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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-862858 | [
"Pt",
"Pa"
] | [
91,
91,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8347285985946655,
0.16527137160301208,
0.75
],
[
0.33054274320602417,
0.16527137160301208,
0.75
],
[
0.8347285985946655,
0.6694572567939758,... | {
"a": 5.725805282592773,
"b": 5.725805282592773,
"c": 5.072625160217285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PaPt3 | hard_negative | false | null | 0 | 0 | -1.111355 | true | [
"metallic"
] | null |
mp-862865 | [
"Zn",
"Pa"
] | [
91,
91,
30,
30,
30,
30,
30,
30
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14499852061271667,
0.8550015091896057,
0.25
],
[
0.8550015091896057,
0.7100029587745667,
0.75
],
[
0.28999704122543335,
0.14499852061271667,... | {
"a": 6.31967830657959,
"b": 6.31967830657959,
"c": 4.253629207611084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PaZn3 | hard_negative | false | null | 0 | 0.074006 | -0.05318 | true | [
"metallic"
] | null |
mp-862866 | [
"Te",
"Pa"
] | [
91,
91,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.82416170835495,
0.17583826184272766,
0.75
],
[
0.3516765236854553,
0.17583826184272766,
0.75
],
[
0.82416170835495,
0.6483234763145447,
... | {
"a": 6.692597389221191,
"b": 6.692597389221191,
"c": 5.82769775390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PaTe3 | hard_negative | false | null | 0 | 0.081342 | -0.47797 | true | [
"metallic"
] | null |
mp-862867 | [
"Se",
"Pa"
] | [
91,
91,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.82310950756073,
0.1768905073404312,
0.75
],
[
0.3537810146808624,
0.1768905073404312,
0.75
],
[
0.82310950756073,
0.64621901512146,
0.75... | {
"a": 6.181583404541016,
"b": 6.181583404541016,
"c": 5.200379371643066,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PaSe3 | hard_negative | false | null | 0 | 0.284186 | -0.950425 | true | [
"metallic"
] | null |
mp-862980 | [
"Al",
"Pm"
] | [
61,
61,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14066605269908905,
0.2813321053981781,
0.25
],
[
0.7186679244041443,
0.8593339323997498,
0.25
],
[
0.14066605269908905,
0.8593339323997498,
... | {
"a": 6.450852870941162,
"b": 6.450852870941162,
"c": 4.59138822555542,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmAl3 | hard_negative | false | null | 0 | 0 | -0.499184 | true | [
"metallic"
] | null |
mp-862983 | [
"Cl",
"In"
] | [
49,
49,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.7818374633789062,
0.21816250681877136,
0.75
],
[
0.4363250136375427,
0.21816250681877136,
0.75
],
[
0.7818374633789062,
0.5636749863624573,
... | {
"a": 9.58868408203125,
"b": 9.58868408203125,
"c": 3.4114468097686768,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | InCl3 | general_inorganic | false | null | 3.0122 | 0 | -1.14854 | false | [
"halide"
] | null |
mp-862984 | [
"B",
"Pm"
] | [
61,
61,
5,
5,
5,
5,
5,
5
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8932408690452576,
0.10675910860300064,
0.75
],
[
0.21351821720600128,
0.10675910860300064,
0.75
],
[
0.8932408690452576,
0.7864817976951599,... | {
"a": 5.577748775482178,
"b": 5.577748775482178,
"c": 3.4618330001831055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmB3 | hard_negative | false | null | 0 | 0 | -0.132262 | true | [
"metallic"
] | null |
mp-862985 | [
"Pm",
"Au"
] | [
61,
61,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8446398377418518,
0.1553601771593094,
0.75
],
[
0.3107203543186188,
0.1553601771593094,
0.75
],
[
0.8446398377418518,
0.6892796158790588,
... | {
"a": 6.448750972747803,
"b": 6.448750972747803,
"c": 4.723231315612793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmAu3 | hard_negative | false | null | 0 | 0 | -0.735315 | true | [
"metallic"
] | null |
mp-862986 | [
"Br",
"Pm"
] | [
61,
61,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.7908263802528381,
0.20917361974716187,
0.75
],
[
0.41834723949432373,
0.20917361974716187,
0.75
],
[
0.7908263802528381,
0.5816527605056763,... | {
"a": 10.000186920166016,
"b": 10.000186920166016,
"c": 3.871264934539795,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmBr3 | general_inorganic | false | null | 2.8814 | 0 | -2.262261 | false | [
"halide"
] | null |
mp-863026 | [
"Cl",
"Sm"
] | [
62,
62,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2099532186985016,
0.4199064373970032,
0.25
],
[
0.5800935626029968,
0.790046751499176,
0.25
],
[
0.2099532186985016,
0.790046751499176,
... | {
"a": 9.334872245788574,
"b": 9.334872245788574,
"c": 3.7086970806121826,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SmCl3 | general_inorganic | false | null | 3.4912 | 0 | -2.428302 | false | [
"halide"
] | null |
mp-863029 | [
"Cl",
"Er"
] | [
68,
68,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21674630045890808,
0.43349260091781616,
0.25
],
[
0.5665073990821838,
0.7832537293434143,
0.25
],
[
0.21674630045890808,
0.7832537293434143,... | {
"a": 9.63010311126709,
"b": 9.63010311126709,
"c": 3.532635450363159,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErCl3 | general_inorganic | false | null | 3.7739 | 0 | -2.431908 | false | [
"halide"
] | null |
mp-863035 | [
"Sb",
"Pu"
] | [
94,
94,
51,
51,
51,
51,
51,
51
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.349722683429718,
0.174861341714859,
0.75
],
[
0.8251386880874634,
0.174861341714859,
0.75
],
[
0.8251386880874634,
0.650277316570282,
0.... | {
"a": 6.458606719970703,
"b": 6.458606719970703,
"c": 5.9931254386901855,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PuSb3 | hard_negative | false | null | 0 | 0 | -0.36806 | true | [
"metallic"
] | null |
mp-863264 | [
"I",
"Tb"
] | [
65,
65,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2144766002893448,
0.4289532005786896,
0.25
],
[
0.5710468292236328,
0.7855234146118164,
0.25
],
[
0.2144766002893448,
0.7855234146118164,
... | {
"a": 11.230114936828613,
"b": 11.230114936828613,
"c": 4.008551120758057,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TbI3 | general_inorganic | false | null | 2.0929 | 0 | -1.661329 | false | [
"halide"
] | null |
mp-863648 | [
"Ca",
"Hg"
] | [
20,
20,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1624423712491989,
0.3248847424983978,
0.25
],
[
0.6751152873039246,
0.8375576138496399,
0.25
],
[
0.1624423712491989,
0.8375576138496399,
... | {
"a": 6.708505630493164,
"b": 6.708505630493164,
"c": 5.083026885986328,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaHg3 | hard_negative | false | null | 0 | 0 | -0.4227 | true | [
"metallic"
] | null |
mp-863658 | [
"Cl",
"Pm"
] | [
61,
61,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.7909985780715942,
0.20900140702724457,
0.75
],
[
0.41800281405448914,
0.20900140702724457,
0.75
],
[
0.7909985780715942,
0.5819972157478333,... | {
"a": 9.28576946258545,
"b": 9.28576946258545,
"c": 3.7432405948638916,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmCl3 | general_inorganic | false | null | 3.5137 | 0 | -2.433152 | false | [
"halide"
] | null |
mp-863677 | [
"Cu",
"Pm"
] | [
61,
61,
29,
29,
29,
29,
29,
29
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.8669837117195129,
0.13301627337932587,
0.75
],
[
0.26603254675865173,
0.13301627337932587,
0.75
],
[
0.8669837117195129,
0.7339674234390259,... | {
"a": 6.156323432922363,
"b": 6.156323432922363,
"c": 4.259158611297607,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmCu3 | hard_negative | false | null | 0 | 0 | -0.117398 | true | [
"metallic"
] | null |
mp-863682 | [
"Ga",
"Pm"
] | [
61,
61,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14136402308940887,
0.28272804617881775,
0.25
],
[
0.7172719836235046,
0.8586359620094299,
0.25
],
[
0.14136402308940887,
0.8586359620094299,... | {
"a": 6.41414737701416,
"b": 6.41414737701416,
"c": 4.512105464935303,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmGa3 | hard_negative | false | null | 0 | 0 | -0.639688 | true | [
"metallic"
] | null |
mp-863695 | [
"I",
"Pm"
] | [
61,
61,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2106187492609024,
0.4212374985218048,
0.25
],
[
0.5787624716758728,
0.7893812656402588,
0.25
],
[
0.2106187492609024,
0.7893812656402588,
... | {
"a": 11.068902969360352,
"b": 11.068902969360352,
"c": 4.095765113830566,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmI3 | general_inorganic | false | null | 2.0525 | 0 | -1.688432 | false | [
"halide"
] | null |
mp-863718 | [
"Ni",
"Pm"
] | [
61,
61,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.13850872218608856,
0.2770174443721771,
0.25
],
[
0.7229825258255005,
0.8614912629127502,
0.25
],
[
0.13850872218608856,
0.8614912629127502,
... | {
"a": 5.793264865875244,
"b": 5.793264865875244,
"c": 4.1935648918151855,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmNi3 | hard_negative | false | null | 0 | 0 | -0.142694 | true | [
"metallic"
] | null |
mp-863746 | [
"Br",
"Tb"
] | [
65,
65,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21123528480529785,
0.4224705696105957,
0.25
],
[
0.5775294303894043,
0.7887647151947021,
0.25
],
[
0.21123528480529785,
0.7887647151947021,
... | {
"a": 9.982318878173828,
"b": 9.982318878173828,
"c": 3.759467363357544,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TbBr3 | general_inorganic | false | null | 2.8564 | 0 | -2.253171 | false | [
"halide"
] | null |
mp-8644 | [
"F",
"Ba"
] | [
56,
56,
9,
9,
9,
9
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75... | {
"a": 4.455390453338623,
"b": 4.455390453338623,
"c": 6.216670036315918,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaF2 | general_inorganic | false | null | 5.9306 | 0.136285 | -4.026116 | false | [
"halide"
] | null |
mp-864617 | [
"I",
"Nd"
] | [
60,
60,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.20945429801940918,
0.41890859603881836,
0.25
],
[
0.7905457019805908,
0.20945429801940918,
0.75
],
[
0.41890859603881836,
0.2094542980194091... | {
"a": 11.048757553100586,
"b": 11.048757553100586,
"c": 4.133538722991943,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NdI3 | general_inorganic | false | null | 2.0128 | 0 | -1.690401 | false | [
"halide"
] | null |
mp-864621 | [
"Ga",
"Nd"
] | [
60,
60,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8598163723945618,
0.14018362760543823,
0.75
],
[
0.28036725521087646,
0.14018362760543823,
0.75
],
[
0.8598163723945618,
0.7196327447891235,... | {
"a": 6.4665985107421875,
"b": 6.4665985107421875,
"c": 4.518535137176514,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NdGa3 | hard_negative | false | null | 0 | 0 | -0.639409 | true | [
"metallic"
] | null |
mp-864657 | [
"I",
"Ho"
] | [
67,
67,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21205666661262512,
0.42411333322525024,
0.25
],
[
0.5758866667747498,
0.7879433035850525,
0.25
],
[
0.21205666661262512,
0.7879433035850525,... | {
"a": 10.945871353149414,
"b": 10.945871353149414,
"c": 3.9777872562408447,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HoI3 | general_inorganic | false | null | 2.2181 | 0 | -1.641307 | false | [
"halide"
] | null |
mp-864662 | [
"Cl",
"Ho"
] | [
67,
67,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21795600652694702,
0.43591201305389404,
0.25
],
[
0.564087986946106,
0.782043993473053,
0.25
],
[
0.21795600652694702,
0.782043993473053,
... | {
"a": 9.766796112060547,
"b": 9.766796112060547,
"c": 3.5565104484558105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HoCl3 | general_inorganic | false | null | 3.7011 | 0 | -2.436702 | false | [
"halide"
] | null |
mp-864699 | [
"Rh",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.04204098880290985
],
[
0.3333333432674408,
0.6666666865348816,
0.542041003704071
],
[
0.3333333432674408,
0.6666666865348816,
0.957958996295929
],
[
0.6666666865348816,
0.3333333432674408,
0.45795899629592896
]... | {
"a": 5.294030666351318,
"b": 5.294030666351318,
"c": 17.566423416137695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NdRh3 | hard_negative | false | null | 0 | 0 | -0.503514 | true | [
"metallic"
] | null |
mp-864733 | [
"Mo",
"I"
] | [
42,
42,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21938957273960114,
0.43877914547920227,
0.25
],
[
0.21938957273960114,
0.7806104421615601,
0.25
],
[
0.5612208247184753,
0.7806104421615601,... | {
"a": 10.794336318969727,
"b": 10.794336318969727,
"c": 3.781097888946533,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MoI3 | hard_negative | false | null | 0 | 0.223631 | -0.258708 | true | [
"halide",
"metallic"
] | null |
mp-864735 | [
"Mn",
"Ir"
] | [
25,
25,
25,
25,
25,
25,
77,
77
] | 8 | 2 | [
[
0.17068538069725037,
0.34137076139450073,
0.25
],
[
0.6586292386054993,
0.829314649105072,
0.25
],
[
0.17068538069725037,
0.829314649105072,
0.25
],
[
0.829314649105072,
0.6586292386054993,
0.75
],
[
0.34137076139450073,
0.17068538069725037,
... | {
"a": 5.489367485046387,
"b": 5.489367485046387,
"c": 4.261262893676758,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mn3Ir | hard_negative | false | null | 0 | 0 | -0.150072 | true | [
"metallic"
] | null |
mp-864754 | [
"Na",
"In"
] | [
11,
11,
49,
49,
49,
49,
49,
49
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16355736553668976,
0.3271147310733795,
0.25
],
[
0.16355736553668976,
0.8364426493644714,
0.25
],
[
0.6728852987289429,
0.8364426493644714,
... | {
"a": 6.573458194732666,
"b": 6.573458194732666,
"c": 5.447599411010742,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NaIn3 | hard_negative | false | null | 0 | 0.007775 | -0.147981 | true | [
"metallic"
] | null |
mp-864809 | [
"Zn",
"Ac"
] | [
89,
89,
30,
30,
30,
30,
30,
30
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12618137896060944,
0.25236275792121887,
0.25
],
[
0.7476372122764587,
0.8738186359405518,
0.25
],
[
0.12618137896060944,
0.8738186359405518,... | {
"a": 7.0594916343688965,
"b": 7.0594916343688965,
"c": 4.261389255523682,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AcZn3 | hard_negative | false | null | 0 | 0.027823 | -0.270352 | true | [
"metallic"
] | null |
mp-864889 | [
"Zn",
"Zr"
] | [
40,
40,
30,
30,
30,
30,
30,
30
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15662696957588196,
0.3132539391517639,
0.25
],
[
0.6867460608482361,
0.8433730006217957,
0.25
],
[
0.15662696957588196,
0.8433730006217957,
... | {
"a": 5.847413063049316,
"b": 5.847413063049316,
"c": 4.3306989669799805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrZn3 | hard_negative | false | null | 0 | 0 | -0.316338 | true | [
"metallic"
] | null |
mp-864894 | [
"Be",
"Rh"
] | [
4,
4,
4,
4,
4,
4,
45,
45
] | 8 | 2 | [
[
0.16016235947608948,
0.32032471895217896,
0.25
],
[
0.679675281047821,
0.8398376107215881,
0.25
],
[
0.16016235947608948,
0.8398376107215881,
0.25
],
[
0.8398376107215881,
0.679675281047821,
0.75
],
[
0.32032471895217896,
0.16016235947608948,... | {
"a": 4.8088812828063965,
"b": 4.8088812828063965,
"c": 3.74336576461792,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Be3Rh | hard_negative | false | null | 0 | 0 | -0.442138 | true | [
"metallic"
] | null |
mp-864899 | [
"P",
"Np"
] | [
93,
93,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8065058588981628,
0.19349412620067596,
0.75
],
[
0.19349412620067596,
0.38698825240135193,
0.25
],
[
0.6130117177963257,
0.8065058588981628,... | {
"a": 5.525784492492676,
"b": 5.525784492492676,
"c": 5.468315124511719,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NpP3 | hard_negative | false | null | 0 | 0.199978 | -0.529517 | true | [
"metallic"
] | null |
mp-864901 | [
"La",
"Au"
] | [
57,
57,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.15085868537425995,
0.8491412997245789,
0.25
],
[
0.6982825994491577,
0.8491412997245789,
0.25
],
[
0.15085868537425995,
0.3017173707485199,
... | {
"a": 6.680870532989502,
"b": 6.680870532989502,
"c": 4.6999897956848145,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LaAu3 | hard_negative | false | null | 0 | 0.021509 | -0.683693 | true | [
"metallic"
] | null |
mp-864915 | [
"Br",
"Hf"
] | [
72,
72,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.4292614758014679,
0.21463073790073395,
0.75
],
[
0.7853692770004272,
0.21463073790073395,
0.75
],
[
0.7853692770004272,
0.5707384943962097,
... | {
"a": 9.987046241760254,
"b": 9.987046241760254,
"c": 3.388098955154419,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfBr3 | hard_negative | false | null | 0 | 0.062032 | -1.639735 | true | [
"halide",
"metallic"
] | null |
mp-864931 | [
"Mg",
"Co"
] | [
12,
12,
12,
12,
27,
27,
27,
27,
27,
27,
27,
27
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.06156864017248154
],
[
0.3333333432674408,
0.6666666865348816,
0.43843135237693787
],
[
0.6666666865348816,
0.3333333432674408,
0.5615686178207397
],
[
0.6666666865348816,
0.3333333432674408,
0.9384313821792603
... | {
"a": 4.807174205780029,
"b": 4.807174205780029,
"c": 7.860347747802734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgCo2 | hard_negative | false | null | 0 | 0.018079 | 0.018079 | true | [
"metallic"
] | null |
mp-864934 | [
"Mg",
"Ag"
] | [
12,
12,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16631217300891876,
0.3326243460178375,
0.25
],
[
0.6673756837844849,
0.8336878418922424,
0.25
],
[
0.16631217300891876,
0.8336878418922424,
... | {
"a": 5.797158241271973,
"b": 5.797158241271973,
"c": 4.799131393432617,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgAg3 | hard_negative | false | null | 0 | 0 | -0.146503 | true | [
"metallic"
] | null |
mp-864935 | [
"Mg",
"Au"
] | [
12,
12,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16788357496261597,
0.33576714992523193,
0.25
],
[
0.6642328500747681,
0.832116425037384,
0.25
],
[
0.16788357496261597,
0.832116425037384,
... | {
"a": 5.7887468338012695,
"b": 5.7887468338012695,
"c": 4.775691509246826,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgAu3 | hard_negative | false | null | 0 | 0.007864 | -0.392452 | true | [
"metallic"
] | null |
mp-864937 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
12,
12,
21,
21
] | 8 | 2 | [
[
0.16661426424980164,
0.33322852849960327,
0.25
],
[
0.16661426424980164,
0.833385705947876,
0.25
],
[
0.6667714715003967,
0.833385705947876,
0.25
],
[
0.33322852849960327,
0.16661426424980164,
0.75
],
[
0.833385705947876,
0.16661426424980164,... | {
"a": 6.406378746032715,
"b": 6.406378746032715,
"c": 5.091643810272217,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Sc | hard_negative | false | null | 0 | 0.002014 | -0.014488 | true | [
"metallic"
] | null |
mp-864938 | [
"Mg",
"Tl"
] | [
12,
12,
12,
12,
12,
12,
81,
81
] | 8 | 2 | [
[
0.16591888666152954,
0.3318377733230591,
0.25
],
[
0.16591888666152954,
0.8340811133384705,
0.25
],
[
0.6681622266769409,
0.8340811133384705,
0.25
],
[
0.3318377733230591,
0.16591888666152954,
0.75
],
[
0.8340811133384705,
0.16591888666152954... | {
"a": 6.313988208770752,
"b": 6.313988208770752,
"c": 5.170407295227051,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Tl | hard_negative | false | null | 0 | 0 | -0.013981 | true | [
"metallic"
] | null |
mp-864952 | [
"Mg",
"Ag"
] | [
12,
12,
12,
12,
12,
12,
47,
47
] | 8 | 2 | [
[
0.1712471842765808,
0.3424943685531616,
0.25
],
[
0.1712471842765808,
0.8287528157234192,
0.25
],
[
0.6575056314468384,
0.8287528157234192,
0.25
],
[
0.3424943685531616,
0.1712471842765808,
0.75
],
[
0.8287528157234192,
0.1712471842765808,
... | {
"a": 6.111736297607422,
"b": 6.111736297607422,
"c": 4.882956027984619,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Ag | hard_negative | false | null | 0 | 0.021672 | -0.093537 | true | [
"metallic"
] | null |
mp-864994 | [
"Dy",
"Hg"
] | [
66,
66,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16593852639198303,
0.33187705278396606,
0.25
],
[
0.6681229472160339,
0.8340615034103394,
0.25
],
[
0.16593852639198303,
0.8340615034103394,... | {
"a": 6.602869510650635,
"b": 6.602869510650635,
"c": 4.944290637969971,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | DyHg3 | hard_negative | false | null | 0 | 0 | -0.406681 | true | [
"metallic"
] | null |
mp-864995 | [
"Al",
"Dy"
] | [
66,
66,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8539475798606873,
0.14605239033699036,
0.75
],
[
0.2921047806739807,
0.14605239033699036,
0.75
],
[
0.8539475798606873,
0.7078952193260193,
... | {
"a": 6.243043899536133,
"b": 6.243043899536133,
"c": 4.587207794189453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | DyAl3 | hard_negative | false | null | 0 | 0 | -0.480561 | true | [
"metallic"
] | null |
mp-865005 | [
"I",
"Dy"
] | [
66,
66,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21245498955249786,
0.4249099791049957,
0.25
],
[
0.5750899910926819,
0.7875450253486633,
0.25
],
[
0.21245498955249786,
0.7875450253486633,
... | {
"a": 11.02195930480957,
"b": 11.02195930480957,
"c": 3.993232488632202,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | DyI3 | general_inorganic | false | null | 2.1725 | 0 | -1.651787 | false | [
"halide"
] | null |
mp-865022 | [
"Mn",
"Ir"
] | [
25,
25,
77,
77,
77,
77,
77,
77
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16817322373390198,
0.33634644746780396,
0.25
],
[
0.663653552532196,
0.8318268060684204,
0.25
],
[
0.16817322373390198,
0.8318268060684204,
... | {
"a": 5.470785617828369,
"b": 5.470785617828369,
"c": 4.32908296585083,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnIr3 | hard_negative | false | null | 0 | 0 | -0.164184 | true | [
"metallic"
] | null |
mp-865045 | [
"Mn",
"Ru"
] | [
25,
25,
44,
44,
44,
44,
44,
44
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8324859142303467,
0.16751407086849213,
0.75
],
[
0.33502814173698425,
0.16751407086849213,
0.75
],
[
0.8324859142303467,
0.6649718284606934,... | {
"a": 5.389055252075195,
"b": 5.389055252075195,
"c": 4.3051958084106445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnRu3 | hard_negative | false | null | 0 | 0 | -0.062634 | true | [
"metallic"
] | null |
mp-865103 | [
"Ga",
"Dy"
] | [
66,
66,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1453770101070404,
0.2907540202140808,
0.25
],
[
0.7092459797859192,
0.8546229600906372,
0.25
],
[
0.1453770101070404,
0.8546229600906372,
... | {
"a": 6.253391742706299,
"b": 6.253391742706299,
"c": 4.480518817901611,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | DyGa3 | hard_negative | false | null | 0 | 0 | -0.591698 | true | [
"metallic"
] | null |
mp-865144 | [
"Cd",
"Au"
] | [
48,
48,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16628679633140564,
0.3325735926628113,
0.25
],
[
0.6674264073371887,
0.8337132334709167,
0.25
],
[
0.16628679633140564,
0.8337132334709167,
... | {
"a": 5.842230319976807,
"b": 5.842230319976807,
"c": 4.892603397369385,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CdAu3 | hard_negative | false | null | 0 | 0 | -0.153912 | true | [
"metallic"
] | null |
mp-865171 | [
"Yb",
"Hg"
] | [
70,
70,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33501163125038147,
0.16750581562519073,
0.75
],
[
0.8324941992759705,
0.16750581562519073,
0.75
],
[
0.8324941992759705,
0.6649883985519409,... | {
"a": 6.533046245574951,
"b": 6.533046245574951,
"c": 4.919675350189209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbHg3 | hard_negative | false | null | 0 | 0 | -0.354483 | true | [
"metallic"
] | null |
mp-865180 | [
"Au",
"Th"
] | [
90,
90,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15386728942394257,
0.30773457884788513,
0.25
],
[
0.6922653913497925,
0.8461326956748962,
0.25
],
[
0.15386728942394257,
0.8461326956748962,... | {
"a": 6.560890197753906,
"b": 6.560890197753906,
"c": 4.698140621185303,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThAu3 | hard_negative | false | null | 0 | 0.018833 | -0.631646 | true | [
"metallic"
] | null |
mp-865193 | [
"Co",
"Pt"
] | [
27,
27,
27,
27,
27,
27,
78,
78
] | 8 | 2 | [
[
0.15654751658439636,
0.3130950331687927,
0.25
],
[
0.6869049668312073,
0.843452513217926,
0.25
],
[
0.15654751658439636,
0.843452513217926,
0.25
],
[
0.843452513217926,
0.6869049668312073,
0.75
],
[
0.3130950331687927,
0.15654751658439636,
... | {
"a": 5.192733287811279,
"b": 5.192733287811279,
"c": 4.1136369705200195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Co3Pt | hard_negative | false | null | 0 | 0 | -0.075737 | true | [
"metallic"
] | null |
mp-865212 | [
"Fe",
"Re"
] | [
26,
26,
26,
26,
26,
26,
75,
75
] | 8 | 2 | [
[
0.3251500129699707,
0.16257500648498535,
0.75
],
[
0.8374249935150146,
0.16257500648498535,
0.75
],
[
0.8374249935150146,
0.6748499870300293,
0.75
],
[
0.6748499870300293,
0.8374249935150146,
0.25
],
[
0.16257500648498535,
0.8374249935150146,... | {
"a": 5.094475746154785,
"b": 5.094475746154785,
"c": 4.0596771240234375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Fe3Re | hard_negative | false | null | 0 | 0.000877 | -0.002923 | true | [
"metallic"
] | null |
mp-865259 | [
"Ho",
"Hg"
] | [
67,
67,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16644427180290222,
0.33288854360580444,
0.25
],
[
0.6671114563941956,
0.8335557579994202,
0.25
],
[
0.16644427180290222,
0.8335557579994202,... | {
"a": 6.584782123565674,
"b": 6.584782123565674,
"c": 4.937864303588867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HoHg3 | hard_negative | false | null | 0 | 0 | -0.391325 | true | [
"metallic"
] | null |
mp-865301 | [
"Br",
"Tm"
] | [
69,
69,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2128511369228363,
0.4257022738456726,
0.25
],
[
0.5742977261543274,
0.7871488928794861,
0.25
],
[
0.2128511369228363,
0.7871488928794861,
... | {
"a": 9.976380348205566,
"b": 9.976380348205566,
"c": 3.671433687210083,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmBr3 | general_inorganic | false | null | 2.9866 | 0 | -2.229876 | false | [
"halide"
] | null |
mp-865327 | [
"Tm",
"Hg"
] | [
69,
69,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16703596711158752,
0.33407193422317505,
0.25
],
[
0.665928065776825,
0.8329640626907349,
0.25
],
[
0.16703596711158752,
0.8329640626907349,
... | {
"a": 6.547236919403076,
"b": 6.547236919403076,
"c": 4.923218727111816,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmHg3 | hard_negative | false | null | 0 | 0 | -0.363316 | true | [
"metallic"
] | null |
mp-865353 | [
"I",
"Tm"
] | [
69,
69,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21322962641716003,
0.42645925283432007,
0.25
],
[
0.5735407471656799,
0.7867704033851624,
0.25
],
[
0.21322962641716003,
0.7867704033851624,... | {
"a": 10.98061466217041,
"b": 10.98061466217041,
"c": 3.939702033996582,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmI3 | general_inorganic | false | null | 2.2545 | 0 | -1.619933 | false | [
"halide"
] | null |
mp-865386 | [
"Ga",
"Gd"
] | [
64,
64,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1437537521123886,
0.2875075042247772,
0.25
],
[
0.7124925255775452,
0.8562462329864502,
0.25
],
[
0.1437537521123886,
0.8562462329864502,
... | {
"a": 6.327500820159912,
"b": 6.327500820159912,
"c": 4.495920658111572,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GdGa3 | hard_negative | false | null | 0 | 0 | -0.548508 | true | [
"metallic"
] | null |
mp-865400 | [
"Pt",
"Th"
] | [
90,
90,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1597965657711029,
0.3195931315422058,
0.25
],
[
0.6804068684577942,
0.8402034640312195,
0.25
],
[
0.1597965657711029,
0.8402034640312195,
... | {
"a": 5.89632511138916,
"b": 5.89632511138916,
"c": 5.017004013061523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThPt3 | hard_negative | false | null | 0 | 0 | -1.155746 | true | [
"metallic"
] | null |
mp-865411 | [
"Al",
"Gd"
] | [
64,
64,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8558138608932495,
0.14418615400791168,
0.75
],
[
0.28837230801582336,
0.14418615400791168,
0.75
],
[
0.8558138608932495,
0.7116276621818542,... | {
"a": 6.325597286224365,
"b": 6.325597286224365,
"c": 4.588526248931885,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GdAl3 | hard_negative | false | null | 0 | 0 | -0.454504 | true | [
"metallic"
] | null |
mp-865428 | [
"P",
"U"
] | [
92,
92,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.18604448437690735,
0.3720889687538147,
0.25
],
[
0.6279110312461853,
0.8139554858207703,
0.25
],
[
0.18604448437690735,
0.8139554858207703,
... | {
"a": 5.42118501663208,
"b": 5.42118501663208,
"c": 5.269567489624023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | UP3 | hard_negative | false | null | 0 | 0.112502 | -0.61212 | true | [
"metallic"
] | null |
mp-865450 | [
"Ga",
"Th"
] | [
90,
90,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1403123289346695,
0.280624657869339,
0.25
],
[
0.7193753123283386,
0.8596876859664917,
0.25
],
[
0.1403123289346695,
0.8596876859664917,
... | {
"a": 6.501581192016602,
"b": 6.501581192016602,
"c": 4.496490001678467,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThGa3 | hard_negative | false | null | 0 | 0 | -0.570696 | true | [
"metallic"
] | null |
mp-865464 | [
"Si",
"Pm"
] | [
61,
61,
14,
14,
14,
14,
14,
14
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8655335307121277,
0.13446646928787231,
0.75
],
[
0.26893293857574463,
0.13446646928787231,
0.75
],
[
0.8655335307121277,
0.7310670614242554,... | {
"a": 6.129137992858887,
"b": 6.129137992858887,
"c": 4.653793811798096,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmSi3 | hard_negative | false | null | 0 | 0 | -0.264847 | true | [
"metallic"
] | null |
mp-865473 | [
"V",
"Br"
] | [
23,
23,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.4419499933719635,
0.22097499668598175,
0.75
],
[
0.7790250182151794,
0.22097499668598175,
0.75
],
[
0.7790250182151794,
0.5580499768257141,
... | {
"a": 9.942683219909668,
"b": 9.942683219909668,
"c": 3.363495111465454,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VBr3 | hard_negative | false | null | 0 | 0 | -1.179513 | true | [
"halide",
"metallic"
] | null |
mp-865493 | [
"V",
"I"
] | [
23,
23,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21976196765899658,
0.43952393531799316,
0.25
],
[
0.5604760646820068,
0.7802380323410034,
0.25
],
[
0.21976196765899658,
0.7802380323410034,... | {
"a": 10.631253242492676,
"b": 10.631253242492676,
"c": 3.670393228530884,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VI3 | hard_negative | false | null | 0 | 0 | -0.662163 | true | [
"halide",
"metallic"
] | null |
mp-865496 | [
"V",
"Ir"
] | [
23,
23,
77,
77,
77,
77,
77,
77
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16742561757564545,
0.3348512351512909,
0.25
],
[
0.6651487350463867,
0.8325743675231934,
0.25
],
[
0.16742561757564545,
0.8325743675231934,
... | {
"a": 5.43435001373291,
"b": 5.43435001373291,
"c": 4.334218978881836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VIr3 | hard_negative | false | null | 0 | 0 | -0.558029 | true | [
"metallic"
] | null |
mp-865521 | [
"I",
"Lu"
] | [
71,
71,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2156800627708435,
0.431360125541687,
0.25
],
[
0.568639874458313,
0.7843199372291565,
0.25
],
[
0.2156800627708435,
0.7843199372291565,
... | {
"a": 11.125314712524414,
"b": 11.125314712524414,
"c": 3.915346384048462,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LuI3 | general_inorganic | false | null | 2.1804 | 0 | -1.592844 | false | [
"halide"
] | null |
mp-865565 | [
"Sn",
"Cs"
] | [
55,
55,
50,
50,
50,
50,
50,
50
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12222982197999954,
0.24445964395999908,
0.25
],
[
0.7555403709411621,
0.877770185470581,
0.25
],
[
0.12222982197999954,
0.877770185470581,
... | {
"a": 8.212900161743164,
"b": 8.212900161743164,
"c": 5.504295825958252,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CsSn3 | hard_negative | false | null | 0 | 0.082282 | -0.169249 | true | [
"metallic"
] | null |
mp-865572 | [
"Ce",
"Au"
] | [
58,
58,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15275612473487854,
0.3055122494697571,
0.25
],
[
0.6944877505302429,
0.8472439050674438,
0.25
],
[
0.15275612473487854,
0.8472439050674438,
... | {
"a": 6.572859287261963,
"b": 6.572859287261963,
"c": 4.727318286895752,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeAu3 | hard_negative | false | null | 0 | 0 | -0.583066 | true | [
"metallic"
] | null |
mp-865596 | [
"Y",
"Lu"
] | [
39,
39,
71,
71,
71,
71,
71,
71
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1647825390100479,
0.3295650780200958,
0.25
],
[
0.6704348921775818,
0.8352174758911133,
0.25
],
[
0.1647825390100479,
0.8352174758911133,
... | {
"a": 7.041862964630127,
"b": 7.041862964630127,
"c": 5.689201831817627,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YLu3 | hard_negative | false | null | 0 | 0.003875 | -0.014944 | true | [
"metallic"
] | null |
mp-865598 | [
"Ga",
"Y"
] | [
39,
39,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1445281207561493,
0.2890562415122986,
0.25
],
[
0.7109437584877014,
0.8554719090461731,
0.25
],
[
0.1445281207561493,
0.8554719090461731,
... | {
"a": 6.285006046295166,
"b": 6.285006046295166,
"c": 4.484385013580322,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YGa3 | hard_negative | false | null | 0 | 0 | -0.576726 | true | [
"metallic"
] | null |
mp-865605 | [
"Br",
"Y"
] | [
39,
39,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2115805298089981,
0.4231610596179962,
0.25
],
[
0.5768389105796814,
0.7884194850921631,
0.25
],
[
0.2115805298089981,
0.7884194850921631,
... | {
"a": 9.99024772644043,
"b": 9.99024772644043,
"c": 3.7472355365753174,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YBr3 | general_inorganic | false | null | 2.9454 | 0.087 | -2.218373 | false | [
"halide"
] | null |
mp-865612 | [
"Li",
"Cd"
] | [
3,
3,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8301156163215637,
0.16988438367843628,
0.75
],
[
0.33976876735687256,
0.16988438367843628,
0.75
],
[
0.8301156163215637,
0.6602312326431274,... | {
"a": 6.11013126373291,
"b": 6.11013126373291,
"c": 4.8492350578308105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiCd3 | hard_negative | true | 2 | 0 | 0 | -0.192699 | true | [
"li",
"metallic"
] | null |
mp-865685 | [
"P",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
15,
15
] | 8 | 2 | [
[
0.3593829870223999,
0.17969149351119995,
0.75
],
[
0.8203085064888,
0.17969149351119995,
0.75
],
[
0.8203085064888,
0.6406170129776001,
0.75
],
[
0.6406170129776001,
0.8203085064888,
0.25
],
[
0.17969149351119995,
0.8203085064888,
0.25
... | {
"a": 7.009292125701904,
"b": 7.009292125701904,
"c": 5.244326114654541,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Eu3P | hard_negative | false | null | 0 | 0.086475 | -0.517811 | true | [
"metallic"
] | null |
mp-865733 | [
"Co",
"Tc"
] | [
27,
27,
43,
43,
43,
43,
43,
43
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16696901619434357,
0.33393803238868713,
0.25
],
[
0.6660619378089905,
0.8330309987068176,
0.25
],
[
0.16696901619434357,
0.8330309987068176,... | {
"a": 5.329922676086426,
"b": 5.329922676086426,
"c": 4.280716419219971,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CoTc3 | hard_negative | false | null | 0 | 0 | -0.007356 | true | [
"metallic"
] | null |
mp-865798 | [
"Cu",
"Ga"
] | [
31,
31,
29,
29,
29,
29,
29,
29
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1653890311717987,
0.3307780623435974,
0.25
],
[
0.6692219376564026,
0.8346109390258789,
0.25
],
[
0.1653890311717987,
0.8346109390258789,
... | {
"a": 5.157392501831055,
"b": 5.157392501831055,
"c": 4.201244831085205,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GaCu3 | hard_negative | false | null | 0 | 0.002177 | -0.10199 | true | [
"metallic"
] | null |
mp-865910 | [
"Ag",
"Cd"
] | [
48,
48,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1655002236366272,
0.3310004472732544,
0.25
],
[
0.6689995527267456,
0.8344997763633728,
0.25
],
[
0.1655002236366272,
0.8344997763633728,
... | {
"a": 5.844106197357178,
"b": 5.844106197357178,
"c": 4.868021011352539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CdAg3 | hard_negative | false | null | 0 | 0.003238 | -0.043019 | true | [
"metallic"
] | null |
mp-865950 | [
"Ag",
"Ac"
] | [
89,
89,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.13640080392360687,
0.27280160784721375,
0.25
],
[
0.7271984219551086,
0.8635991811752319,
0.25
],
[
0.13640080392360687,
0.8635991811752319,... | {
"a": 7.012048721313477,
"b": 7.012048721313477,
"c": 4.749345779418945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AcAg3 | hard_negative | false | null | 0 | 0 | -0.200376 | true | [
"metallic"
] | null |
mp-865956 | [
"Cl",
"Ir"
] | [
77,
77,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.4620470106601715,
0.23102350533008575,
0.75
],
[
0.7689765095710754,
0.23102350533008575,
0.75
],
[
0.7689765095710754,
0.5379530191421509,
... | {
"a": 9.658944129943848,
"b": 9.658944129943848,
"c": 3.3933188915252686,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | IrCl3 | general_inorganic | false | null | 0.7277 | 0.471791 | -0.152976 | false | [
"halide"
] | null |
mp-865960 | [
"Co",
"Re"
] | [
27,
27,
75,
75,
75,
75,
75,
75
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16683463752269745,
0.3336692750453949,
0.25
],
[
0.6663306951522827,
0.8331653475761414,
0.25
],
[
0.16683463752269745,
0.8331653475761414,
... | {
"a": 5.389150142669678,
"b": 5.389150142669678,
"c": 4.3399152755737305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CoRe3 | hard_negative | false | null | 0 | 0 | -0.004903 | true | [
"metallic"
] | null |
mp-866003 | [
"I",
"Er"
] | [
68,
68,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2134685516357422,
0.4269371032714844,
0.25
],
[
0.5730628967285156,
0.7865314483642578,
0.25
],
[
0.2134685516357422,
0.7865314483642578,
... | {
"a": 11.034015655517578,
"b": 11.034015655517578,
"c": 3.956544876098633,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErI3 | general_inorganic | false | null | 2.0376 | 0 | -1.62742 | false | [
"halide"
] | null |
mp-866046 | [
"Ti",
"In"
] | [
22,
22,
22,
22,
22,
22,
49,
49
] | 8 | 2 | [
[
0.1652134209871292,
0.3304268419742584,
0.25
],
[
0.669573187828064,
0.834786593914032,
0.25
],
[
0.1652134209871292,
0.834786593914032,
0.25
],
[
0.834786593914032,
0.669573187828064,
0.75
],
[
0.3304268419742584,
0.1652134209871292,
0.7... | {
"a": 5.9029364585876465,
"b": 5.9029364585876465,
"c": 4.7739577293396,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti3In | hard_negative | false | null | 0 | 0 | -0.125065 | true | [
"metallic"
] | null |
mp-866076 | [
"Nd",
"Au"
] | [
60,
60,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8455862402915955,
0.15441374480724335,
0.75
],
[
0.3088274896144867,
0.15441374480724335,
0.75
],
[
0.8455862402915955,
0.6911724805831909,
... | {
"a": 6.458412170410156,
"b": 6.458412170410156,
"c": 4.766687870025635,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NdAu3 | hard_negative | false | null | 0 | 0.027958 | -0.650295 | true | [
"metallic"
] | null |
mp-866102 | [
"Er",
"Hg"
] | [
68,
68,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16671697795391083,
0.33343395590782166,
0.25
],
[
0.666566014289856,
0.833283007144928,
0.25
],
[
0.16671697795391083,
0.833283007144928,
... | {
"a": 6.563783645629883,
"b": 6.563783645629883,
"c": 4.9298319816589355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErHg3 | hard_negative | false | null | 0 | 0 | -0.374774 | true | [
"metallic"
] | null |
mp-866108 | [
"Zn",
"Hf"
] | [
72,
72,
30,
30,
30,
30,
30,
30
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15891361236572266,
0.3178272247314453,
0.25
],
[
0.6821727752685547,
0.8410863876342773,
0.25
],
[
0.15891361236572266,
0.8410863876342773,
... | {
"a": 5.765216827392578,
"b": 5.765216827392578,
"c": 4.338918209075928,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfZn3 | hard_negative | false | null | 0 | 0 | -0.228935 | true | [
"metallic"
] | null |
mp-866161 | [
"V",
"Rh"
] | [
23,
23,
45,
45,
45,
45,
45,
45
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16722509264945984,
0.3344501852989197,
0.25
],
[
0.6655498147010803,
0.8327749371528625,
0.25
],
[
0.16722509264945984,
0.8327749371528625,
... | {
"a": 5.38854455947876,
"b": 5.38854455947876,
"c": 4.285730838775635,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VRh3 | hard_negative | false | null | 0 | 0 | -0.41596 | true | [
"metallic"
] | null |
mp-866184 | [
"Ti",
"Pb"
] | [
22,
22,
22,
22,
22,
22,
82,
82
] | 8 | 2 | [
[
0.1616322547197342,
0.3232645094394684,
0.25
],
[
0.676735520362854,
0.838367760181427,
0.25
],
[
0.1616322547197342,
0.838367760181427,
0.25
],
[
0.838367760181427,
0.676735520362854,
0.75
],
[
0.3232645094394684,
0.1616322547197342,
0.7... | {
"a": 5.954982757568359,
"b": 5.954982757568359,
"c": 4.80580997467041,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti3Pb | hard_negative | false | null | 0 | 0 | -0.101754 | true | [
"metallic"
] | null |
mp-866201 | [
"Ti",
"Bi"
] | [
22,
22,
22,
22,
22,
22,
83,
83
] | 8 | 2 | [
[
0.3160640001296997,
0.15803200006484985,
0.75
],
[
0.8419679999351501,
0.15803200006484985,
0.75
],
[
0.8419679999351501,
0.6839359998703003,
0.75
],
[
0.6839359998703003,
0.8419679999351501,
0.25
],
[
0.15803200006484985,
0.8419679999351501,... | {
"a": 6.002945899963379,
"b": 6.002945899963379,
"c": 4.82614803314209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti3Bi | hard_negative | false | null | 0 | 0.009867 | -0.120436 | true | [
"metallic"
] | null |
mp-866214 | [
"Br",
"Lu"
] | [
71,
71,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21558183431625366,
0.4311636686325073,
0.25
],
[
0.5688363313674927,
0.7844181656837463,
0.25
],
[
0.21558183431625366,
0.7844181656837463,
... | {
"a": 10.140809059143066,
"b": 10.140809059143066,
"c": 3.6325645446777344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LuBr3 | general_inorganic | false | null | 3.0669 | 0 | -2.21474 | false | [
"halide"
] | null |
mp-866222 | [
"Si",
"Ac"
] | [
89,
89,
14,
14,
14,
14,
14,
14
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12588104605674744,
0.2517620921134949,
0.25
],
[
0.7482379078865051,
0.874118983745575,
0.25
],
[
0.12588104605674744,
0.874118983745575,
... | {
"a": 6.5158586502075195,
"b": 6.5158586502075195,
"c": 4.682849407196045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AcSi3 | hard_negative | false | null | 0 | 0.105283 | -0.321469 | true | [
"metallic"
] | null |
mp-867004 | [
"Ni",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 36 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.675665020942688
],
[
0.3333333432674408,
0.6666666865348816,
0.1756650060415268
],
[
0.3333333432674408,
0.6666666865348816,
0.3243350088596344
],
[
0.6666666865348816,
0.3333333432674408,
0.824334979057312
],
... | {
"a": 4.9742655754089355,
"b": 4.9742655754089355,
"c": 24.761987686157227,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Th2Ni7 | hard_negative | false | null | 0 | 0 | -0.434112 | true | [
"metallic"
] | null |
mp-867141 | [
"Re",
"Os"
] | [
75,
75,
76,
76,
76,
76,
76,
76
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16721704602241516,
0.3344340920448303,
0.25
],
[
0.6655659079551697,
0.8327829837799072,
0.25
],
[
0.16721704602241516,
0.8327829837799072,
... | {
"a": 5.5099945068359375,
"b": 5.5099945068359375,
"c": 4.341336250305176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ReOs3 | hard_negative | false | null | 0 | 0 | -0.090201 | true | [
"metallic"
] | null |
mp-867143 | [
"Ga",
"Sm"
] | [
62,
62,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14215506613254547,
0.28431013226509094,
0.25
],
[
0.7156898975372314,
0.8578449487686157,
0.25
],
[
0.14215506613254547,
0.8578449487686157,... | {
"a": 6.382380962371826,
"b": 6.382380962371826,
"c": 4.506297588348389,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SmGa3 | hard_negative | false | null | 0 | 0 | -0.629991 | true | [
"metallic"
] | null |
mp-867212 | [
"Tc",
"Os"
] | [
43,
43,
76,
76,
76,
76,
76,
76
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16731297969818115,
0.3346259593963623,
0.25
],
[
0.6653740406036377,
0.8326870203018188,
0.25
],
[
0.16731297969818115,
0.8326870203018188,
... | {
"a": 5.494939804077148,
"b": 5.494939804077148,
"c": 4.322795867919922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TcOs3 | hard_negative | false | null | 0 | 0 | -0.091212 | true | [
"metallic"
] | null |
mp-867229 | [
"Rb",
"Sn"
] | [
37,
37,
50,
50,
50,
50,
50,
50
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12798719108104706,
0.2559743821620941,
0.25
],
[
0.7440256476402283,
0.8720127940177917,
0.25
],
[
0.12798719108104706,
0.8720127940177917,
... | {
"a": 7.884438991546631,
"b": 7.884438991546631,
"c": 5.45986270904541,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | RbSn3 | hard_negative | false | null | 0 | 0.016086 | -0.123239 | true | [
"metallic"
] | null |
mp-867232 | [
"Al",
"Tb"
] | [
65,
65,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.709783136844635,
0.8548915386199951,
0.25
],
[
0.1451084464788437,
0.8548915386199951,
0.25
],
[
0.8548915386199951,
0.709783136844635,
... | {
"a": 6.275890350341797,
"b": 6.275890350341797,
"c": 4.586518287658691,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TbAl3 | hard_negative | false | null | 0 | 0 | -0.488735 | true | [
"metallic"
] | null |
mp-867246 | [
"Ga",
"Tb"
] | [
65,
65,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14457039535045624,
0.2891407907009125,
0.25
],
[
0.7108592391014099,
0.8554295897483826,
0.25
],
[
0.14457039535045624,
0.8554295897483826,
... | {
"a": 6.280129432678223,
"b": 6.280129432678223,
"c": 4.486385345458984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TbGa3 | hard_negative | false | null | 0 | 0 | -0.606407 | true | [
"metallic"
] | null |
mp-867264 | [
"Re",
"Os"
] | [
75,
75,
75,
75,
75,
75,
76,
76
] | 8 | 2 | [
[
0.8345381021499634,
0.16546191275119781,
0.75
],
[
0.33092382550239563,
0.16546191275119781,
0.75
],
[
0.8345381021499634,
0.669076144695282,
0.75
],
[
0.16546191275119781,
0.8345381021499634,
0.25
],
[
0.669076144695282,
0.8345381021499634,
... | {
"a": 5.531017780303955,
"b": 5.531017780303955,
"c": 4.413337707519531,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Re3Os | hard_negative | false | null | 0 | 0 | -0.062445 | true | [
"metallic"
] | null |
mp-867281 | [
"Tc",
"Pt"
] | [
43,
43,
43,
43,
43,
43,
78,
78
] | 8 | 2 | [
[
0.15750280022621155,
0.3150056004524231,
0.25
],
[
0.6849943995475769,
0.8424972295761108,
0.25
],
[
0.15750280022621155,
0.8424972295761108,
0.25
],
[
0.8424972295761108,
0.6849943995475769,
0.75
],
[
0.3150056004524231,
0.15750280022621155,... | {
"a": 5.513877868652344,
"b": 5.513877868652344,
"c": 4.3722758293151855,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tc3Pt | hard_negative | false | null | 0 | 0 | -0.310301 | true | [
"metallic"
] | null |
mp-867288 | [
"Tb",
"Hg"
] | [
65,
65,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16532833874225616,
0.33065667748451233,
0.25
],
[
0.6693433523178101,
0.834671676158905,
0.25
],
[
0.16532833874225616,
0.834671676158905,
... | {
"a": 6.624773025512695,
"b": 6.624773025512695,
"c": 4.949357509613037,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TbHg3 | hard_negative | false | null | 0 | 0 | -0.421205 | true | [
"metallic"
] | null |
mp-867297 | [
"In",
"Ac"
] | [
89,
89,
49,
49,
49,
49,
49,
49
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14544306695461273,
0.29088613390922546,
0.25
],
[
0.7091138958930969,
0.8545569181442261,
0.25
],
[
0.14544306695461273,
0.8545569181442261,... | {
"a": 7.235348701477051,
"b": 7.235348701477051,
"c": 5.158030033111572,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AcIn3 | hard_negative | false | null | 0 | 0 | -0.550709 | true | [
"metallic"
] | null |
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