217825293540955,
0.17821747064590454,
0.75
],
[
0.17821747064590454,
0.8217825293540955,
0.25
],
[
0.6435650587081909,
0.8217825293540955,... | {
"a": 6.724299907684326,
"b": 6.724299907684326,
"c": 4.841986656188965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Er3Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320394 | [
"O",
"Ni"
] | [
28,
28,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.20401225984096527,
0.40802451968193054,
0.25
],
[
0.7959877252578735,
0.5919755101203918,
0.75
],
[
0.7959877252578735,
0.20401225984096527,... | {
"a": 5.060760498046875,
"b": 5.060760498046875,
"c": 3.41538405418396,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_320428 | [
"Hf",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
72,
72
] | 8 | 2 | [
[
0.17411841452121735,
0.3482368290424347,
0.25
],
[
0.8258816003799438,
0.6517631411552429,
0.75
],
[
0.8258816003799438,
0.17411841452121735,
0.75
],
[
0.17411841452121735,
0.8258816003799438,
0.25
],
[
0.6517631411552429,
0.8258816003799438,... | {
"a": 7.6108245849609375,
"b": 7.6108245849609375,
"c": 6.002823829650879,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ac3Hf | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320445 | [
"Ba",
"Hg"
] | [
56,
56,
56,
56,
56,
56,
80,
80
] | 8 | 2 | [
[
0.1757998764514923,
0.3515997529029846,
0.25
],
[
0.8242001533508301,
0.6484002470970154,
0.75
],
[
0.8242001533508301,
0.1757998764514923,
0.75
],
[
0.1757998764514923,
0.8242001533508301,
0.25
],
[
0.6484002470970154,
0.8242001533508301,
... | {
"a": 8.056001663208008,
"b": 8.056001663208008,
"c": 6.190780162811279,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ba3Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320462 | [
"Be",
"Cr"
] | [
4,
4,
4,
4,
4,
4,
24,
24
] | 8 | 2 | [
[
0.16369213163852692,
0.32738426327705383,
0.25
],
[
0.8363078832626343,
0.6726157665252686,
0.75
],
[
0.8363078832626343,
0.16369213163852692,
0.75
],
[
0.16369213163852692,
0.8363078832626343,
0.25
],
[
0.6726157665252686,
0.8363078832626343... | {
"a": 4.639805316925049,
"b": 4.639805316925049,
"c": 3.7746429443359375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Be3Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320477 | [
"Si",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
14,
14
] | 8 | 2 | [
[
0.18247000873088837,
0.36494001746177673,
0.25
],
[
0.8175299763679504,
0.6350599527359009,
0.75
],
[
0.8175299763679504,
0.18247000873088837,
0.75
],
[
0.18247000873088837,
0.8175299763679504,
0.25
],
[
0.6350599527359009,
0.8175299763679504... | {
"a": 7.93499755859375,
"b": 7.93499755859375,
"c": 5.7973952293396,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ba3Si | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320492 | [
"Be",
"Ru"
] | [
4,
4,
44,
44,
44,
44,
44,
44
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17349441349506378,
0.34698882699012756,
0.25
],
[
0.8265056014060974,
0.65301114320755,
0.75
],
[
0.8265056014060974,
0.17349441349506378,
... | {
"a": 5.303412437438965,
"b": 5.303412437438965,
"c": 4.2011637687683105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BeRu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_sKQI_3ymU1vZGddCXMYMx-XcDIY5 | [
"Be",
"I"
] | [
4,
4,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.22841545939445496,
0.4568309187889099,
0.25
],
[
0.7715845108032227,
0.5431690812110901,
0.75
],
[
0.7715845108032227,
0.22841545939445496,
... | {
"a": 11.66085433959961,
"b": 11.66085433959961,
"c": 3.3442234992980957,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BeI3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_320521 | [
"Si",
"Ge"
] | [
14,
14,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1697767972946167,
0.3395535945892334,
0.25
],
[
0.8302232027053833,
0.6604464054107666,
0.75
],
[
0.8302232027053833,
0.1697767972946167,
... | {
"a": 5.887730598449707,
"b": 5.887730598449707,
"c": 4.841516971588135,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SiGe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320536 | [
"Nb",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
41,
41
] | 8 | 2 | [
[
0.17376072704792023,
0.34752145409584045,
0.25
],
[
0.826239287853241,
0.6524785757064819,
0.75
],
[
0.826239287853241,
0.17376072704792023,
0.75
],
[
0.17376072704792023,
0.826239287853241,
0.25
],
[
0.6524785757064819,
0.826239287853241,
... | {
"a": 7.025538444519043,
"b": 7.025538444519043,
"c": 5.64424991607666,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pr3Nb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320552 | [
"Rh",
"Np"
] | [
93,
93,
45,
45,
45,
45,
45,
45
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16645996272563934,
0.3329199254512787,
0.25
],
[
0.8335400223731995,
0.6670800447463989,
0.75
],
[
0.8335400223731995,
0.16645996272563934,
... | {
"a": 5.660838603973389,
"b": 5.660838603973389,
"c": 4.626760959625244,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NpRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320578 | [
"Na",
"I"
] | [
11,
11,
11,
11,
11,
11,
53,
53
] | 8 | 2 | [
[
0.16072574257850647,
0.32145148515701294,
0.25
],
[
0.8392742872238159,
0.6785485148429871,
0.75
],
[
0.8392742872238159,
0.16072574257850647,
0.75
],
[
0.16072574257850647,
0.8392742872238159,
0.25
],
[
0.6785485148429871,
0.8392742872238159... | {
"a": 6.981899738311768,
"b": 6.981899738311768,
"c": 5.583666801452637,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Na3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_320596 | [
"Cr",
"Au"
] | [
24,
24,
24,
24,
24,
24,
79,
79
] | 8 | 2 | [
[
0.1464843451976776,
0.2929686903953552,
0.25
],
[
0.853515625,
0.7070313096046448,
0.75
],
[
0.853515625,
0.1464843451976776,
0.75
],
[
0.1464843451976776,
0.853515625,
0.25
],
[
0.7070313096046448,
0.853515625,
0.25
],
[
0.292968... | {
"a": 5.362948417663574,
"b": 5.362948417663574,
"c": 4.11060094833374,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Cr3Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320614 | [
"In",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
49,
49
] | 8 | 2 | [
[
0.16663101315498352,
0.33326202630996704,
0.25
],
[
0.8333690166473389,
0.666737973690033,
0.75
],
[
0.8333690166473389,
0.16663101315498352,
0.75
],
[
0.16663101315498352,
0.8333690166473389,
0.25
],
[
0.666737973690033,
0.8333690166473389,
... | {
"a": 6.250720500946045,
"b": 6.250720500946045,
"c": 5.117973804473877,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Hf3In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_sQQMT7ZbZAnedEdwEdMkoZfX17gO | [
"S",
"Pd"
] | [
46,
46,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17306403815746307,
0.8269359469413757,
0.25
],
[
0.8269359469413757,
0.17306403815746307,
0.75
],
[
0.34612807631492615,
0.17306403815746307... | {
"a": 6.870086669921875,
"b": 6.870086669921875,
"c": 3.2886557579040527,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PdS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:NOMAD_eXw9_FrtYQQ5reENeJaAFUiZcXBg | [
"Al",
"I"
] | [
13,
13,
13,
13,
13,
13,
53,
53
] | 8 | 2 | [
[
0.13435058295726776,
0.2687011659145355,
0.25
],
[
0.865649402141571,
0.7312988638877869,
0.75
],
[
0.865649402141571,
0.13435058295726776,
0.75
],
[
0.13435058295726776,
0.865649402141571,
0.25
],
[
0.7312988638877869,
0.865649402141571,
... | {
"a": 7.82406759262085,
"b": 7.82406759262085,
"c": 3.953291416168213,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Al3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_cIPXIj5vDHMzXIZX_qI_6TLXWfPd | [
"K",
"Cr"
] | [
19,
19,
24,
24,
24,
24,
24,
24
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.0987919494509697,
0.1975838989019394,
0.75
],
[
0.9012080430984497,
0.8024160861968994,
0.25
],
[
0.9012080430984497,
0.0987919494509697,
... | {
"a": 7.894235134124756,
"b": 7.894235134124756,
"c": 3.829641342163086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KCr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_OyGCmPUh0KE06Nj6Et7izqjzRJ5Z | [
"Si",
"I"
] | [
14,
14,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.22099557518959045,
0.4419911503791809,
0.25
],
[
0.7790044546127319,
0.5580088496208191,
0.75
],
[
0.7790044546127319,
0.22099557518959045,
... | {
"a": 11.188431739807129,
"b": 11.188431739807129,
"c": 3.6421239376068115,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SiI3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_DkbCJgjvxs1NOjuPk0nGwJCe6gai | [
"Br",
"U"
] | [
92,
92,
92,
92,
92,
92,
35,
35
] | 8 | 2 | [
[
0.16715693473815918,
0.33431386947631836,
0.25
],
[
0.8328430652618408,
0.6656861305236816,
0.75
],
[
0.8328430652618408,
0.16715693473815918,
0.75
],
[
0.16715693473815918,
0.8328430652618408,
0.25
],
[
0.6656861305236816,
0.8328430652618408... | {
"a": 5.942990779876709,
"b": 5.942990779876709,
"c": 5.270245552062988,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | U3Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_320793 | [
"Ru",
"Bi"
] | [
83,
83,
44,
44,
44,
44,
44,
44
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15919160842895508,
0.31838321685791016,
0.25
],
[
0.8408083915710449,
0.6816167831420898,
0.75
],
[
0.8408083915710449,
0.15919160842895508,... | {
"a": 5.800642490386963,
"b": 5.800642490386963,
"c": 4.507419109344482,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BiRu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320823 | [
"Y",
"Pb"
] | [
39,
39,
82,
82,
82,
82,
82,
82
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1668066531419754,
0.3336133062839508,
0.25
],
[
0.8331933617591858,
0.6663866639137268,
0.75
],
[
0.8331933617591858,
0.1668066531419754,
... | {
"a": 6.705857276916504,
"b": 6.705857276916504,
"c": 5.685031890869141,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YPb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320853 | [
"O",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
8,
8
] | 8 | 2 | [
[
0.2076161801815033,
0.4152323603630066,
0.25
],
[
0.7923837900161743,
0.5847676396369934,
0.75
],
[
0.7923837900161743,
0.2076161801815033,
0.75
],
[
0.2076161801815033,
0.7923837900161743,
0.25
],
[
0.5847676396369934,
0.7923837900161743,
... | {
"a": 8.57282829284668,
"b": 8.57282829284668,
"c": 3.2116539478302,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Gd3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_ZoFIIydpX02RCdyhujxE60ksZT_0 | [
"Y",
"Nb"
] | [
39,
39,
41,
41,
41,
41,
41,
41
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.14622005820274353,
0.29244011640548706,
0.75
],
[
0.8537799119949341,
0.7075598835945129,
0.25
],
[
0.8537799119949341,
0.14622005820274353,... | {
"a": 6.322298049926758,
"b": 6.322298049926758,
"c": 5.030069828033447,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YNb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320886 | [
"Ti",
"Pd"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
46,
46,
46,
46
] | 16 | 2 | [
[
0.7314682602882385,
0.8829994201660156,
0.75
],
[
0.2685317397117615,
0.11700057983398438,
0.25
],
[
0.7314682602882385,
0.11700057983398438,
0.25
],
[
0.2685317397117615,
0.8829994201660156,
0.75
],
[
0.5,
0.6008259654045105,
0.75
],
... | {
"a": 6.229121208190918,
"b": 9.277750968933105,
"c": 4.499666213989258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ti3Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320894 | [
"Mn",
"Y"
] | [
39,
39,
39,
39,
39,
39,
25,
25
] | 8 | 2 | [
[
0.17480376362800598,
0.34960752725601196,
0.25
],
[
0.8251962661743164,
0.650392472743988,
0.75
],
[
0.8251962661743164,
0.17480376362800598,
0.75
],
[
0.17480376362800598,
0.8251962661743164,
0.25
],
[
0.650392472743988,
0.8251962661743164,
... | {
"a": 6.864622592926025,
"b": 6.864622592926025,
"c": 5.2378621101379395,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3Mn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_O-GjtxBGL5ZsyfH9wCig7GqYCDXn | [
"O",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
8,
8
] | 8 | 2 | [
[
0.2062646746635437,
0.4125293493270874,
0.25
],
[
0.7937353253364563,
0.5874706506729126,
0.75
],
[
0.7937353253364563,
0.2062646746635437,
0.75
],
[
0.2062646746635437,
0.7937353253364563,
0.25
],
[
0.5874706506729126,
0.7937353253364563,
... | {
"a": 8.541049003601074,
"b": 8.541049003601074,
"c": 3.308246612548828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pm3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_320926 | [
"Ag",
"Dy"
] | [
66,
66,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16016019880771637,
0.32032039761543274,
0.25
],
[
0.8398398160934448,
0.6796795725822449,
0.75
],
[
0.8398398160934448,
0.16016019880771637,... | {
"a": 6.051687240600586,
"b": 6.051687240600586,
"c": 4.841301918029785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | DyAg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320943 | [
"Ce",
"Gd"
] | [
58,
58,
58,
58,
58,
58,
64,
64
] | 8 | 2 | [
[
0.1676294058561325,
0.335258811712265,
0.25
],
[
0.8323705792427063,
0.6647412180900574,
0.75
],
[
0.8323705792427063,
0.1676294058561325,
0.75
],
[
0.1676294058561325,
0.8323705792427063,
0.25
],
[
0.6647412180900574,
0.8323705792427063,
... | {
"a": 7.449397563934326,
"b": 7.449397563934326,
"c": 6.025414943695068,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ce3Gd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_320957 | [
"F",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
9,
9
] | 8 | 2 | [
[
0.19451722502708435,
0.3890344500541687,
0.25
],
[
0.805482804775238,
0.6109655499458313,
0.75
],
[
0.805482804775238,
0.19451722502708435,
0.75
],
[
0.19451722502708435,
0.805482804775238,
0.25
],
[
0.6109655499458313,
0.805482804775238,
... | {
"a": 8.544290542602539,
"b": 8.544290542602539,
"c": 4.08522891998291,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ac3F | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_320971 | [
"Ti",
"Pt"
] | [
22,
22,
22,
22,
22,
22,
78,
78
] | 8 | 2 | [
[
0.17211833596229553,
0.34423667192459106,
0.25
],
[
0.8278816938400269,
0.6557633280754089,
0.75
],
[
0.8278816938400269,
0.17211833596229553,
0.75
],
[
0.17211833596229553,
0.8278816938400269,
0.25
],
[
0.6557633280754089,
0.8278816938400269... | {
"a": 5.580902099609375,
"b": 5.580902099609375,
"c": 4.781706809997559,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti3Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_321004 | [
"Ru",
"In"
] | [
49,
49,
49,
49,
49,
49,
44,
44
] | 8 | 2 | [
[
0.17184536159038544,
0.3436907231807709,
0.25
],
[
0.8281546235084534,
0.6563093066215515,
0.75
],
[
0.8281546235084534,
0.17184536159038544,
0.75
],
[
0.17184536159038544,
0.8281546235084534,
0.25
],
[
0.6563093066215515,
0.8281546235084534,... | {
"a": 5.988594055175781,
"b": 5.988594055175781,
"c": 5.000092029571533,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | In3Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_321020 | [
"Eu",
"Hf"
] | [
63,
63,
63,
63,
63,
63,
72,
72
] | 8 | 2 | [
[
0.1738962084054947,
0.3477924168109894,
0.25
],
[
0.8261038064956665,
0.6522075533866882,
0.75
],
[
0.8261038064956665,
0.1738962084054947,
0.75
],
[
0.1738962084054947,
0.8261038064956665,
0.25
],
[
0.6522075533866882,
0.8261038064956665,
... | {
"a": 7.320552349090576,
"b": 7.320552349090576,
"c": 5.790403842926025,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Eu3Hf | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_321040 | [
"Cd",
"Ir"
] | [
48,
48,
77,
77,
77,
77,
77,
77
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16345927119255066,
0.3269185423851013,
0.25
],
[
0.836540699005127,
0.6730814576148987,
0.75
],
[
0.836540699005127,
0.16345927119255066,
... | {
"a": 5.620217800140381,
"b": 5.620217800140381,
"c": 4.583783149719238,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CdIr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_321057 | [
"Gd",
"Np"
] | [
64,
64,
64,
64,
64,
64,
93,
93
] | 8 | 2 | [
[
0.1689307540655136,
0.3378615081310272,
0.25
],
[
0.8310692310333252,
0.6621384620666504,
0.75
],
[
0.8310692310333252,
0.1689307540655136,
0.75
],
[
0.1689307540655136,
0.8310692310333252,
0.25
],
[
0.6621384620666504,
0.8310692310333252,
... | {
"a": 7.13230562210083,
"b": 7.13230562210083,
"c": 5.687908172607422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Gd3Np | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_321074 | [
"Tm",
"Hf"
] | [
69,
69,
72,
72,
72,
72,
72,
72
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16200919449329376,
0.3240183889865875,
0.25
],
[
0.8379908204078674,
0.6759815812110901,
0.75
],
[
0.8379908204078674,
0.16200919449329376,
... | {
"a": 6.536229133605957,
"b": 6.536229133605957,
"c": 5.113203048706055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmHf3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_321090 | [
"V",
"U"
] | [
92,
92,
23,
23,
23,
23,
23,
23
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16360950469970703,
0.32721900939941406,
0.25
],
[
0.836390495300293,
0.6727809906005859,
0.75
],
[
0.836390495300293,
0.16360950469970703,
... | {
"a": 5.29922342300415,
"b": 5.29922342300415,
"c": 5.1549201011657715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | UV3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.