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_338152 | [
"B",
"Ga"
] | [
31,
5
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.7100892066955566,
"b": 2.7100892066955566,
"c": 3.246612071990967,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | GaB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338168 | [
"Tc",
"Ru"
] | [
43,
44
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.7158238887786865,
"b": 2.7158238887786865,
"c": 3.8432559967041016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TcRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338196 | [
"Al",
"Pu"
] | [
94,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.041663408279419,
"b": 3.041663408279419,
"c": 4.631793975830078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PuAl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_5BU6Tq4VfQV1kInPmSuCQZwSkglo | [
"Co",
"Hg"
] | [
27,
80
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.8874588012695312,
"b": 2.8874588012695312,
"c": 3.8033134937286377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CoHg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338249 | [
"Nb",
"Er"
] | [
68,
41
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.04579496383667,
"b": 3.04579496383667,
"c": 4.911141872406006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ErNb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338269 | [
"Cd",
"La"
] | [
57,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4539809226989746,
"b": 3.4539809226989746,
"c": 4.794784069061279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | LaCd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_JCtesrlwbii99jvwBDO9WW8AnvVR | [
"Mn",
"Tb"
] | [
65,
25
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3702163696289062,
"b": 3.3702163696289062,
"c": 3.7538959980010986,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TbMn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338314 | [
"As",
"Br"
] | [
33,
35
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2444331645965576,
"b": 3.2444331645965576,
"c": 4.225413799285889,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | AsBr | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_338350 | [
"Pm",
"Tm"
] | [
61,
69
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.549435615539551,
"b": 3.549435615539551,
"c": 5.019659996032715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PmTm | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_wdLPAGXeHlLzdtkWQoNfPzJNDC7d | [
"Li",
"Np"
] | [
3,
93
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.4983887672424316,
"b": 2.4983887672424316,
"c": 5.284443378448486,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | LiNp | general_inorganic | true | 1 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_338395 | [
"Y",
"Ho"
] | [
39,
67
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.542003870010376,
"b": 3.542003870010376,
"c": 5.010625839233398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | YHo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_-ulpVEkLfSLBn7T_z6xo_XxxcdTG | [
"Ag",
"Pu"
] | [
94,
47
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1138529777526855,
"b": 3.1138529777526855,
"c": 4.685174942016602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PuAg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_oDZffu094KJ4wBriBUX9owa1DL5m | [
"Nb",
"Ba"
] | [
56,
41
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.138786792755127,
"b": 3.138786792755127,
"c": 5.708439826965332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | BaNb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Kd60rYFI8fc2P-6PLnvXDeXKo2Gy | [
"Y",
"Lu"
] | [
39,
71
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5246505737304688,
"b": 3.5246505737304688,
"c": 4.9826226234436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | YLu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338493 | [
"Eu",
"Ir"
] | [
63,
77
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1240434646606445,
"b": 3.1240434646606445,
"c": 4.072360038757324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | EuIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_zntxBj34mjAeWp3OPA-bIx44aL_9 | [
"Li",
"Sc"
] | [
3,
21
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.0871822834014893,
"b": 3.0871822834014893,
"c": 4.451821804046631,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | LiSc | general_inorganic | true | 1 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_338533 | [
"W",
"U"
] | [
92,
74
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.694366455078125,
"b": 2.694366455078125,
"c": 5.085202217102051,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | UW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_P4g1SRxLsAWnm1s_eaZOp6kET1GD | [
"As",
"La"
] | [
57,
33
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7423291206359863,
"b": 3.7423291206359863,
"c": 3.7423291206359863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338632 | [
"La",
"W"
] | [
57,
74
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.879551410675049,
"b": 2.879551410675049,
"c": 5.377842903137207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | LaW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338690 | [
"Ti",
"Lu"
] | [
71,
22
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.181363105773926,
"b": 3.181363105773926,
"c": 4.391439914703369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | LuTi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338725 | [
"Mn",
"Nd"
] | [
60,
25
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.430840492248535,
"b": 3.430840492248535,
"c": 3.9619410037994385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NdMn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_8N4Nohkb2j8L4eQ1mXsM67-ayPwV | [
"Fe",
"Tl"
] | [
81,
26
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.186908483505249,
"b": 3.186908483505249,
"c": 3.5561718940734863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TlFe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338793 | [
"Dy",
"Ac"
] | [
89,
66
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.806514263153076,
"b": 3.806514263153076,
"c": 5.135186195373535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | AcDy | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338813 | [
"W",
"Hg"
] | [
80,
74
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.829037666320801,
"b": 2.829037666320801,
"c": 4.510263919830322,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | HgW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338840 | [
"Zr",
"Pu"
] | [
94,
40
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.690793037414551,
"b": 2.690793037414551,
"c": 5.400763988494873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PuZr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338859 | [
"Rh",
"Os"
] | [
76,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.6893770694732666,
"b": 2.6893770694732666,
"c": 3.8911080360412598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | OsRh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338885 | [
"K",
"Mo"
] | [
19,
42
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.712395191192627,
"b": 2.712395191192627,
"c": 6.172770977020264,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | KMo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_DJOIE1gfLQoxGljJ-LHszORAgvSL | [
"Y",
"Gd"
] | [
64,
39
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.55419921875,
"b": 3.55419921875,
"c": 5.024764537811279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | GdY | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338940 | [
"Cu",
"Hf"
] | [
72,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9536688327789307,
"b": 2.9536688327789307,
"c": 3.782533884048462,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | HfCu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338973 | [
"Hg",
"Tl"
] | [
81,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.419504404067993,
"b": 3.419504404067993,
"c": 4.675821781158447,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TlHg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_338991 | [
"Hf",
"W"
] | [
72,
74
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.8455448150634766,
"b": 2.8455448150634766,
"c": 4.606138229370117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | HfW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_aU0Ms9tmOiDFmAwGZdna8i4wVDCY | [
"Ir",
"Bi"
] | [
83,
77
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.300723075866699,
"b": 3.300723075866699,
"c": 3.77773380279541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | BiIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_mOfyFK80BXTVephxheCcUAwmCsMf | [
"Y",
"Tb"
] | [
65,
39
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.564495086669922,
"b": 3.564495086669922,
"c": 5.041229248046875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TbY | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_339070 | [
"Cr",
"Yb"
] | [
70,
24
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.511396884918213,
"b": 3.511396884918213,
"c": 3.965756893157959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | YbCr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_339093 | [
"Rb",
"Ir"
] | [
37,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.8843395709991455,
"b": 2.8843395709991455,
"c": 5.541234970092773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | RbIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_339121 | [
"Mg",
"Ti"
] | [
12,
22
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9115872383117676,
"b": 2.9115872383117676,
"c": 4.53532600402832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MgTi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_339150 | [
"W",
"Pt"
] | [
78,
74
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.748399257659912,
"b": 2.748399257659912,
"c": 4.118964195251465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PtW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_aJuXn_MZGjrwSzxzLxGV4V8C0Mv2 | [
"N",
"K"
] | [
19,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9651620388031006,
"b": 2.9651620388031006,
"c": 3.853764772415161,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | KN | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_339200 | [
"Ca",
"Np"
] | [
20,
93
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.3855466842651367,
"b": 3.3855466842651367,
"c": 5.449114799499512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CaNp | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_339221 | [
"Al",
"In"
] | [
13,
49
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1395082473754883,
"b": 3.1395082473754883,
"c": 4.454912185668945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | AlIn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_339252 | [
"Li",
"Al"
] | [
3,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.7535250186920166,
"b": 2.7535250186920166,
"c": 4.127386093139648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | LiAl | general_inorganic | true | 1 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_339287 | [
"Sb",
"Eu"
] | [
63,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7020556926727295,
"b": 3.7020556926727295,
"c": 4.387845039367676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | EuSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_K5YI6NMNZpi-D6dhFsz-VWyAoxLq | [
"Si",
"Zr"
] | [
40,
14
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0171985626220703,
"b": 3.0171985626220703,
"c": 3.9243595600128174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ZrSi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_mZoen1w7BtNayCKaOeMQBQPu4n1J | [
"K",
"Re"
] | [
19,
75
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.6468377113342285,
"b": 2.6468377113342285,
"c": 5.904053211212158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | KRe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_339335 | [
"Si",
"Sm"
] | [
62,
14
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3438796997070312,
"b": 3.3438796997070312,
"c": 4.081850051879883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | SmSi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_wejv20JTYfa66eC7FeFPKW6uHIDu | [
"Br",
"Pb"
] | [
82,
35
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5824108123779297,
"b": 3.5824108123779297,
"c": 4.6648173332214355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PbBr | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_339398 | [
"Rb",
"Cd"
] | [
37,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.638789415359497,
"b": 3.638789415359497,
"c": 5.571866035461426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | RbCd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_339416 | [
"Pm",
"Ho"
] | [
61,
67
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5583646297454834,
"b": 3.5583646297454834,
"c": 5.061438083648682,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PmHo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_pCbA7PZZucZ7JL3FWI0AC-F6lJh9 | [
"Cl",
"Tm"
] | [
69,
17,
17,
17
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.338550567626953,
"b": 4.338550567626953,
"c": 4.338550567626953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_ebsJ7nUUXj1AdzfgKdjqem9OfKBz | [
"Pm",
"Ac"
] | [
89,
61,
61,
61
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.255213737487793,
"b": 5.255213737487793,
"c": 5.255213737487793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcPm3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_342950 | [
"Pm",
"Ir"
] | [
61,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.087591171264648,
"b": 4.087591171264648,
"c": 4.087591171264648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmIr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_342968 | [
"Zn",
"Ta"
] | [
73,
73,
73,
30
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.098379135131836,
"b": 4.098379135131836,
"c": 4.098379135131836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ta3Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_342986 | [
"Al",
"Eu"
] | [
63,
63,
63,
13
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.079953193664551,
"b": 5.079953193664551,
"c": 5.079953193664551,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Eu3Al | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343001 | [
"V",
"In"
] | [
23,
23,
23,
49
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.925344944000244,
"b": 3.925344944000244,
"c": 3.925344944000244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | V3In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343051 | [
"F",
"Eu"
] | [
63,
63,
63,
9
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.9305877685546875,
"b": 4.9305877685546875,
"c": 4.9305877685546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Eu3F | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_343065 | [
"Se",
"Gd"
] | [
64,
34,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.465890884399414,
"b": 4.465890884399414,
"c": 4.465890884399414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343081 | [
"Si",
"Eu"
] | [
63,
14,
14,
14
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.205309867858887,
"b": 4.205309867858887,
"c": 4.205309867858887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuSi3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Cj6OKcpOjzHJCcW7vHIMpP5N3L-A | [
"Ca",
"V"
] | [
20,
20,
20,
23
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.098495006561279,
"b": 5.098495006561279,
"c": 5.098495006561279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3V | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343146 | [
"Cs",
"Ce"
] | [
55,
55,
55,
58
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.82297420501709,
"b": 6.82297420501709,
"c": 6.82297420501709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cs3Ce | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343160 | [
"Ti",
"Mn"
] | [
22,
22,
22,
25
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.9728150367736816,
"b": 3.9728150367736816,
"c": 3.9728150367736816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ti3Mn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343174 | [
"Er",
"Pu"
] | [
68,
68,
68,
94
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.892255783081055,
"b": 4.892255783081055,
"c": 4.892255783081055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Er3Pu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343206 | [
"In",
"Pm"
] | [
61,
61,
61,
49
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.983490943908691,
"b": 4.983490943908691,
"c": 4.983490943908691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pm3In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343217 | [
"C",
"Np"
] | [
93,
93,
93,
6
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.9456090927124023,
"b": 3.9456090927124023,
"c": 3.9456090927124023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Np3C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343231 | [
"Rb",
"Tm"
] | [
37,
69,
69,
69
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.23482608795166,
"b": 5.23482608795166,
"c": 5.23482608795166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbTm3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_qge-Iie0BF6hUSKtaptdOaH4QLuq | [
"Hg",
"Ac"
] | [
89,
80,
80,
80
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.838555812835693,
"b": 4.838555812835693,
"c": 4.838555812835693,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcHg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343263 | [
"Cr",
"Tb"
] | [
65,
65,
65,
24
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.764132976531982,
"b": 4.764132976531982,
"c": 4.764132976531982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tb3Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343281 | [
"Ga",
"Pr"
] | [
59,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.37880802154541,
"b": 4.37880802154541,
"c": 4.37880802154541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrGa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343298 | [
"Re",
"Au"
] | [
75,
79,
79,
79
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.030239105224609,
"b": 4.030239105224609,
"c": 4.030239105224609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ReAu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343333 | [
"Dy",
"U"
] | [
66,
92,
92,
92
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.531834125518799,
"b": 4.531834125518799,
"c": 4.531834125518799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyU3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343363 | [
"Ti",
"Ho"
] | [
67,
22,
22,
22
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.290779113769531,
"b": 4.290779113769531,
"c": 4.290779113769531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoTi3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343377 | [
"H",
"Ge"
] | [
32,
1,
1,
1
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.039551019668579,
"b": 3.039551019668579,
"c": 3.039551019668579,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GeH3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343393 | [
"As",
"Au"
] | [
33,
79,
79,
79
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.11870002746582,
"b": 4.11870002746582,
"c": 4.11870002746582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AsAu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343411 | [
"Ru",
"Sm"
] | [
62,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.06288480758667,
"b": 4.06288480758667,
"c": 4.06288480758667,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmRu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343443 | [
"Er",
"Lu"
] | [
68,
68,
68,
71
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.9204511642456055,
"b": 4.9204511642456055,
"c": 4.9204511642456055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Er3Lu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343458 | [
"Cu",
"Os"
] | [
29,
29,
29,
76
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.676624059677124,
"b": 3.676624059677124,
"c": 3.676624059677124,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cu3Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_AKT1KEdcMh9Tf5ybRjyeM5NDveoe | [
"Ge",
"Zr"
] | [
40,
32,
32,
32
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.207396030426025,
"b": 4.207396030426025,
"c": 4.207396030426025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrGe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343490 | [
"Dy",
"Hg"
] | [
66,
80,
80,
80
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.577085018157959,
"b": 4.577085018157959,
"c": 4.577085018157959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyHg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_FF6J669uiu7xJuVv8D2wwQJ2vB46 | [
"Co",
"Dy"
] | [
66,
27,
27,
27
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8497204780578613,
"b": 3.8497204780578613,
"c": 3.8497204780578613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyCo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343565 | [
"Cr",
"Au"
] | [
24,
79,
79,
79
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.094211578369141,
"b": 4.094211578369141,
"c": 4.094211578369141,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrAu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343581 | [
"Sr",
"Zr"
] | [
38,
40,
40,
40
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.716773986816406,
"b": 4.716773986816406,
"c": 4.716773986816406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrZr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_YfZh0kQd52jOS2fELnTy5GG_404L | [
"Cu",
"Tb"
] | [
65,
29,
29,
29
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.07311487197876,
"b": 4.07311487197876,
"c": 4.07311487197876,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbCu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343615 | [
"Mo",
"Ru"
] | [
42,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.842272996902466,
"b": 3.842272996902466,
"c": 3.842272996902466,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MoRu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343631 | [
"H",
"Ge"
] | [
32,
32,
32,
1
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.991044044494629,
"b": 3.991044044494629,
"c": 3.991044044494629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ge3H | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343649 | [
"Ru",
"Ir"
] | [
77,
77,
77,
44
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.8471500873565674,
"b": 3.8471500873565674,
"c": 3.8471500873565674,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ir3Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343663 | [
"P",
"Ni"
] | [
28,
28,
28,
15
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.4887049198150635,
"b": 3.4887049198150635,
"c": 3.4887049198150635,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ni3P | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343680 | [
"Eu",
"Er"
] | [
63,
63,
63,
68
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.386122226715088,
"b": 5.386122226715088,
"c": 5.386122226715088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Eu3Er | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343694 | [
"Rh",
"Ag"
] | [
47,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.890084981918335,
"b": 3.890084981918335,
"c": 3.890084981918335,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343716 | [
"O",
"Ca"
] | [
20,
20,
20,
8
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.743673801422119,
"b": 4.743673801422119,
"c": 4.743673801422119,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_343730 | [
"B",
"Er"
] | [
68,
68,
68,
5
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.436808109283447,
"b": 4.436808109283447,
"c": 4.436808109283447,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Er3B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343747 | [
"Nd",
"Pu"
] | [
60,
60,
60,
94
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.092172145843506,
"b": 5.092172145843506,
"c": 5.092172145843506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nd3Pu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_h8ecffdroN8DFvCn5chKC-cBpTJj | [
"Mg",
"Y"
] | [
39,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.662596702575684,
"b": 4.662596702575684,
"c": 4.662596702575684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YMg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343782 | [
"Cr",
"Gd"
] | [
64,
24,
24,
24
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.03721809387207,
"b": 4.03721809387207,
"c": 4.03721809387207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdCr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343802 | [
"Tc",
"Ir"
] | [
43,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8598530292510986,
"b": 3.8598530292510986,
"c": 3.8598530292510986,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TcIr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343817 | [
"Cs",
"Sm"
] | [
55,
62,
62,
62
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.357471942901611,
"b": 5.357471942901611,
"c": 5.357471942901611,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsSm3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343827 | [
"Tl",
"Ac"
] | [
89,
89,
89,
81
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.317440032958984,
"b": 5.317440032958984,
"c": 5.317440032958984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ac3Tl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343843 | [
"Hf",
"Pa"
] | [
72,
72,
72,
91
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.532578945159912,
"b": 4.532578945159912,
"c": 4.532578945159912,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Pa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343858 | [
"O",
"P"
] | [
15,
8,
8,
8
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.2282819747924805,
"b": 3.2282819747924805,
"c": 3.2282819747924805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"phosphate"
] | external_cif_tar |
tar:NOMAD_bGlLVZYuLwb1F85dIf43f4Z4BEsA | [
"N",
"Pu"
] | [
94,
94,
94,
7
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.256931781768799,
"b": 4.256931781768799,
"c": 4.256931781768799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pu3N | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_FtuaGkJYL_DCuZFcbuESzh7Q_Eqp | [
"P",
"Sb"
] | [
51,
15,
15,
15
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.155150413513184,
"b": 4.155150413513184,
"c": 4.155150413513184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SbP3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343911 | [
"Cr",
"Nd"
] | [
60,
24,
24,
24
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.082456111907959,
"b": 4.082456111907959,
"c": 4.082456111907959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdCr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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