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_452704 | [
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"In",
"Pu"
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} | 225 | PuInRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_452723 | [
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"In",
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"alpha": 90,
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} | 225 | ScIn2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_452740 | [
"Ga",
"In",
"Ba"
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"alpha": 90,
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} | 225 | BaIn2Ga | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_452751 | [
"In",
"Nd",
"Gd"
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} | 225 | NdGdIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_kg20Fg2b3VYwl3BMGaEqVQeUOyn9 | [
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] | {
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"alpha": 90,
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} | 225 | NdIn2Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_452785 | [
"Ti",
"Ni",
"In"
] | [
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49,
49,
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49,
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] | {
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"alpha": 90,
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} | 225 | TiIn2Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Hl5kXYwYuZat8X8bewWQkYQYpSmx | [
"In",
"La",
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"alpha": 90,
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} | 225 | LaEuIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_452817 | [
"Ru",
"In",
"Hf"
] | [
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49,
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] | {
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"alpha": 90,
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} | 225 | HfIn2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_452830 | [
"Cr",
"In",
"Tb"
] | [
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24,
24,
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] | {
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"alpha": 90,
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} | 225 | TbCrIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_452844 | [
"Rh",
"In",
"Nd"
] | [
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] | {
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"alpha": 90,
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} | 225 | NdIn2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_452859 | [
"Ti",
"In",
"Au"
] | [
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] | {
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} | 225 | TiIn2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_452873 | [
"Sr",
"In",
"Yb"
] | [
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] | {
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"alpha": 90,
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} | 225 | SrYbIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_HuNjFpV2JN8sCcGq6yb0IkfVXiq5 | [
"Ni",
"Rb",
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] | {
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} | 225 | RbIn2Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_452903 | [
"In",
"Er",
"Os"
] | [
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] | {
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"alpha": 90,
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} | 225 | ErIn2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_452916 | [
"Tc",
"Pd",
"In"
] | [
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46,
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] | 16 | 3 | [
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tar:NOMAD_dESFCj-xtH7oyxOaHlfIrj3r5Id5 | [
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tar:OQMD_452948 | [
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tar:OQMD_452969 | [
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tar:OQMD_452984 | [
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tar:OQMD_452999 | [
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tar:OQMD_453014 | [
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tar:OQMD_453028 | [
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tar:NOMAD_JxoC2_rBQl9juXE2evT0ZOz3oAlr | [
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tar:OQMD_453055 | [
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tar:OQMD_453069 | [
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tar:OQMD_453079 | [
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tar:OQMD_453095 | [
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} | 225 | CsLiIn2 | general_inorganic | true | 4 | null | null | null | null | [
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tar:NOMAD_BwCUoYmN8P8EZYuivh94De22JSiA | [
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tar:NOMAD_IXvOimJ9d1CCWDBPHHBgONe6nsQd | [
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tar:OQMD_453256 | [
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tar:OQMD_453286 | [
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tar:OQMD_453400 | [
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tar:OQMD_453420 | [
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tar:OQMD_453433 | [
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tar:OQMD_453462 | [
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tar:OQMD_453475 | [
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tar:NOMAD_ZFUhXBru-kGW2gPryPNB0F16lobK | [
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tar:OQMD_453505 | [
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tar:OQMD_453518 | [
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tar:NOMAD_JYeeuxlNhLfmPKbiYUfFkxKguX2K | [
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tar:OQMD_453542 | [
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tar:OQMD_453561 | [
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tar:OQMD_453574 | [
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tar:OQMD_453589 | [
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tar:NOMAD_QPHrNdBopwEa6lfQm5P8DH-phatn | [
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tar:OQMD_453632 | [
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tar:OQMD_453649 | [
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tar:OQMD_453664 | [
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tar:NOMAD_KX7rG7Wf4eCOqwCA8BYkoGoI6eDk | [
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tar:OQMD_453697 | [
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tar:OQMD_453711 | [
"B",
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} | 225 | GdIn2B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_453727 | [
"In",
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} | 225 | SmEuIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_453744 | [
"Tc",
"In",
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} | 225 | PmIn2Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_453758 | [
"Mg",
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} | 225 | TmMgIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_453768 | [
"Ti",
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49,
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} | 225 | PrTiIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_453781 | [
"Nb",
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} | 225 | DyNbIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_453804 | [
"Rb",
"Rh",
"In"
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49,
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49,
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49,
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45,
45,
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} | 225 | RbIn2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_453824 | [
"Ru",
"In",
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49,
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44,
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} | 225 | ErIn2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_453840 | [
"In",
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tar:OQMD_453857 | [
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tar:OQMD_453892 | [
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tar:OQMD_453908 | [
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tar:NOMAD__2LLr9fsJkuwUhmiPtkLwcFPNqss | [
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tar:NOMAD_51FTqLewQj-O_1rW7HjM9CQPODV5 | [
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tar:OQMD_453947 | [
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tar:OQMD_453965 | [
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tar:NOMAD_7TYi-ZxA31nPDvyTrMzbdrKcmMlj | [
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tar:OQMD_453997 | [
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tar:NOMAD_QRzP-be8HWQd4AHxArENQKKRYmZC | [
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tar:NOMAD_qY4UA3sxDwoiWa2wsTGLTSqMRI4t | [
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} | 225 | DyIn2Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_454040 | [
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} | 225 | CaIn2Ga | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Yo83lFhJOURbMhPvBrtVWiSmZMfv | [
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} | 225 | YbIn2Sn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_454066 | [
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[
0,
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[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.021642208099365,
"b": 7.021642208099365,
"c": 7.021642208099365,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | In2SiAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_454082 | [
"Al",
"Tc",
"In"
] | [
13,
13,
13,
13,
49,
49,
49,
49,
49,
49,
49,
49,
43,
43,
43,
43
] | 16 | 3 | [
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0
],
[
0,
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[
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] | {
"a": 6.652507781982422,
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"c": 6.652507781982422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AlIn2Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_454100 | [
"In",
"Ba",
"Os"
] | [
56,
56,
56,
56,
49,
49,
49,
49,
49,
49,
49,
49,
76,
76,
76,
76
] | 16 | 3 | [
[
0,
0.5,
0
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[
0,
0,
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[
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0,
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0.5
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[
0.5,
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] | {
"a": 7.310739994049072,
"b": 7.310739994049072,
"c": 7.310739994049072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaIn2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_454114 | [
"V",
"Mn",
"In"
] | [
25,
25,
25,
25,
23,
23,
23,
23,
49,
49,
49,
49,
49,
49,
49,
49
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
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[
0.5,
0.5,
0.5
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[
0.5,
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0,
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0
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[
0,
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0.5,
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0
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[
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],
[
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[
0.25,
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[
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0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 6.418434143066406,
"b": 6.418434143066406,
"c": 6.418434143066406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnVIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_FZmI33RFaMvqY34HgagQhcAoGgnA | [
"Ca",
"In",
"Pa"
] | [
20,
20,
20,
20,
91,
91,
91,
91,
49,
49,
49,
49,
49,
49,
49,
49
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
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[
0.5,
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0.5
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[
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[
0.25,
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],
[
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0.25
]
] | {
"a": 7.5875935554504395,
"b": 7.5875935554504395,
"c": 7.5875935554504395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaPaIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_fDHwSemQ9r6SyZst27LVbptsACS7 | [
"Pd",
"In",
"Gd"
] | [
64,
64,
64,
64,
49,
49,
49,
49,
49,
49,
49,
49,
46,
46,
46,
46
] | 16 | 3 | [
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0
],
[
0,
0,
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[
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] | {
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"c": 7.013883113861084,
"alpha": 90,
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} | 225 | GdIn2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_jdN5o6S3VTwa6vdoRLpMoMBz75yV | [
"In",
"Nd",
"Pa"
] | [
60,
60,
60,
60,
91,
91,
91,
91,
49,
49,
49,
49,
49,
49,
49,
49
] | 16 | 3 | [
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0,
0.5,
0
],
[
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0
],
[
0,
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[
0.25,
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[
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0.25
]
] | {
"a": 7.624759197235107,
"b": 7.624759197235107,
"c": 7.624759197235107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdPaIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_454172 | [
"Ru",
"In",
"Te"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
52,
52,
52,
52,
44,
44,
44,
44
] | 16 | 3 | [
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[
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],
[
0.25,
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0.25
],
[
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],
[
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],
[
0.75,
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],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
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],
[
0.5,
0.5,
0
],
[
0,
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],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.005136013031006,
"b": 7.005136013031006,
"c": 7.005136013031006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | In2TeRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_454204 | [
"As",
"Mo",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
42,
42,
42,
42,
33,
33,
33,
33
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
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0.25
],
[
0.75,
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0.25
],
[
0.75,
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0.25
],
[
0.75,
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],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
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],
[
0.5,
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],
[
0.5,
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],
[
0,
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],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.851078033447266,
"b": 6.851078033447266,
"c": 6.851078033447266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | In2MoAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_454219 | [
"Sr",
"Ag",
"In"
] | [
38,
38,
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
47,
47,
47,
47
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
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],
[
0.25,
0.25,
0.25
],
[
0.25,
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0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
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],
[
0.75,
0.75,
0.75
],
[
0,
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],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.388321876525879,
"b": 7.388321876525879,
"c": 7.388321876525879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrIn2Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_454232 | [
"Mn",
"In",
"La"
] | [
57,
57,
57,
57,
25,
25,
25,
25,
49,
49,
49,
49,
49,
49,
49,
49
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
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],
[
0,
0,
0
],
[
0,
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0.5
],
[
0.5,
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],
[
0.5,
0.5,
0
],
[
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],
[
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0.25
],
[
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],
[
0.25,
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[
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],
[
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0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 7.1519999504089355,
"b": 7.1519999504089355,
"c": 7.1519999504089355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaMnIn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_454248 | [
"V",
"In",
"Os"
] | [
23,
23,
23,
23,
49,
49,
49,
49,
49,
49,
49,
49,
76,
76,
76,
76
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
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0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
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0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.506328105926514,
"b": 6.506328105926514,
"c": 6.506328105926514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | VIn2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_454262 | [
"Mo",
"In",
"Hf"
] | [
72,
72,
72,
72,
49,
49,
49,
49,
49,
49,
49,
49,
42,
42,
42,
42
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
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0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.777371883392334,
"b": 6.777371883392334,
"c": 6.777371883392334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HfIn2Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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