Allanatrix/SSB_Dataset · Datasets at Hugging Face

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-1253	[ "Se", "Ba" ]	[ 56, 56, 56, 56, 34, 34, 34, 34 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]	{ "a": 6.667243957519531, "b": 6.667243957519531, "c": 6.667243957519531, "alpha": 90, "beta": 90, "gamma": 90 }	225	BaSe	general_inorganic	false	null	1.9488	0	-2.283762	false	null	null
mp-1254	[ "Te", "Lu" ]	[ 71, 71, 71, 71, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 6.013817310333252, "b": 6.013817310333252, "c": 6.013817310333252, "alpha": 90, "beta": 90, "gamma": 90 }	225	LuTe	hard_negative	false	null	0	0.060455	-1.279857	true	[ "metallic" ]	null
mp-1255847	[ "Na", "Al" ]	[ 11, 11, 11, 11, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]	16	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 6.77322244644165, "b": 6.77322244644165, "c": 6.77322244644165, "alpha": 90, "beta": 90, "gamma": 90 }	225	NaAl3	hard_negative	false	null	0	0.223425	0.223425	true	[ "metallic" ]	null
mp-12570	[ "B", "Th" ]	[ 90, 90, 90, 90, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 ]	52	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.8313263058662415, 0, 0.33132627606391907 ], [ 0.16867372393608093, 0, 0.6686736941337585 ], [ 0, 0.16867372393608093, 0.6686736941337585 ], [ 0, 0.8313263058662415, 0.6686736941337585 ], [ 0.16867372393608093, 0, 0.33132627606391907 ], [ 0.8313263058662415, 0, 0.6686736941337585 ], [ 0.16867372393608093, 0.16867372393608093, 0.5 ], [ 0.16867372393608093, 0.8313263058662415, 0.5 ], [ 0, 0.16867372393608093, 0.33132627606391907 ], [ 0.8313263058662415, 0.8313263058662415, 0.5 ], [ 0.8313263058662415, 0.16867372393608093, 0.5 ], [ 0, 0.8313263058662415, 0.33132627606391907 ], [ 0.8313263058662415, 0.5, 0.8313263058662415 ], [ 0.16867372393608093, 0.5, 0.16867372393608093 ], [ 0, 0.6686736941337585, 0.16867372393608093 ], [ 0, 0.33132627606391907, 0.16867372393608093 ], [ 0.16867372393608093, 0.5, 0.8313263058662415 ], [ 0.8313263058662415, 0.5, 0.16867372393608093 ], [ 0.16867372393608093, 0.6686736941337585, 0 ], [ 0.16867372393608093, 0.33132627606391907, 0 ], [ 0, 0.6686736941337585, 0.8313263058662415 ], [ 0.8313263058662415, 0.33132627606391907, 0 ], [ 0.8313263058662415, 0.6686736941337585, 0 ], [ 0, 0.33132627606391907, 0.8313263058662415 ], [ 0.33132627606391907, 0, 0.8313263058662415 ], [ 0.6686736941337585, 0, 0.16867372393608093 ], [ 0.5, 0.16867372393608093, 0.16867372393608093 ], [ 0.5, 0.8313263058662415, 0.16867372393608093 ], [ 0.6686736941337585, 0, 0.8313263058662415 ], [ 0.33132627606391907, 0, 0.16867372393608093 ], [ 0.6686736941337585, 0.16867372393608093, 0 ], [ 0.6686736941337585, 0.8313263058662415, 0 ], [ 0.5, 0.16867372393608093, 0.8313263058662415 ], [ 0.33132627606391907, 0.8313263058662415, 0 ], [ 0.33132627606391907, 0.16867372393608093, 0 ], [ 0.5, 0.8313263058662415, 0.8313263058662415 ], [ 0.33132627606391907, 0.5, 0.33132627606391907 ], [ 0.6686736941337585, 0.5, 0.6686736941337585 ], [ 0.5, 0.6686736941337585, 0.6686736941337585 ], [ 0.5, 0.33132627606391907, 0.6686736941337585 ], [ 0.6686736941337585, 0.5, 0.33132627606391907 ], [ 0.33132627606391907, 0.5, 0.6686736941337585 ], [ 0.6686736941337585, 0.6686736941337585, 0.5 ], [ 0.6686736941337585, 0.33132627606391907, 0.5 ], [ 0.5, 0.6686736941337585, 0.33132627606391907 ], [ 0.33132627606391907, 0.33132627606391907, 0.5 ], [ 0.33132627606391907, 0.6686736941337585, 0.5 ], [ 0.5, 0.33132627606391907, 0.33132627606391907 ] ]	{ "a": 7.600083351135254, "b": 7.600083351135254, "c": 7.600083351135254, "alpha": 90, "beta": 90, "gamma": 90 }	225	ThB12	hard_negative	false	null	0	0.028048	-0.255651	true	[ "metallic" ]	null
mp-12608	[ "Cu", "Pt" ]	[ 29, 29, 29, 29, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]	32	2	[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.25, 0, 0.25 ], [ 0, 0.25, 0.25 ], [ 0, 0.75, 0.25 ], [ 0.75, 0, 0.25 ], [ 0.75, 0.25, 0.5 ], [ 0.25, 0.75, 0 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.5, 0.75 ], [ 0, 0.75, 0.75 ], [ 0, 0.25, 0.75 ], [ 0.75, 0.5, 0.75 ], [ 0.75, 0.75, 0 ], [ 0.25, 0.25, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.75, 0, 0.75 ], [ 0.5, 0.25, 0.75 ], [ 0.5, 0.75, 0.75 ], [ 0.25, 0, 0.75 ], [ 0.25, 0.25, 0 ], [ 0.75, 0.75, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.5, 0.25 ], [ 0.5, 0.75, 0.25 ], [ 0.5, 0.25, 0.25 ], [ 0.25, 0.5, 0.25 ], [ 0.25, 0.75, 0.5 ], [ 0.75, 0.25, 0 ] ]	{ "a": 7.812801361083984, "b": 7.812801361083984, "c": 7.812801361083984, "alpha": 90, "beta": 90, "gamma": 90 }	225	CuPt7	hard_negative	false	null	0	0	-0.105696	true	[ "metallic" ]	null
mp-1265	[ "O", "Mg" ]	[ 12, 12, 12, 12, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 4.194002628326416, "b": 4.194002628326416, "c": 4.194002628326416, "alpha": 90, "beta": 90, "gamma": 90 }	225	MgO	general_inorganic	false	null	4.4292	0	-3.038309	false	[ "oxide" ]	null
mp-1266	[ "Na", "Se" ]	[ 11, 11, 11, 11, 11, 11, 11, 11, 34, 34, 34, 34 ]	12	2	[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 6.759551048278809, "b": 6.759551048278809, "c": 6.759551048278809, "alpha": 90, "beta": 90, "gamma": 90 }	225	Na2Se	general_inorganic	false	null	2.0153	0	-1.269577	false	null	null
mp-1269	[ "S", "Sm" ]	[ 62, 62, 62, 62, 16, 16, 16, 16 ]	8	2	[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.662001609802246, "b": 5.662001609802246, "c": 5.662001609802246, "alpha": 90, "beta": 90, "gamma": 90 }	225	SmS	hard_negative	false	null	0	0	-2.27385	true	[ "sulfide", "metallic" ]	null
mp-12777	[ "Al", "Cu" ]	[ 13, 13, 13, 13, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]	16	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]	{ "a": 5.776021957397461, "b": 5.776021957397461, "c": 5.776021957397461, "alpha": 90, "beta": 90, "gamma": 90 }	225	AlCu3	hard_negative	false	null	0	0.021051	-0.180917	true	[ "metallic" ]	null
mp-1280	[ "Te", "Er" ]	[ 68, 68, 68, 68, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 6.083628177642822, "b": 6.083628177642822, "c": 6.083628177642822, "alpha": 90, "beta": 90, "gamma": 90 }	225	ErTe	hard_negative	false	null	0	0.005916	-1.405232	true	[ "metallic" ]	null
mp-1282	[ "C", "V" ]	[ 23, 23, 23, 23, 6, 6, 6, 6 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 4.161945819854736, "b": 4.161945819854736, "c": 4.161945819854736, "alpha": 90, "beta": 90, "gamma": 90 }	225	VC	hard_negative	false	null	0	0.088109	-0.49429	true	[ "metallic" ]	null
mp-12874	[ "Si", "Ru" ]	[ 14, 14, 14, 14, 14, 14, 14, 14, 44, 44, 44, 44 ]	12	2	[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 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 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.68258810043335, "b": 5.68258810043335, "c": 5.68258810043335, "alpha": 90, "beta": 90, "gamma": 90 }	225	Si2Ru	hard_negative	false	null	0	0.288921	-0.27282	true	[ "metallic" ]	null
mp-1302	[ "O", "Pr" ]	[ 59, 59, 59, 59, 8, 8, 8, 8, 8, 8, 8, 8 ]	12	2	[ [ 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, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 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 ] ]	{ "a": 5.725061893463135, "b": 5.725061893463135, "c": 5.725061893463135, "alpha": 90, "beta": 90, "gamma": 90 }	225	PrO2	hard_negative	false	null	0	0.086906	-3.020819	true	[ "oxide", "metallic" ]	null
mp-13136	[ "C", "W" ]	[ 74, 74, 74, 74, 6, 6, 6, 6 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 4.3853678703308105, "b": 4.3853678703308105, "c": 4.3853678703308105, "alpha": 90, "beta": 90, "gamma": 90 }	225	WC	hard_negative	false	null	0	0.447661	0.29412	true	[ "metallic" ]	null
mp-1315	[ "Mg", "S" ]	[ 12, 12, 12, 12, 16, 16, 16, 16 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]	{ "a": 5.208795070648193, "b": 5.208795070648193, "c": 5.208795070648193, "alpha": 90, "beta": 90, "gamma": 90 }	225	MgS	general_inorganic	false	null	2.7574	0	-1.661984	false	[ "sulfide" ]	null
mp-13175	[ "N", "Pt" ]	[ 78, 78, 78, 78, 7, 7, 7, 7 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 4.492847919464111, "b": 4.492847919464111, "c": 4.492847919464111, "alpha": 90, "beta": 90, "gamma": 90 }	225	PtN	hard_negative	false	null	0	1.204402	1.204402	true	[ "metallic" ]	null
mp-13181	[ "F", "La" ]	[ 57, 57, 57, 57, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]	16	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]	{ "a": 5.86327600479126, "b": 5.86327600479126, "c": 5.86327600479126, "alpha": 90, "beta": 90, "gamma": 90 }	225	LaF3	general_inorganic	false	null	4.8904	0.181417	-4.326851	false	[ "halide" ]	null
mp-1342	[ "O", "Ba" ]	[ 56, 56, 56, 56, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 5.580783367156982, "b": 5.580783367156982, "c": 5.580783367156982, "alpha": 90, "beta": 90, "gamma": 90 }	225	BaO	general_inorganic	false	null	2.0906	0	-2.823643	false	[ "oxide" ]	null
mp-1352	[ "N", "Zr" ]	[ 40, 40, 40, 40, 7, 7, 7, 7 ]	8	2	[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 4.588531017303467, "b": 4.588531017303467, "c": 4.588531017303467, "alpha": 90, "beta": 90, "gamma": 90 }	225	ZrN	hard_negative	false	null	0	0	-1.975506	true	[ "metallic" ]	null
mp-1355	[ "Mn", "Y" ]	[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25 ]	116	2	[ [ 0, 0, 0.7947989702224731 ], [ 0.5, 0.7052010297775269, 0 ], [ 0.20520099997520447, 0, 0 ], [ 0.5, 0, 0.7052010297775269 ], [ 0.5, 0.29479900002479553, 0 ], [ 0.7947989702224731, 0, 0 ], [ 0, 0.5, 0.29479900002479553 ], [ 0.5, 0.20520099997520447, 0.5 ], [ 0.20520099997520447, 0.5, 0.5 ], [ 0.5, 0.5, 0.20520099997520447 ], [ 0.5, 0.7947989702224731, 0.5 ], [ 0.7947989702224731, 0.5, 0.5 ], [ 0.5, 0, 0.29479900002479553 ], [ 0, 0.7052010297775269, 0.5 ], [ 0.7052010297775269, 0, 0.5 ], [ 0, 0, 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12.088308334350586, "c": 12.088308334350586, "alpha": 90, "beta": 90, "gamma": 90 }	225	Y6Mn23	hard_negative	false	null	0	0.097653	0.097653	true	[ "metallic" ]	null
mp-1367	[ "Mg", "Si" ]	[ 12, 12, 12, 12, 12, 12, 12, 12, 14, 14, 14, 14 ]	12	2	[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 6.339635848999023, "b": 6.339635848999023, "c": 6.339635848999023, "alpha": 90, "beta": 90, "gamma": 90 }	225	Mg2Si	general_inorganic	false	null	0.218	0	-0.108599	false	null	null
mp-1394	[ "O", "Rb" ]	[ 37, 37, 37, 37, 37, 37, 37, 37, 8, 8, 8, 8 ]	12	2	[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 6.762450218200684, "b": 6.762450218200684, "c": 6.762450218200684, "alpha": 90, "beta": 90, "gamma": 90 }	225	Rb2O	general_inorganic	false	null	1.3192	0.00317	-1.129999	false	[ "oxide" ]	null
mp-1406	[ "Mn", "Te" ]	[ 25, 25, 25, 25, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 5.880345344543457, "b": 5.880345344543457, "c": 5.880345344543457, "alpha": 90, "beta": 90, "gamma": 90 }	225	MnTe	hard_negative	false	null	0	0.061231	-0.550237	true	[ "metallic" ]	null
mp-1410	[ "N", "Dy" ]	[ 66, 66, 66, 66, 7, 7, 7, 7 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]	{ "a": 4.889034271240234, "b": 4.889034271240234, "c": 4.889034271240234, "alpha": 90, "beta": 90, "gamma": 90 }	225	DyN	hard_negative	false	null	0.0431	0	-2.020705	false	null	null
mp-1415	[ "Ca", "Se" ]	[ 20, 20, 20, 20, 34, 34, 34, 34 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]	{ "a": 5.940476417541504, "b": 5.940476417541504, "c": 5.940476417541504, "alpha": 90, "beta": 90, "gamma": 90 }	225	CaSe	general_inorganic	false	null	2.0728	0	-2.315958	false	null	null
mp-1432	[ "Be", "B" ]	[ 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5 ]	12	2	[ [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 4.573758125305176, "b": 4.573758125305176, "c": 4.573758125305176, "alpha": 90, "beta": 90, "gamma": 90 }	225	Be2B	hard_negative	false	null	0	0.054649	0.040718	true	[ "metallic" ]	null
mp-1447	[ "Se", "Sm" ]	[ 62, 62, 62, 62, 34, 34, 34, 34 ]	8	2	[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.886312007904053, "b": 5.886312007904053, "c": 5.886312007904053, "alpha": 90, "beta": 90, "gamma": 90 }	225	SmSe	hard_negative	false	null	0	0	-2.082233	true	[ "metallic" ]	null
mp-1453	[ "Se", "Nd" ]	[ 60, 60, 60, 60, 34, 34, 34, 34 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 5.973929405212402, "b": 5.973929405212402, "c": 5.973929405212402, "alpha": 90, "beta": 90, "gamma": 90 }	225	NdSe	hard_negative	false	null	0	0	-2.106972	true	[ "metallic" ]	null
mp-14549	[ "O", "Cu" ]	[ 29, 29, 29, 29, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 4.233119964599609, "b": 4.233119964599609, "c": 4.233119964599609, "alpha": 90, "beta": 90, "gamma": 90 }	225	CuO	hard_negative	false	null	0	0.171127	-0.771668	true	[ "oxide", "metallic" ]	null
mp-1476	[ "S", "Sc" ]	[ 21, 21, 21, 21, 16, 16, 16, 16 ]	8	2	[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.217570781707764, "b": 5.217570781707764, "c": 5.217570781707764, "alpha": 90, "beta": 90, "gamma": 90 }	225	ScS	hard_negative	false	null	0	0	-2.075287	true	[ "sulfide", "metallic" ]	null
mp-1500	[ "S", "Ba" ]	[ 56, 56, 56, 56, 16, 16, 16, 16 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 6.451351165771484, "b": 6.451351165771484, "c": 6.451351165771484, "alpha": 90, "beta": 90, "gamma": 90 }	225	BaS	general_inorganic	false	null	2.1488	0	-2.329565	false	[ "sulfide" ]	null
mp-1502	[ "Al", "Pt" ]	[ 13, 13, 13, 13, 13, 13, 13, 13, 78, 78, 78, 78 ]	12	2	[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 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 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.898341178894043, "b": 5.898341178894043, "c": 5.898341178894043, "alpha": 90, "beta": 90, "gamma": 90 }	225	Al2Pt	hard_negative	false	null	0	0	-0.98969	true	[ "metallic" ]	null
mp-1513	[ "S", "Co" ]	[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]	68	2	[ [ 0.1264139860868454, 0.8735859990119934, 0.8735859990119934 ], [ 0.1264139860868454, 0.6264140009880066, 0.6264140009880066 ], [ 0.3735860288143158, 0.8735859990119934, 0.3735860288143158 ], [ 0.3735860288143158, 0.6264140009880066, 0.1264139860868454 ], [ 0.1264139860868454, 0.8735859990119934, 0.1264139860868454 ], [ 0, 0.5, 0 ], [ 0.1264139860868454, 0.6264140009880066, 0.3735860288143158 ], [ 0.3735860288143158, 0.8735859990119934, 0.6264140009880066 ], [ 0.3735860288143158, 0.6264140009880066, 0.8735859990119934 ], [ 0.1264139860868454, 0.3735860288143158, 0.3735860288143158 ], [ 0.1264139860868454, 0.1264139860868454, 0.1264139860868454 ], [ 0.3735860288143158, 0.3735860288143158, 0.8735859990119934 ], [ 0.3735860288143158, 0.1264139860868454, 0.6264140009880066 ], [ 0.1264139860868454, 0.3735860288143158, 0.6264140009880066 ], [ 0, 0, 0.5 ], [ 0.1264139860868454, 0.1264139860868454, 0.8735859990119934 ], [ 0.3735860288143158, 0.3735860288143158, 0.1264139860868454 ], [ 0.3735860288143158, 0.1264139860868454, 0.3735860288143158 ], [ 0.6264140009880066, 0.8735859990119934, 0.3735860288143158 ], [ 0.6264140009880066, 0.6264140009880066, 0.1264139860868454 ], [ 0.8735859990119934, 0.8735859990119934, 0.8735859990119934 ], [ 0.8735859990119934, 0.6264140009880066, 0.6264140009880066 ], [ 0.6264140009880066, 0.8735859990119934, 0.6264140009880066 ], [ 0.5, 0.5, 0.5 ], [ 0.6264140009880066, 0.6264140009880066, 0.8735859990119934 ], [ 0.8735859990119934, 0.8735859990119934, 0.1264139860868454 ], [ 0.8735859990119934, 0.6264140009880066, 0.3735860288143158 ], [ 0.6264140009880066, 0.3735860288143158, 0.8735859990119934 ], [ 0.6264140009880066, 0.1264139860868454, 0.6264140009880066 ], [ 0.8735859990119934, 0.3735860288143158, 0.3735860288143158 ], [ 0.8735859990119934, 0.1264139860868454, 0.1264139860868454 ], [ 0.6264140009880066, 0.3735860288143158, 0.1264139860868454 ], [ 0.5, 0, 0 ], [ 0.6264140009880066, 0.1264139860868454, 0.3735860288143158 ], [ 0.8735859990119934, 0.3735860288143158, 0.6264140009880066 ], [ 0.8735859990119934, 0.1264139860868454, 0.8735859990119934 ], [ 0, 0.26121434569358826, 0 ], [ 0, 0.7387856245040894, 0 ], [ 0, 0.5, 0.7612143754959106 ], [ 0, 0.5, 0.23878565430641174 ], [ 0.26121434569358826, 0, 0 ], [ 0.23878565430641174, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0.7612143754959106, 0.5 ], [ 0, 0.23878565430641174, 0.5 ], [ 0, 0, 0.26121434569358826 ], [ 0, 0, 0.7387856245040894 ], [ 0.26121434569358826, 0.5, 0.5 ], [ 0.23878565430641174, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.26121434569358826, 0.5 ], [ 0.5, 0.7387856245040894, 0.5 ], [ 0.5, 0.5, 0.26121434569358826 ], [ 0.5, 0.5, 0.7387856245040894 ], [ 0.7612143754959106, 0, 0.5 ], [ 0.7387856245040894, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0.7612143754959106, 0 ], [ 0.5, 0.23878565430641174, 0 ], [ 0.5, 0, 0.7612143754959106 ], [ 0.5, 0, 0.23878565430641174 ], [ 0.7612143754959106, 0.5, 0 ], [ 0.7387856245040894, 0, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ] ]	{ "a": 9.716827392578125, "b": 9.716827392578125, "c": 9.716827392578125, "alpha": 90, "beta": 90, "gamma": 90 }	225	Co9S8	hard_negative	false	null	0	0	-0.439117	true	[ "sulfide", "metallic" ]	null
mp-1519	[ "Ca", "Te" ]	[ 20, 20, 20, 20, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]	{ "a": 6.391708850860596, "b": 6.391708850860596, "c": 6.391708850860596, "alpha": 90, "beta": 90, "gamma": 90 }	225	CaTe	general_inorganic	false	null	1.5535	0	-1.917514	false	null	null
mp-1525	[ "Te", "Ce" ]	[ 58, 58, 58, 58, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 6.426233291625977, "b": 6.426233291625977, "c": 6.426233291625977, "alpha": 90, "beta": 90, "gamma": 90 }	225	CeTe	hard_negative	false	null	0	0	-1.571866	true	[ "metallic" ]	null
mp-1534	[ "S", "Y" ]	[ 39, 39, 39, 39, 16, 16, 16, 16 ]	8	2	[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.524991989135742, "b": 5.524991989135742, "c": 5.524991989135742, "alpha": 90, "beta": 90, "gamma": 90 }	225	YS	hard_negative	false	null	0	0	-2.242462	true	[ "sulfide", "metallic" ]	null
mp-1546	[ "Mg", "Dy" ]	[ 66, 66, 66, 66, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]	16	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.75 ] ]	{ "a": 7.274007797241211, "b": 7.274007797241211, "c": 7.274007797241211, "alpha": 90, "beta": 90, "gamma": 90 }	225	DyMg3	hard_negative	false	null	0	0	-0.048999	true	[ "metallic" ]	null
mp-1556	[ "Te", "Pu" ]	[ 94, 94, 94, 94, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 6.297410011291504, "b": 6.297410011291504, "c": 6.297410011291504, "alpha": 90, "beta": 90, "gamma": 90 }	225	PuTe	hard_negative	false	null	0	0	-1.103205	true	[ "metallic" ]	null
mp-1560	[ "Te", "La" ]	[ 57, 57, 57, 57, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 6.494261264801025, "b": 6.494261264801025, "c": 6.494261264801025, "alpha": 90, "beta": 90, "gamma": 90 }	225	LaTe	hard_negative	false	null	0	0	-1.804565	true	[ "metallic" ]	null
mp-1561	[ "Se", "Tb" ]	[ 65, 65, 65, 65, 34, 34, 34, 34 ]	8	2	[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.76729154586792, "b": 5.76729154586792, "c": 5.76729154586792, "alpha": 90, "beta": 90, "gamma": 90 }	225	TbSe	hard_negative	false	null	0	0	-1.997316	true	[ "metallic" ]	null
mp-1565	[ "O", "Zr" ]	[ 40, 40, 40, 40, 8, 8, 8, 8, 8, 8, 8, 8 ]	12	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ] ]	{ "a": 5.090145587921143, "b": 5.090145587921143, "c": 5.090145587921143, "alpha": 90, "beta": 90, "gamma": 90 }	225	ZrO2	general_inorganic	false	null	3.125	0.055673	-3.757945	false	[ "oxide" ]	null
mp-1569	[ "Be", "C" ]	[ 4, 4, 4, 4, 4, 4, 4, 4, 6, 6, 6, 6 ]	12	2	[ [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 4.324512004852295, "b": 4.324512004852295, "c": 4.324512004852295, "alpha": 90, "beta": 90, "gamma": 90 }	225	Be2C	general_inorganic	false	null	1.1637	0	-0.230531	false	null	null
mp-15694	[ "As", "Pa" ]	[ 91, 91, 91, 91, 33, 33, 33, 33 ]	8	2	[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.781200885772705, "b": 5.781200885772705, "c": 5.781200885772705, "alpha": 90, "beta": 90, "gamma": 90 }	225	PaAs	hard_negative	false	null	0	0	-1.208501	true	[ "metallic" ]	null
mp-1580	[ "N", "Nb" ]	[ 41, 41, 41, 41, 7, 7, 7, 7 ]	8	2	[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 4.452467918395996, "b": 4.452467918395996, "c": 4.452467918395996, "alpha": 90, "beta": 90, "gamma": 90 }	225	NbN	hard_negative	false	null	0	0.204359	-1.042432	true	[ "metallic" ]	null
mp-1586	[ "Sb", "Nd" ]	[ 60, 60, 60, 60, 51, 51, 51, 51 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 6.40680456161499, "b": 6.40680456161499, "c": 6.40680456161499, "alpha": 90, "beta": 90, "gamma": 90 }	225	NdSb	hard_negative	false	null	0	0	-1.432729	true	[ "metallic" ]	null
mp-1597	[ "O", "U" ]	[ 92, 92, 92, 92, 8, 8, 8, 8, 8, 8, 8, 8 ]	12	2	[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 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 ] ]	{ "a": 5.454010009765625, "b": 5.454010009765625, "c": 5.454010009765625, "alpha": 90, "beta": 90, "gamma": 90 }	225	UO2	hard_negative	false	null	0	0	-3.750444	true	[ "oxide", "metallic" ]	null
mp-1610	[ "S", "Tb" ]	[ 65, 65, 65, 65, 16, 16, 16, 16 ]	8	2	[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.536916732788086, "b": 5.536916732788086, "c": 5.536916732788086, "alpha": 90, "beta": 90, "gamma": 90 }	225	TbS	hard_negative	false	null	0	0	-2.271452	true	[ "sulfide", "metallic" ]	null
mp-1611	[ "O", "Sm" ]	[ 62, 62, 62, 62, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 4.9664459228515625, "b": 4.9664459228515625, "c": 4.9664459228515625, "alpha": 90, "beta": 90, "gamma": 90 }	225	SmO	hard_negative	false	null	0	0.111126	-3.107168	true	[ "oxide", "metallic" ]	null
mp-1623	[ "S", "Er" ]	[ 68, 68, 68, 68, 16, 16, 16, 16 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 5.437251567840576, "b": 5.437251567840576, "c": 5.437251567840576, "alpha": 90, "beta": 90, "gamma": 90 }	225	ErS	hard_negative	false	null	0	0	-2.195086	true	[ "sulfide", "metallic" ]	null
mp-16366	[ "Cu", "Se" ]	[ 29, 29, 29, 29, 29, 29, 29, 29, 34, 34, 34, 34 ]	12	2	[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.802018165588379, "b": 5.802018165588379, "c": 5.802018165588379, "alpha": 90, "beta": 90, "gamma": 90 }	225	Cu2Se	hard_negative	false	null	0	0.133083	-0.025158	true	[ "metallic" ]	null
mp-1646	[ "Li", "Hg" ]	[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 80, 80, 80, 80 ]	16	2	[ [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 6.485893249511719, "b": 6.485893249511719, "c": 6.485893249511719, "alpha": 90, "beta": 90, "gamma": 90 }	225	Li3Hg	hard_negative	true	12	0	0.001298	-0.293955	true	[ "li", "metallic" ]	null
mp-16522	[ "Al", "Pd" ]	[ 13, 13, 13, 13, 13, 13, 13, 13, 46, 46, 46, 46 ]	12	2	[ [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.899071216583252, "b": 5.899071216583252, "c": 5.899071216583252, "alpha": 90, "beta": 90, "gamma": 90 }	225	Al2Pd	hard_negative	false	null	0	0.035681	-0.644576	true	[ "metallic" ]	null
mp-1672	[ "S", "Ca" ]	[ 20, 20, 20, 20, 16, 16, 16, 16 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 5.704748630523682, "b": 5.704748630523682, "c": 5.704748630523682, "alpha": 90, "beta": 90, "gamma": 90 }	225	CaS	general_inorganic	false	null	2.3819	0	-2.436089	false	[ "sulfide" ]	null
mp-16730	[ "N", "Mo" ]	[ 42, 42, 42, 42, 7, 7, 7, 7 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 4.356927871704102, "b": 4.356927871704102, "c": 4.356927871704102, "alpha": 90, "beta": 90, "gamma": 90 }	225	MoN	hard_negative	false	null	0	0.400561	-0.14566	true	[ "metallic" ]	null
mp-1674	[ "Se", "Pr" ]	[ 59, 59, 59, 59, 34, 34, 34, 34 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 6.027974605560303, "b": 6.027974605560303, "c": 6.027974605560303, "alpha": 90, "beta": 90, "gamma": 90 }	225	PrSe	hard_negative	false	null	0	0	-2.105256	true	[ "metallic" ]	null
mp-1688	[ "As", "Er" ]	[ 68, 68, 68, 68, 33, 33, 33, 33 ]	8	2	[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.748539447784424, "b": 5.748539447784424, "c": 5.748539447784424, "alpha": 90, "beta": 90, "gamma": 90 }	225	ErAs	hard_negative	false	null	0	0	-1.781448	true	[ "metallic" ]	null
mp-1708	[ "Y", "Te" ]	[ 39, 39, 39, 39, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 6.160675048828125, "b": 6.160675048828125, "c": 6.160675048828125, "alpha": 90, "beta": 90, "gamma": 90 }	225	YTe	hard_negative	false	null	0	0.0268	-1.483786	true	[ "metallic" ]	null
mp-1719	[ "N", "Pu" ]	[ 94, 94, 94, 94, 7, 7, 7, 7 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 4.948472023010254, "b": 4.948472023010254, "c": 4.948472023010254, "alpha": 90, "beta": 90, "gamma": 90 }	225	PuN	hard_negative	false	null	0	0	-1.674851	true	[ "metallic" ]	null
mp-1738	[ "As", "Sm" ]	[ 62, 62, 62, 62, 33, 33, 33, 33 ]	8	2	[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.952034950256348, "b": 5.952034950256348, "c": 5.952034950256348, "alpha": 90, "beta": 90, "gamma": 90 }	225	SmAs	hard_negative	false	null	0	0	-1.798827	true	[ "metallic" ]	null
mp-1747	[ "K", "Te" ]	[ 19, 19, 19, 19, 19, 19, 19, 19, 52, 52, 52, 52 ]	12	2	[ [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 8.18237590789795, "b": 8.18237590789795, "c": 8.18237590789795, "alpha": 90, "beta": 90, "gamma": 90 }	225	K2Te	general_inorganic	false	null	2.141	0	-1.222005	false	null	null
mp-1748	[ "S", "Nd" ]	[ 60, 60, 60, 60, 16, 16, 16, 16 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 5.752991676330566, "b": 5.752991676330566, "c": 5.752991676330566, "alpha": 90, "beta": 90, "gamma": 90 }	225	NdS	hard_negative	false	null	0	0	-2.297068	true	[ "sulfide", "metallic" ]	null
mp-1751	[ "Sb", "Th" ]	[ 90, 90, 90, 90, 51, 51, 51, 51 ]	8	2	[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 6.378358840942383, "b": 6.378358840942383, "c": 6.378358840942383, "alpha": 90, "beta": 90, "gamma": 90 }	225	ThSb	hard_negative	false	null	0	0	-1.082993	true	[ "metallic" ]	null
mp-1753	[ "As", "Th" ]	[ 90, 90, 90, 90, 33, 33, 33, 33 ]	8	2	[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 6.013704776763916, "b": 6.013704776763916, "c": 6.013704776763916, "alpha": 90, "beta": 90, "gamma": 90 }	225	ThAs	hard_negative	false	null	0	0	-1.608918	true	[ "metallic" ]	null
mp-1766	[ "S", "Tm" ]	[ 69, 69, 69, 69, 16, 16, 16, 16 ]	8	2	[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.406754493713379, "b": 5.406754493713379, "c": 5.406754493713379, "alpha": 90, "beta": 90, "gamma": 90 }	225	TmS	hard_negative	false	null	0	0	-2.178947	true	[ "sulfide", "metallic" ]	null
mp-1776	[ "N", "U" ]	[ 92, 92, 92, 92, 7, 7, 7, 7, 7, 7, 7, 7 ]	12	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ] ]	{ "a": 5.261712551116943, "b": 5.261712551116943, "c": 5.261712551116943, "alpha": 90, "beta": 90, "gamma": 90 }	225	UN2	general_inorganic	false	null	0.6927	0	-1.642954	false	null	null
mp-1779	[ "Te", "Yb" ]	[ 70, 70, 70, 70, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 6.0340046882629395, "b": 6.0340046882629395, "c": 6.0340046882629395, "alpha": 90, "beta": 90, "gamma": 90 }	225	YbTe	general_inorganic	false	null	1.4678	0	-1.327879	false	null	null
mp-1782	[ "Sc", "Se" ]	[ 21, 21, 21, 21, 34, 34, 34, 34 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 5.467909336090088, "b": 5.467909336090088, "c": 5.467909336090088, "alpha": 90, "beta": 90, "gamma": 90 }	225	ScSe	hard_negative	false	null	0	0	-1.788664	true	[ "metallic" ]	null
mp-1784	[ "F", "Cs" ]	[ 55, 55, 55, 55, 9, 9, 9, 9 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]	{ "a": 6.012279033660889, "b": 6.012279033660889, "c": 6.012279033660889, "alpha": 90, "beta": 90, "gamma": 90 }	225	CsF	general_inorganic	false	null	5.2626	0	-2.833272	false	[ "halide" ]	null
mp-1785	[ "Sb", "Pr" ]	[ 59, 59, 59, 59, 51, 51, 51, 51 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 6.458056926727295, "b": 6.458056926727295, "c": 6.458056926727295, "alpha": 90, "beta": 90, "gamma": 90 }	225	PrSb	hard_negative	false	null	0	0	-1.428195	true	[ "metallic" ]	null
mp-1787	[ "Mg", "Nd" ]	[ 60, 60, 60, 60, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]	16	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ] ]	{ "a": 7.389102935791016, "b": 7.389102935791016, "c": 7.389102935791016, "alpha": 90, "beta": 90, "gamma": 90 }	225	NdMg3	hard_negative	false	null	0	0	-0.10229	true	[ "metallic" ]	null
mp-179	[ "Zn", "Y" ]	[ 39, 39, 39, 39, 30, 30, 30, 30 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 5.925973892211914, "b": 5.925973892211914, "c": 5.925973892211914, "alpha": 90, "beta": 90, "gamma": 90 }	225	YZn	hard_negative	false	null	0	0.278624	-0.108534	true	[ "metallic" ]	null
mp-1794	[ "Be", "O" ]	[ 4, 4, 4, 4, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 3.6492440700531006, "b": 3.6492440700531006, "c": 3.6492440700531006, "alpha": 90, "beta": 90, "gamma": 90 }	225	BeO	general_inorganic	false	null	8.1681	0.481475	-2.621381	false	[ "oxide" ]	null
mp-1798	[ "Mg", "Ce" ]	[ 58, 58, 58, 58, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]	16	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ] ]	{ "a": 7.374817848205566, "b": 7.374817848205566, "c": 7.374817848205566, "alpha": 90, "beta": 90, "gamma": 90 }	225	CeMg3	hard_negative	false	null	0	0	-0.054588	true	[ "metallic" ]	null
mp-1811	[ "Te", "Hg" ]	[ 80, 80, 80, 80, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 6.154233932495117, "b": 6.154233932495117, "c": 6.154233932495117, "alpha": 90, "beta": 90, "gamma": 90 }	225	HgTe	hard_negative	false	null	0	0.149671	-0.040465	true	[ "metallic" ]	null
mp-1820	[ "S", "Yb" ]	[ 70, 70, 70, 70, 16, 16, 16, 16 ]	8	2	[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.38126277923584, "b": 5.38126277923584, "c": 5.38126277923584, "alpha": 90, "beta": 90, "gamma": 90 }	225	YbS	general_inorganic	false	null	2.2246	0	-2.156742	false	[ "sulfide" ]	null
mp-1865	[ "N", "U" ]	[ 92, 92, 92, 92, 7, 7, 7, 7 ]	8	2	[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 4.877378463745117, "b": 4.877378463745117, "c": 4.877378463745117, "alpha": 90, "beta": 90, "gamma": 90 }	225	UN	hard_negative	false	null	0	0	-1.581682	true	[ "metallic" ]	null
mp-1876	[ "S", "Sn" ]	[ 50, 50, 50, 50, 16, 16, 16, 16 ]	8	2	[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.81060791015625, "b": 5.81060791015625, "c": 5.81060791015625, "alpha": 90, "beta": 90, "gamma": 90 }	225	SnS	hard_negative	false	null	0.0894	0.091626	-0.380455	false	[ "sulfide" ]	null
mp-1883	[ "Sn", "Te" ]	[ 50, 50, 50, 50, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 6.371625900268555, "b": 6.371625900268555, "c": 6.371625900268555, "alpha": 90, "beta": 90, "gamma": 90 }	225	SnTe	hard_negative	false	null	0.0419	0	-0.26505	false	null	null
mp-18905	[ "O", "Fe" ]	[ 26, 26, 26, 26, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]	{ "a": 4.262428283691406, "b": 4.262428283691406, "c": 4.262428283691406, "alpha": 90, "beta": 90, "gamma": 90 }	225	FeO	hard_negative	false	null	0	0.410175	-1.071345	true	[ "oxide", "metallic" ]	null
mp-1895	[ "O", "Ta" ]	[ 73, 73, 73, 73, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 4.507277965545654, "b": 4.507277965545654, "c": 4.507277965545654, "alpha": 90, "beta": 90, "gamma": 90 }	225	TaO	hard_negative	false	null	0	1.115145	-1.227449	true	[ "oxide", "metallic" ]	null
mp-19006	[ "O", "Mn" ]	[ 25, 25, 25, 25, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 4.447815418243408, "b": 4.447815418243408, "c": 4.447815418243408, "alpha": 90, "beta": 90, "gamma": 90 }	225	MnO	general_inorganic	false	null	0.1844	0.053369	-1.979201	false	[ "oxide" ]	null
mp-19009	[ "O", "Ni" ]	[ 28, 28, 28, 28, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 4.186337471008301, "b": 4.186337471008301, "c": 4.186337471008301, "alpha": 90, "beta": 90, "gamma": 90 }	225	NiO	general_inorganic	false	null	2.3009	0	-1.218085	false	[ "oxide" ]	null
mp-19079	[ "O", "Co" ]	[ 27, 27, 27, 27, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 4.247459888458252, "b": 4.247459888458252, "c": 4.247459888458252, "alpha": 90, "beta": 90, "gamma": 90 }	225	CoO	hard_negative	false	null	0	0.036915	-1.234916	true	[ "oxide", "metallic" ]	null
mp-19091	[ "O", "Cr" ]	[ 24, 24, 24, 24, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 4.450995922088623, "b": 4.450995922088623, "c": 4.450995922088623, "alpha": 90, "beta": 90, "gamma": 90 }	225	CrO	hard_negative	false	null	0	0.367514	-1.604643	true	[ "oxide", "metallic" ]	null
mp-1916	[ "Sb", "Yb" ]	[ 70, 70, 70, 70, 51, 51, 51, 51 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 6.102170467376709, "b": 6.102170467376709, "c": 6.102170467376709, "alpha": 90, "beta": 90, "gamma": 90 }	225	YbSb	hard_negative	false	null	0	0	-1.271972	true	[ "metallic" ]	null
mp-19184	[ "O", "V" ]	[ 23, 23, 23, 23, 8, 8, 8, 8 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]	{ "a": 4.372715473175049, "b": 4.372715473175049, "c": 4.372715473175049, "alpha": 90, "beta": 90, "gamma": 90 }	225	VO	general_inorganic	false	null	0.9701	0.021835	-2.090288	false	[ "oxide" ]	null
mp-1925	[ "S", "Zr" ]	[ 40, 40, 40, 40, 16, 16, 16, 16 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 5.247015953063965, "b": 5.247015953063965, "c": 5.247015953063965, "alpha": 90, "beta": 90, "gamma": 90 }	225	ZrS	hard_negative	false	null	0	0.090774	-1.593786	true	[ "sulfide", "metallic" ]	null
mp-1958	[ "Sr", "Te" ]	[ 38, 38, 38, 38, 52, 52, 52, 52 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 6.711670398712158, "b": 6.711670398712158, "c": 6.711670398712158, "alpha": 90, "beta": 90, "gamma": 90 }	225	SrTe	general_inorganic	false	null	1.7616	0	-2.017692	false	null	null
mp-1959	[ "O", "Pu" ]	[ 94, 94, 94, 94, 8, 8, 8, 8, 8, 8, 8, 8 ]	12	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ] ]	{ "a": 5.368634223937988, "b": 5.368634223937988, "c": 5.368634223937988, "alpha": 90, "beta": 90, "gamma": 90 }	225	PuO2	hard_negative	false	null	0	0	-3.493067	true	[ "oxide", "metallic" ]	null
mp-1960	[ "Li", "O" ]	[ 3, 3, 3, 3, 3, 3, 3, 3, 8, 8, 8, 8 ]	12	2	[ [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 4.6537089347839355, "b": 4.6537089347839355, "c": 4.6537089347839355, "alpha": 90, "beta": 90, "gamma": 90 }	225	Li2O	electrolyte_relevant	true	8	4.8986	0	-2.061598	false	[ "li", "oxide", "electrolyte_candidate" ]	null
mp-19717	[ "Te", "Pb" ]	[ 52, 52, 52, 52, 82, 82, 82, 82 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]	{ "a": 6.5417938232421875, "b": 6.5417938232421875, "c": 6.5417938232421875, "alpha": 90, "beta": 90, "gamma": 90 }	225	TePb	general_inorganic	false	null	0.8063	0	-0.50383	false	null	null
mp-1975	[ "N", "Tm" ]	[ 69, 69, 69, 69, 7, 7, 7, 7 ]	8	2	[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 4.785634517669678, "b": 4.785634517669678, "c": 4.785634517669678, "alpha": 90, "beta": 90, "gamma": 90 }	225	TmN	general_inorganic	false	null	0.1529	0	-2.152056	false	null	null
mp-19830	[ "N", "Er" ]	[ 68, 68, 68, 68, 7, 7, 7, 7 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]	{ "a": 4.817598819732666, "b": 4.817598819732666, "c": 4.817598819732666, "alpha": 90, "beta": 90, "gamma": 90 }	225	ErN	general_inorganic	false	null	0.1243	0	-2.099609	false	null	null
mp-19962	[ "Sn", "Pt" ]	[ 50, 50, 50, 50, 50, 50, 50, 50, 78, 78, 78, 78 ]	12	2	[ [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 6.486192226409912, "b": 6.486192226409912, "c": 6.486192226409912, "alpha": 90, "beta": 90, "gamma": 90 }	225	Sn2Pt	hard_negative	false	null	0	0	-0.450467	true	[ "metallic" ]	null
mp-2002	[ "Cu", "Sb" ]	[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 51, 51, 51, 51 ]	16	2	[ [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 6.2259039878845215, "b": 6.2259039878845215, "c": 6.2259039878845215, "alpha": 90, "beta": 90, "gamma": 90 }	225	Cu3Sb	hard_negative	false	null	0	0.163046	0.163046	true	[ "metallic" ]	null
mp-2011	[ "P", "U" ]	[ 92, 92, 92, 92, 15, 15, 15, 15 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]	{ "a": 5.7114033699035645, "b": 5.7114033699035645, "c": 5.7114033699035645, "alpha": 90, "beta": 90, "gamma": 90 }	225	UP	hard_negative	false	null	0	0	-1.256325	true	[ "metallic" ]	null
mp-2014	[ "P", "Dy" ]	[ 66, 66, 66, 66, 15, 15, 15, 15 ]	8	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]	{ "a": 5.664151191711426, "b": 5.664151191711426, "c": 5.664151191711426, "alpha": 90, "beta": 90, "gamma": 90 }	225	DyP	hard_negative	false	null	0	0	-1.856366	true	[ "metallic" ]	null
mp-20158	[ "O", "Pb" ]	[ 82, 82, 82, 82, 8, 8, 8, 8, 8, 8, 8, 8 ]	12	2	[ [ 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, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 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 ] ]	{ "a": 5.403984069824219, "b": 5.403984069824219, "c": 5.403984069824219, "alpha": 90, "beta": 90, "gamma": 90 }	225	PbO2	hard_negative	false	null	0	0.106633	-1.193014	true	[ "oxide", "metallic" ]	null
mp-2017	[ "As", "Lu" ]	[ 71, 71, 71, 71, 33, 33, 33, 33 ]	8	2	[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]	{ "a": 5.676381587982178, "b": 5.676381587982178, "c": 5.676381587982178, "alpha": 90, "beta": 90, "gamma": 90 }	225	LuAs	hard_negative	false	null	0	0	-1.736683	true	[ "metallic" ]	null
mp-2018	[ "Al", "Fe" ]	[ 13, 13, 13, 13, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 ]	16	2	[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ] ]	{ "a": 5.774284362792969, "b": 5.774284362792969, "c": 5.774284362792969, "alpha": 90, "beta": 90, "gamma": 90 }	225	AlFe3	hard_negative	false	null	0	0.035354	-0.163539	true	[ "metallic" ]	null

mp-1253

[ "Se", "Ba" ]

[ 56, 56, 56, 56, 34, 34, 34, 34 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]

{ "a": 6.667243957519531, "b": 6.667243957519531, "c": 6.667243957519531, "alpha": 90, "beta": 90, "gamma": 90 }

225

BaSe

general_inorganic

false

null

1.9488

0

-2.283762

false

null

mp-1254

[ "Te", "Lu" ]

[ 71, 71, 71, 71, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 6.013817310333252, "b": 6.013817310333252, "c": 6.013817310333252, "alpha": 90, "beta": 90, "gamma": 90 }

225

LuTe

hard_negative

false

null

0

0.060455

-1.279857

true

[ "metallic" ]

null

mp-1255847

[ "Na", "Al" ]

[ 11, 11, 11, 11, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]

16

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 6.77322244644165, "b": 6.77322244644165, "c": 6.77322244644165, "alpha": 90, "beta": 90, "gamma": 90 }

225

NaAl3

hard_negative

false

null

0

0.223425

true

[ "metallic" ]

null

mp-12570

[ "B", "Th" ]

[ 90, 90, 90, 90, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 ]

52

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.8313263058662415, 0, 0.33132627606391907 ], [ 0.16867372393608093, 0, 0.6686736941337585 ], [ 0, 0.16867372393608093, 0.6686736941337585 ], [ 0, 0.8313263058662415, 0.6686736941337585 ], [ 0.16867372393608093, 0, 0.33132627606391907 ], [ 0.8313263058662415, 0, 0.6686736941337585 ], [ 0.16867372393608093, 0.16867372393608093, 0.5 ], [ 0.16867372393608093, 0.8313263058662415, 0.5 ], [ 0, 0.16867372393608093, 0.33132627606391907 ], [ 0.8313263058662415, 0.8313263058662415, 0.5 ], [ 0.8313263058662415, 0.16867372393608093, 0.5 ], [ 0, 0.8313263058662415, 0.33132627606391907 ], [ 0.8313263058662415, 0.5, 0.8313263058662415 ], [ 0.16867372393608093, 0.5, 0.16867372393608093 ], [ 0, 0.6686736941337585, 0.16867372393608093 ], [ 0, 0.33132627606391907, 0.16867372393608093 ], [ 0.16867372393608093, 0.5, 0.8313263058662415 ], [ 0.8313263058662415, 0.5, 0.16867372393608093 ], [ 0.16867372393608093, 0.6686736941337585, 0 ], [ 0.16867372393608093, 0.33132627606391907, 0 ], [ 0, 0.6686736941337585, 0.8313263058662415 ], [ 0.8313263058662415, 0.33132627606391907, 0 ], [ 0.8313263058662415, 0.6686736941337585, 0 ], [ 0, 0.33132627606391907, 0.8313263058662415 ], [ 0.33132627606391907, 0, 0.8313263058662415 ], [ 0.6686736941337585, 0, 0.16867372393608093 ], [ 0.5, 0.16867372393608093, 0.16867372393608093 ], [ 0.5, 0.8313263058662415, 0.16867372393608093 ], [ 0.6686736941337585, 0, 0.8313263058662415 ], [ 0.33132627606391907, 0, 0.16867372393608093 ], [ 0.6686736941337585, 0.16867372393608093, 0 ], [ 0.6686736941337585, 0.8313263058662415, 0 ], [ 0.5, 0.16867372393608093, 0.8313263058662415 ], [ 0.33132627606391907, 0.8313263058662415, 0 ], [ 0.33132627606391907, 0.16867372393608093, 0 ], [ 0.5, 0.8313263058662415, 0.8313263058662415 ], [ 0.33132627606391907, 0.5, 0.33132627606391907 ], [ 0.6686736941337585, 0.5, 0.6686736941337585 ], [ 0.5, 0.6686736941337585, 0.6686736941337585 ], [ 0.5, 0.33132627606391907, 0.6686736941337585 ], [ 0.6686736941337585, 0.5, 0.33132627606391907 ], [ 0.33132627606391907, 0.5, 0.6686736941337585 ], [ 0.6686736941337585, 0.6686736941337585, 0.5 ], [ 0.6686736941337585, 0.33132627606391907, 0.5 ], [ 0.5, 0.6686736941337585, 0.33132627606391907 ], [ 0.33132627606391907, 0.33132627606391907, 0.5 ], [ 0.33132627606391907, 0.6686736941337585, 0.5 ], [ 0.5, 0.33132627606391907, 0.33132627606391907 ] ]

{ "a": 7.600083351135254, "b": 7.600083351135254, "c": 7.600083351135254, "alpha": 90, "beta": 90, "gamma": 90 }

225

ThB12

hard_negative

false

null

0

0.028048

-0.255651

true

[ "metallic" ]

null

mp-12608

[ "Cu", "Pt" ]

[ 29, 29, 29, 29, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]

32

2

[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.25, 0, 0.25 ], [ 0, 0.25, 0.25 ], [ 0, 0.75, 0.25 ], [ 0.75, 0, 0.25 ], [ 0.75, 0.25, 0.5 ], [ 0.25, 0.75, 0 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.5, 0.75 ], [ 0, 0.75, 0.75 ], [ 0, 0.25, 0.75 ], [ 0.75, 0.5, 0.75 ], [ 0.75, 0.75, 0 ], [ 0.25, 0.25, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.75, 0, 0.75 ], [ 0.5, 0.25, 0.75 ], [ 0.5, 0.75, 0.75 ], [ 0.25, 0, 0.75 ], [ 0.25, 0.25, 0 ], [ 0.75, 0.75, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.5, 0.25 ], [ 0.5, 0.75, 0.25 ], [ 0.5, 0.25, 0.25 ], [ 0.25, 0.5, 0.25 ], [ 0.25, 0.75, 0.5 ], [ 0.75, 0.25, 0 ] ]

{ "a": 7.812801361083984, "b": 7.812801361083984, "c": 7.812801361083984, "alpha": 90, "beta": 90, "gamma": 90 }

225

CuPt7

hard_negative

false

null

0

-0.105696

true

[ "metallic" ]

null

mp-1265

[ "O", "Mg" ]

[ 12, 12, 12, 12, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 4.194002628326416, "b": 4.194002628326416, "c": 4.194002628326416, "alpha": 90, "beta": 90, "gamma": 90 }

225

MgO

general_inorganic

false

null

4.4292

0

-3.038309

false

[ "oxide" ]

null

mp-1266

[ "Na", "Se" ]

[ 11, 11, 11, 11, 11, 11, 11, 11, 34, 34, 34, 34 ]

12

2

[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 6.759551048278809, "b": 6.759551048278809, "c": 6.759551048278809, "alpha": 90, "beta": 90, "gamma": 90 }

225

Na2Se

general_inorganic

false

null

2.0153

0

-1.269577

false

null

mp-1269

[ "S", "Sm" ]

[ 62, 62, 62, 62, 16, 16, 16, 16 ]

8

2

[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.662001609802246, "b": 5.662001609802246, "c": 5.662001609802246, "alpha": 90, "beta": 90, "gamma": 90 }

225

SmS

hard_negative

false

null

0

-2.27385

true

[ "sulfide", "metallic" ]

null

mp-12777

[ "Al", "Cu" ]

[ 13, 13, 13, 13, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]

16

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]

{ "a": 5.776021957397461, "b": 5.776021957397461, "c": 5.776021957397461, "alpha": 90, "beta": 90, "gamma": 90 }

225

AlCu3

hard_negative

false

null

0

0.021051

-0.180917

true

[ "metallic" ]

null

mp-1280

[ "Te", "Er" ]

[ 68, 68, 68, 68, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 6.083628177642822, "b": 6.083628177642822, "c": 6.083628177642822, "alpha": 90, "beta": 90, "gamma": 90 }

225

ErTe

hard_negative

false

null

0

0.005916

-1.405232

true

[ "metallic" ]

null

mp-1282

[ "C", "V" ]

[ 23, 23, 23, 23, 6, 6, 6, 6 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 4.161945819854736, "b": 4.161945819854736, "c": 4.161945819854736, "alpha": 90, "beta": 90, "gamma": 90 }

225

VC

hard_negative

false

null

0

0.088109

-0.49429

true

[ "metallic" ]

null

mp-12874

[ "Si", "Ru" ]

[ 14, 14, 14, 14, 14, 14, 14, 14, 44, 44, 44, 44 ]

12

2

[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 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 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.68258810043335, "b": 5.68258810043335, "c": 5.68258810043335, "alpha": 90, "beta": 90, "gamma": 90 }

225

Si2Ru

hard_negative

false

null

0

0.288921

-0.27282

true

[ "metallic" ]

null

mp-1302

[ "O", "Pr" ]

[ 59, 59, 59, 59, 8, 8, 8, 8, 8, 8, 8, 8 ]

12

2

[ [ 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, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 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 ] ]

{ "a": 5.725061893463135, "b": 5.725061893463135, "c": 5.725061893463135, "alpha": 90, "beta": 90, "gamma": 90 }

225

PrO2

hard_negative

false

null

0

0.086906

-3.020819

true

[ "oxide", "metallic" ]

null

mp-13136

[ "C", "W" ]

[ 74, 74, 74, 74, 6, 6, 6, 6 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 4.3853678703308105, "b": 4.3853678703308105, "c": 4.3853678703308105, "alpha": 90, "beta": 90, "gamma": 90 }

225

WC

hard_negative

false

null

0

0.447661

0.29412

true

[ "metallic" ]

null

mp-1315

[ "Mg", "S" ]

[ 12, 12, 12, 12, 16, 16, 16, 16 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]

{ "a": 5.208795070648193, "b": 5.208795070648193, "c": 5.208795070648193, "alpha": 90, "beta": 90, "gamma": 90 }

225

MgS

general_inorganic

false

null

2.7574

0

-1.661984

false

[ "sulfide" ]

null

mp-13175

[ "N", "Pt" ]

[ 78, 78, 78, 78, 7, 7, 7, 7 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 4.492847919464111, "b": 4.492847919464111, "c": 4.492847919464111, "alpha": 90, "beta": 90, "gamma": 90 }

225

PtN

hard_negative

false

null

0

1.204402

true

[ "metallic" ]

null

mp-13181

[ "F", "La" ]

[ 57, 57, 57, 57, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]

16

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]

{ "a": 5.86327600479126, "b": 5.86327600479126, "c": 5.86327600479126, "alpha": 90, "beta": 90, "gamma": 90 }

225

LaF3

general_inorganic

false

null

4.8904

0.181417

-4.326851

false

[ "halide" ]

null

mp-1342

[ "O", "Ba" ]

[ 56, 56, 56, 56, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 5.580783367156982, "b": 5.580783367156982, "c": 5.580783367156982, "alpha": 90, "beta": 90, "gamma": 90 }

225

BaO

general_inorganic

false

null

2.0906

0

-2.823643

false

[ "oxide" ]

null

mp-1352

[ "N", "Zr" ]

[ 40, 40, 40, 40, 7, 7, 7, 7 ]

8

2

[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 4.588531017303467, "b": 4.588531017303467, "c": 4.588531017303467, "alpha": 90, "beta": 90, "gamma": 90 }

225

ZrN

hard_negative

false

null

0

-1.975506

true

[ "metallic" ]

null

mp-1355

[ "Mn", "Y" ]

[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25 ]

116

2

[ [ 0, 0, 0.7947989702224731 ], [ 0.5, 0.7052010297775269, 0 ], [ 0.20520099997520447, 0, 0 ], [ 0.5, 0, 0.7052010297775269 ], [ 0.5, 0.29479900002479553, 0 ], [ 0.7947989702224731, 0, 0 ], [ 0, 0.5, 0.29479900002479553 ], [ 0.5, 0.20520099997520447, 0.5 ], [ 0.20520099997520447, 0.5, 0.5 ], [ 0.5, 0.5, 0.20520099997520447 ], [ 0.5, 0.7947989702224731, 0.5 ], [ 0.7947989702224731, 0.5, 0.5 ], [ 0.5, 0, 0.29479900002479553 ], [ 0, 0.7052010297775269, 0.5 ], [ 0.7052010297775269, 0, 0.5 ], [ 0, 0, 0.20520099997520447 ], [ 0, 0.29479900002479553, 0.5 ], [ 0.29479900002479553, 0, 0.5 ], [ 0.5, 0.5, 0.7947989702224731 ], [ 0, 0.20520099997520447, 0 ], [ 0.7052010297775269, 0.5, 0 ], [ 0, 0.5, 0.7052010297775269 ], [ 0, 0.7947989702224731, 0 ], [ 0.29479900002479553, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0 ], [ 0.25, 0, 0.75 ], [ 0, 0.25, 0.75 ], [ 0.25, 0.75, 0 ], [ 0.75, 0, 0.75 ], [ 0, 0.75, 0.75 ], [ 0.1778566688299179, 0.1778566688299179, 0.8221433162689209 ], [ 0.1778566688299179, 0.3221433460712433, 0.6778566837310791 ], [ 0.3221433460712433, 0.1778566688299179, 0.6778566837310791 ], [ 0.3221433460712433, 0.3221433460712433, 0.8221433162689209 ], [ 0.3221433460712433, 0.8221433162689209, 0.6778566837310791 ], [ 0.3221433460712433, 0.6778566837310791, 0.8221433162689209 ], [ 0.1778566688299179, 0.8221433162689209, 0.8221433162689209 ], [ 0.1778566688299179, 0.6778566837310791, 0.6778566837310791 ], [ 0.8779429793357849, 0.8779429793357849, 0.6220570206642151 ], [ 0.3779430091381073, 0.1220569983124733, 0.8779429793357849 ], [ 0.6220570206642151, 0.8779429793357849, 0.8779429793357849 ], [ 0.1220569983124733, 0.1220569983124733, 0.6220570206642151 ], [ 0.6220570206642151, 0.1220569983124733, 0.8779429793357849 ], [ 0.1220569983124733, 0.8779429793357849, 0.6220570206642151 ], [ 0.8779429793357849, 0.1220569983124733, 0.6220570206642151 ], [ 0.3779430091381073, 0.8779429793357849, 0.8779429793357849 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.5, 0.25 ], [ 0, 0.75, 0.25 ], [ 0.25, 0.25, 0.5 ], [ 0.75, 0.5, 0.25 ], [ 0, 0.25, 0.25 ], [ 0.1778566688299179, 0.6778566837310791, 0.3221433460712433 ], [ 0.1778566688299179, 0.8221433162689209, 0.1778566688299179 ], [ 0.3221433460712433, 0.6778566837310791, 0.1778566688299179 ], [ 0.3221433460712433, 0.8221433162689209, 0.3221433460712433 ], [ 0.3221433460712433, 0.3221433460712433, 0.1778566688299179 ], [ 0.3221433460712433, 0.1778566688299179, 0.3221433460712433 ], [ 0.1778566688299179, 0.3221433460712433, 0.3221433460712433 ], [ 0.1778566688299179, 0.1778566688299179, 0.1778566688299179 ], [ 0.8779429793357849, 0.3779430091381073, 0.1220569983124733 ], [ 0.3779430091381073, 0.6220570206642151, 0.3779430091381073 ], [ 0.6220570206642151, 0.3779430091381073, 0.3779430091381073 ], [ 0.1220569983124733, 0.6220570206642151, 0.1220569983124733 ], [ 0.6220570206642151, 0.6220570206642151, 0.3779430091381073 ], [ 0.1220569983124733, 0.3779430091381073, 0.1220569983124733 ], [ 0.8779429793357849, 0.6220570206642151, 0.1220569983124733 ], [ 0.3779430091381073, 0.3779430091381073, 0.3779430091381073 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0, 0.25 ], [ 0.5, 0.25, 0.25 ], [ 0.75, 0.75, 0.5 ], [ 0.25, 0, 0.25 ], [ 0.5, 0.75, 0.25 ], [ 0.6778566837310791, 0.1778566688299179, 0.3221433460712433 ], [ 0.6778566837310791, 0.3221433460712433, 0.1778566688299179 ], [ 0.8221433162689209, 0.1778566688299179, 0.1778566688299179 ], [ 0.8221433162689209, 0.3221433460712433, 0.3221433460712433 ], [ 0.8221433162689209, 0.8221433162689209, 0.1778566688299179 ], [ 0.8221433162689209, 0.6778566837310791, 0.3221433460712433 ], [ 0.6778566837310791, 0.8221433162689209, 0.3221433460712433 ], [ 0.6778566837310791, 0.6778566837310791, 0.1778566688299179 ], [ 0.3779430091381073, 0.8779429793357849, 0.1220569983124733 ], [ 0.8779429793357849, 0.1220569983124733, 0.3779430091381073 ], [ 0.1220569983124733, 0.8779429793357849, 0.3779430091381073 ], [ 0.6220570206642151, 0.1220569983124733, 0.1220569983124733 ], [ 0.1220569983124733, 0.1220569983124733, 0.3779430091381073 ], [ 0.6220570206642151, 0.8779429793357849, 0.1220569983124733 ], [ 0.3779430091381073, 0.1220569983124733, 0.1220569983124733 ], [ 0.8779429793357849, 0.8779429793357849, 0.3779430091381073 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.5, 0.75 ], [ 0.5, 0.75, 0.75 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.5, 0.75 ], [ 0.5, 0.25, 0.75 ], [ 0.6778566837310791, 0.6778566837310791, 0.8221433162689209 ], [ 0.6778566837310791, 0.8221433162689209, 0.6778566837310791 ], [ 0.8221433162689209, 0.6778566837310791, 0.6778566837310791 ], [ 0.8221433162689209, 0.8221433162689209, 0.8221433162689209 ], [ 0.8221433162689209, 0.3221433460712433, 0.6778566837310791 ], [ 0.8221433162689209, 0.1778566688299179, 0.8221433162689209 ], [ 0.6778566837310791, 0.3221433460712433, 0.8221433162689209 ], [ 0.6778566837310791, 0.1778566688299179, 0.6778566837310791 ], [ 0.3779430091381073, 0.3779430091381073, 0.6220570206642151 ], [ 0.8779429793357849, 0.6220570206642151, 0.8779429793357849 ], [ 0.1220569983124733, 0.3779430091381073, 0.8779429793357849 ], [ 0.6220570206642151, 0.6220570206642151, 0.6220570206642151 ], [ 0.1220569983124733, 0.6220570206642151, 0.8779429793357849 ], [ 0.6220570206642151, 0.3779430091381073, 0.6220570206642151 ], [ 0.3779430091381073, 0.6220570206642151, 0.6220570206642151 ], [ 0.8779429793357849, 0.3779430091381073, 0.8779429793357849 ] ]

{ "a": 12.088308334350586, "b": 12.088308334350586, "c": 12.088308334350586, "alpha": 90, "beta": 90, "gamma": 90 }

225

Y6Mn23

hard_negative

false

null

0

0.097653

true

[ "metallic" ]

null

mp-1367

[ "Mg", "Si" ]

[ 12, 12, 12, 12, 12, 12, 12, 12, 14, 14, 14, 14 ]

12

2

[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 6.339635848999023, "b": 6.339635848999023, "c": 6.339635848999023, "alpha": 90, "beta": 90, "gamma": 90 }

225

Mg2Si

general_inorganic

false

null

0.218

0

-0.108599

false

null

mp-1394

[ "O", "Rb" ]

[ 37, 37, 37, 37, 37, 37, 37, 37, 8, 8, 8, 8 ]

12

2

[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 6.762450218200684, "b": 6.762450218200684, "c": 6.762450218200684, "alpha": 90, "beta": 90, "gamma": 90 }

225

Rb2O

general_inorganic

false

null

1.3192

0.00317

-1.129999

false

[ "oxide" ]

null

mp-1406

[ "Mn", "Te" ]

[ 25, 25, 25, 25, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 5.880345344543457, "b": 5.880345344543457, "c": 5.880345344543457, "alpha": 90, "beta": 90, "gamma": 90 }

225

MnTe

hard_negative

false

null

0

0.061231

-0.550237

true

[ "metallic" ]

null

mp-1410

[ "N", "Dy" ]

[ 66, 66, 66, 66, 7, 7, 7, 7 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]

{ "a": 4.889034271240234, "b": 4.889034271240234, "c": 4.889034271240234, "alpha": 90, "beta": 90, "gamma": 90 }

225

DyN

hard_negative

false

null

0.0431

0

-2.020705

false

null

mp-1415

[ "Ca", "Se" ]

[ 20, 20, 20, 20, 34, 34, 34, 34 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]

{ "a": 5.940476417541504, "b": 5.940476417541504, "c": 5.940476417541504, "alpha": 90, "beta": 90, "gamma": 90 }

225

CaSe

general_inorganic

false

null

2.0728

0

-2.315958

false

null

mp-1432

[ "Be", "B" ]

[ 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5 ]

12

2

[ [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 4.573758125305176, "b": 4.573758125305176, "c": 4.573758125305176, "alpha": 90, "beta": 90, "gamma": 90 }

225

Be2B

hard_negative

false

null

0

0.054649

0.040718

true

[ "metallic" ]

null

mp-1447

[ "Se", "Sm" ]

[ 62, 62, 62, 62, 34, 34, 34, 34 ]

8

2

[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.886312007904053, "b": 5.886312007904053, "c": 5.886312007904053, "alpha": 90, "beta": 90, "gamma": 90 }

225

SmSe

hard_negative

false

null

0

-2.082233

true

[ "metallic" ]

null

mp-1453

[ "Se", "Nd" ]

[ 60, 60, 60, 60, 34, 34, 34, 34 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 5.973929405212402, "b": 5.973929405212402, "c": 5.973929405212402, "alpha": 90, "beta": 90, "gamma": 90 }

225

NdSe

hard_negative

false

null

0

-2.106972

true

[ "metallic" ]

null

mp-14549

[ "O", "Cu" ]

[ 29, 29, 29, 29, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 4.233119964599609, "b": 4.233119964599609, "c": 4.233119964599609, "alpha": 90, "beta": 90, "gamma": 90 }

225

CuO

hard_negative

false

null

0

0.171127

-0.771668

true

[ "oxide", "metallic" ]

null

mp-1476

[ "S", "Sc" ]

[ 21, 21, 21, 21, 16, 16, 16, 16 ]

8

2

[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.217570781707764, "b": 5.217570781707764, "c": 5.217570781707764, "alpha": 90, "beta": 90, "gamma": 90 }

225

ScS

hard_negative

false

null

0

-2.075287

true

[ "sulfide", "metallic" ]

null

mp-1500

[ "S", "Ba" ]

[ 56, 56, 56, 56, 16, 16, 16, 16 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 6.451351165771484, "b": 6.451351165771484, "c": 6.451351165771484, "alpha": 90, "beta": 90, "gamma": 90 }

225

BaS

general_inorganic

false

null

2.1488

0

-2.329565

false

[ "sulfide" ]

null

mp-1502

[ "Al", "Pt" ]

[ 13, 13, 13, 13, 13, 13, 13, 13, 78, 78, 78, 78 ]

12

2

[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 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 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.898341178894043, "b": 5.898341178894043, "c": 5.898341178894043, "alpha": 90, "beta": 90, "gamma": 90 }

225

Al2Pt

hard_negative

false

null

0

-0.98969

true

[ "metallic" ]

null

mp-1513

[ "S", "Co" ]

[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]

68

2

[ [ 0.1264139860868454, 0.8735859990119934, 0.8735859990119934 ], [ 0.1264139860868454, 0.6264140009880066, 0.6264140009880066 ], [ 0.3735860288143158, 0.8735859990119934, 0.3735860288143158 ], [ 0.3735860288143158, 0.6264140009880066, 0.1264139860868454 ], [ 0.1264139860868454, 0.8735859990119934, 0.1264139860868454 ], [ 0, 0.5, 0 ], [ 0.1264139860868454, 0.6264140009880066, 0.3735860288143158 ], [ 0.3735860288143158, 0.8735859990119934, 0.6264140009880066 ], [ 0.3735860288143158, 0.6264140009880066, 0.8735859990119934 ], [ 0.1264139860868454, 0.3735860288143158, 0.3735860288143158 ], [ 0.1264139860868454, 0.1264139860868454, 0.1264139860868454 ], [ 0.3735860288143158, 0.3735860288143158, 0.8735859990119934 ], [ 0.3735860288143158, 0.1264139860868454, 0.6264140009880066 ], [ 0.1264139860868454, 0.3735860288143158, 0.6264140009880066 ], [ 0, 0, 0.5 ], [ 0.1264139860868454, 0.1264139860868454, 0.8735859990119934 ], [ 0.3735860288143158, 0.3735860288143158, 0.1264139860868454 ], [ 0.3735860288143158, 0.1264139860868454, 0.3735860288143158 ], [ 0.6264140009880066, 0.8735859990119934, 0.3735860288143158 ], [ 0.6264140009880066, 0.6264140009880066, 0.1264139860868454 ], [ 0.8735859990119934, 0.8735859990119934, 0.8735859990119934 ], [ 0.8735859990119934, 0.6264140009880066, 0.6264140009880066 ], [ 0.6264140009880066, 0.8735859990119934, 0.6264140009880066 ], [ 0.5, 0.5, 0.5 ], [ 0.6264140009880066, 0.6264140009880066, 0.8735859990119934 ], [ 0.8735859990119934, 0.8735859990119934, 0.1264139860868454 ], [ 0.8735859990119934, 0.6264140009880066, 0.3735860288143158 ], [ 0.6264140009880066, 0.3735860288143158, 0.8735859990119934 ], [ 0.6264140009880066, 0.1264139860868454, 0.6264140009880066 ], [ 0.8735859990119934, 0.3735860288143158, 0.3735860288143158 ], [ 0.8735859990119934, 0.1264139860868454, 0.1264139860868454 ], [ 0.6264140009880066, 0.3735860288143158, 0.1264139860868454 ], [ 0.5, 0, 0 ], [ 0.6264140009880066, 0.1264139860868454, 0.3735860288143158 ], [ 0.8735859990119934, 0.3735860288143158, 0.6264140009880066 ], [ 0.8735859990119934, 0.1264139860868454, 0.8735859990119934 ], [ 0, 0.26121434569358826, 0 ], [ 0, 0.7387856245040894, 0 ], [ 0, 0.5, 0.7612143754959106 ], [ 0, 0.5, 0.23878565430641174 ], [ 0.26121434569358826, 0, 0 ], [ 0.23878565430641174, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0.7612143754959106, 0.5 ], [ 0, 0.23878565430641174, 0.5 ], [ 0, 0, 0.26121434569358826 ], [ 0, 0, 0.7387856245040894 ], [ 0.26121434569358826, 0.5, 0.5 ], [ 0.23878565430641174, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.26121434569358826, 0.5 ], [ 0.5, 0.7387856245040894, 0.5 ], [ 0.5, 0.5, 0.26121434569358826 ], [ 0.5, 0.5, 0.7387856245040894 ], [ 0.7612143754959106, 0, 0.5 ], [ 0.7387856245040894, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0.7612143754959106, 0 ], [ 0.5, 0.23878565430641174, 0 ], [ 0.5, 0, 0.7612143754959106 ], [ 0.5, 0, 0.23878565430641174 ], [ 0.7612143754959106, 0.5, 0 ], [ 0.7387856245040894, 0, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ] ]

{ "a": 9.716827392578125, "b": 9.716827392578125, "c": 9.716827392578125, "alpha": 90, "beta": 90, "gamma": 90 }

225

Co9S8

hard_negative

false

null

0

-0.439117

true

[ "sulfide", "metallic" ]

null

mp-1519

[ "Ca", "Te" ]

[ 20, 20, 20, 20, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]

{ "a": 6.391708850860596, "b": 6.391708850860596, "c": 6.391708850860596, "alpha": 90, "beta": 90, "gamma": 90 }

225

CaTe

general_inorganic

false

null

1.5535

0

-1.917514

false

null

mp-1525

[ "Te", "Ce" ]

[ 58, 58, 58, 58, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 6.426233291625977, "b": 6.426233291625977, "c": 6.426233291625977, "alpha": 90, "beta": 90, "gamma": 90 }

225

CeTe

hard_negative

false

null

0

-1.571866

true

[ "metallic" ]

null

mp-1534

[ "S", "Y" ]

[ 39, 39, 39, 39, 16, 16, 16, 16 ]

8

2

[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.524991989135742, "b": 5.524991989135742, "c": 5.524991989135742, "alpha": 90, "beta": 90, "gamma": 90 }

225

YS

hard_negative

false

null

0

-2.242462

true

[ "sulfide", "metallic" ]

null

mp-1546

[ "Mg", "Dy" ]

[ 66, 66, 66, 66, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.75 ] ]

{ "a": 7.274007797241211, "b": 7.274007797241211, "c": 7.274007797241211, "alpha": 90, "beta": 90, "gamma": 90 }

225

DyMg3

hard_negative

false

null

0

-0.048999

true

[ "metallic" ]

null

mp-1556

[ "Te", "Pu" ]

[ 94, 94, 94, 94, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 6.297410011291504, "b": 6.297410011291504, "c": 6.297410011291504, "alpha": 90, "beta": 90, "gamma": 90 }

225

PuTe

hard_negative

false

null

0

-1.103205

true

[ "metallic" ]

null

mp-1560

[ "Te", "La" ]

[ 57, 57, 57, 57, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 6.494261264801025, "b": 6.494261264801025, "c": 6.494261264801025, "alpha": 90, "beta": 90, "gamma": 90 }

225

LaTe

hard_negative

false

null

0

-1.804565

true

[ "metallic" ]

null

mp-1561

[ "Se", "Tb" ]

[ 65, 65, 65, 65, 34, 34, 34, 34 ]

8

2

[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.76729154586792, "b": 5.76729154586792, "c": 5.76729154586792, "alpha": 90, "beta": 90, "gamma": 90 }

225

TbSe

hard_negative

false

null

0

-1.997316

true

[ "metallic" ]

null

mp-1565

[ "O", "Zr" ]

[ 40, 40, 40, 40, 8, 8, 8, 8, 8, 8, 8, 8 ]

12

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ] ]

{ "a": 5.090145587921143, "b": 5.090145587921143, "c": 5.090145587921143, "alpha": 90, "beta": 90, "gamma": 90 }

225

ZrO2

general_inorganic

false

null

3.125

0.055673

-3.757945

false

[ "oxide" ]

null

mp-1569

[ "Be", "C" ]

[ 4, 4, 4, 4, 4, 4, 4, 4, 6, 6, 6, 6 ]

12

2

[ [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 4.324512004852295, "b": 4.324512004852295, "c": 4.324512004852295, "alpha": 90, "beta": 90, "gamma": 90 }

225

Be2C

general_inorganic

false

null

1.1637

0

-0.230531

false

null

mp-15694

[ "As", "Pa" ]

[ 91, 91, 91, 91, 33, 33, 33, 33 ]

8

2

[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.781200885772705, "b": 5.781200885772705, "c": 5.781200885772705, "alpha": 90, "beta": 90, "gamma": 90 }

225

PaAs

hard_negative

false

null

0

-1.208501

true

[ "metallic" ]

null

mp-1580

[ "N", "Nb" ]

[ 41, 41, 41, 41, 7, 7, 7, 7 ]

8

2

[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 4.452467918395996, "b": 4.452467918395996, "c": 4.452467918395996, "alpha": 90, "beta": 90, "gamma": 90 }

225

NbN

hard_negative

false

null

0

0.204359

-1.042432

true

[ "metallic" ]

null

mp-1586

[ "Sb", "Nd" ]

[ 60, 60, 60, 60, 51, 51, 51, 51 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 6.40680456161499, "b": 6.40680456161499, "c": 6.40680456161499, "alpha": 90, "beta": 90, "gamma": 90 }

225

NdSb

hard_negative

false

null

0

-1.432729

true

[ "metallic" ]

null

mp-1597

[ "O", "U" ]

[ 92, 92, 92, 92, 8, 8, 8, 8, 8, 8, 8, 8 ]

12

2

[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 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 ] ]

{ "a": 5.454010009765625, "b": 5.454010009765625, "c": 5.454010009765625, "alpha": 90, "beta": 90, "gamma": 90 }

225

UO2

hard_negative

false

null

0

-3.750444

true

[ "oxide", "metallic" ]

null

mp-1610

[ "S", "Tb" ]

[ 65, 65, 65, 65, 16, 16, 16, 16 ]

8

2

[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.536916732788086, "b": 5.536916732788086, "c": 5.536916732788086, "alpha": 90, "beta": 90, "gamma": 90 }

225

TbS

hard_negative

false

null

0

-2.271452

true

[ "sulfide", "metallic" ]

null

mp-1611

[ "O", "Sm" ]

[ 62, 62, 62, 62, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 4.9664459228515625, "b": 4.9664459228515625, "c": 4.9664459228515625, "alpha": 90, "beta": 90, "gamma": 90 }

225

SmO

hard_negative

false

null

0

0.111126

-3.107168

true

[ "oxide", "metallic" ]

null

mp-1623

[ "S", "Er" ]

[ 68, 68, 68, 68, 16, 16, 16, 16 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 5.437251567840576, "b": 5.437251567840576, "c": 5.437251567840576, "alpha": 90, "beta": 90, "gamma": 90 }

225

ErS

hard_negative

false

null

0

-2.195086

true

[ "sulfide", "metallic" ]

null

mp-16366

[ "Cu", "Se" ]

[ 29, 29, 29, 29, 29, 29, 29, 29, 34, 34, 34, 34 ]

12

2

[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.802018165588379, "b": 5.802018165588379, "c": 5.802018165588379, "alpha": 90, "beta": 90, "gamma": 90 }

225

Cu2Se

hard_negative

false

null

0

0.133083

-0.025158

true

[ "metallic" ]

null

mp-1646

[ "Li", "Hg" ]

[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 80, 80, 80, 80 ]

16

2

[ [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 6.485893249511719, "b": 6.485893249511719, "c": 6.485893249511719, "alpha": 90, "beta": 90, "gamma": 90 }

225

Li3Hg

hard_negative

true

12

0

0.001298

-0.293955

true

[ "li", "metallic" ]

null

mp-16522

[ "Al", "Pd" ]

[ 13, 13, 13, 13, 13, 13, 13, 13, 46, 46, 46, 46 ]

12

2

[ [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.899071216583252, "b": 5.899071216583252, "c": 5.899071216583252, "alpha": 90, "beta": 90, "gamma": 90 }

225

Al2Pd

hard_negative

false

null

0

0.035681

-0.644576

true

[ "metallic" ]

null

mp-1672

[ "S", "Ca" ]

[ 20, 20, 20, 20, 16, 16, 16, 16 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 5.704748630523682, "b": 5.704748630523682, "c": 5.704748630523682, "alpha": 90, "beta": 90, "gamma": 90 }

225

CaS

general_inorganic

false

null

2.3819

0

-2.436089

false

[ "sulfide" ]

null

mp-16730

[ "N", "Mo" ]

[ 42, 42, 42, 42, 7, 7, 7, 7 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 4.356927871704102, "b": 4.356927871704102, "c": 4.356927871704102, "alpha": 90, "beta": 90, "gamma": 90 }

225

MoN

hard_negative

false

null

0

0.400561

-0.14566

true

[ "metallic" ]

null

mp-1674

[ "Se", "Pr" ]

[ 59, 59, 59, 59, 34, 34, 34, 34 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 6.027974605560303, "b": 6.027974605560303, "c": 6.027974605560303, "alpha": 90, "beta": 90, "gamma": 90 }

225

PrSe

hard_negative

false

null

0

-2.105256

true

[ "metallic" ]

null

mp-1688

[ "As", "Er" ]

[ 68, 68, 68, 68, 33, 33, 33, 33 ]

8

2

[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.748539447784424, "b": 5.748539447784424, "c": 5.748539447784424, "alpha": 90, "beta": 90, "gamma": 90 }

225

ErAs

hard_negative

false

null

0

-1.781448

true

[ "metallic" ]

null

mp-1708

[ "Y", "Te" ]

[ 39, 39, 39, 39, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 6.160675048828125, "b": 6.160675048828125, "c": 6.160675048828125, "alpha": 90, "beta": 90, "gamma": 90 }

225

YTe

hard_negative

false

null

0

0.0268

-1.483786

true

[ "metallic" ]

null

mp-1719

[ "N", "Pu" ]

[ 94, 94, 94, 94, 7, 7, 7, 7 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 4.948472023010254, "b": 4.948472023010254, "c": 4.948472023010254, "alpha": 90, "beta": 90, "gamma": 90 }

225

PuN

hard_negative

false

null

0

-1.674851

true

[ "metallic" ]

null

mp-1738

[ "As", "Sm" ]

[ 62, 62, 62, 62, 33, 33, 33, 33 ]

8

2

[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.952034950256348, "b": 5.952034950256348, "c": 5.952034950256348, "alpha": 90, "beta": 90, "gamma": 90 }

225

SmAs

hard_negative

false

null

0

-1.798827

true

[ "metallic" ]

null

mp-1747

[ "K", "Te" ]

[ 19, 19, 19, 19, 19, 19, 19, 19, 52, 52, 52, 52 ]

12

2

[ [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 8.18237590789795, "b": 8.18237590789795, "c": 8.18237590789795, "alpha": 90, "beta": 90, "gamma": 90 }

225

K2Te

general_inorganic

false

null

2.141

0

-1.222005

false

null

mp-1748

[ "S", "Nd" ]

[ 60, 60, 60, 60, 16, 16, 16, 16 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 5.752991676330566, "b": 5.752991676330566, "c": 5.752991676330566, "alpha": 90, "beta": 90, "gamma": 90 }

225

NdS

hard_negative

false

null

0

-2.297068

true

[ "sulfide", "metallic" ]

null

mp-1751

[ "Sb", "Th" ]

[ 90, 90, 90, 90, 51, 51, 51, 51 ]

8

2

[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 6.378358840942383, "b": 6.378358840942383, "c": 6.378358840942383, "alpha": 90, "beta": 90, "gamma": 90 }

225

ThSb

hard_negative

false

null

0

-1.082993

true

[ "metallic" ]

null

mp-1753

[ "As", "Th" ]

[ 90, 90, 90, 90, 33, 33, 33, 33 ]

8

2

[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 6.013704776763916, "b": 6.013704776763916, "c": 6.013704776763916, "alpha": 90, "beta": 90, "gamma": 90 }

225

ThAs

hard_negative

false

null

0

-1.608918

true

[ "metallic" ]

null

mp-1766

[ "S", "Tm" ]

[ 69, 69, 69, 69, 16, 16, 16, 16 ]

8

2

[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.406754493713379, "b": 5.406754493713379, "c": 5.406754493713379, "alpha": 90, "beta": 90, "gamma": 90 }

225

TmS

hard_negative

false

null

0

-2.178947

true

[ "sulfide", "metallic" ]

null

mp-1776

[ "N", "U" ]

[ 92, 92, 92, 92, 7, 7, 7, 7, 7, 7, 7, 7 ]

12

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ] ]

{ "a": 5.261712551116943, "b": 5.261712551116943, "c": 5.261712551116943, "alpha": 90, "beta": 90, "gamma": 90 }

225

UN2

general_inorganic

false

null

0.6927

0

-1.642954

false

null

mp-1779

[ "Te", "Yb" ]

[ 70, 70, 70, 70, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 6.0340046882629395, "b": 6.0340046882629395, "c": 6.0340046882629395, "alpha": 90, "beta": 90, "gamma": 90 }

225

YbTe

general_inorganic

false

null

1.4678

0

-1.327879

false

null

mp-1782

[ "Sc", "Se" ]

[ 21, 21, 21, 21, 34, 34, 34, 34 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 5.467909336090088, "b": 5.467909336090088, "c": 5.467909336090088, "alpha": 90, "beta": 90, "gamma": 90 }

225

ScSe

hard_negative

false

null

0

-1.788664

true

[ "metallic" ]

null

mp-1784

[ "F", "Cs" ]

[ 55, 55, 55, 55, 9, 9, 9, 9 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]

{ "a": 6.012279033660889, "b": 6.012279033660889, "c": 6.012279033660889, "alpha": 90, "beta": 90, "gamma": 90 }

225

CsF

general_inorganic

false

null

5.2626

0

-2.833272

false

[ "halide" ]

null

mp-1785

[ "Sb", "Pr" ]

[ 59, 59, 59, 59, 51, 51, 51, 51 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 6.458056926727295, "b": 6.458056926727295, "c": 6.458056926727295, "alpha": 90, "beta": 90, "gamma": 90 }

225

PrSb

hard_negative

false

null

0

-1.428195

true

[ "metallic" ]

null

mp-1787

[ "Mg", "Nd" ]

[ 60, 60, 60, 60, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ] ]

{ "a": 7.389102935791016, "b": 7.389102935791016, "c": 7.389102935791016, "alpha": 90, "beta": 90, "gamma": 90 }

225

NdMg3

hard_negative

false

null

0

-0.10229

true

[ "metallic" ]

null

mp-179

[ "Zn", "Y" ]

[ 39, 39, 39, 39, 30, 30, 30, 30 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 5.925973892211914, "b": 5.925973892211914, "c": 5.925973892211914, "alpha": 90, "beta": 90, "gamma": 90 }

225

YZn

hard_negative

false

null

0

0.278624

-0.108534

true

[ "metallic" ]

null

mp-1794

[ "Be", "O" ]

[ 4, 4, 4, 4, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 3.6492440700531006, "b": 3.6492440700531006, "c": 3.6492440700531006, "alpha": 90, "beta": 90, "gamma": 90 }

225

BeO

general_inorganic

false

null

8.1681

0.481475

-2.621381

false

[ "oxide" ]

null

mp-1798

[ "Mg", "Ce" ]

[ 58, 58, 58, 58, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]

16

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ] ]

{ "a": 7.374817848205566, "b": 7.374817848205566, "c": 7.374817848205566, "alpha": 90, "beta": 90, "gamma": 90 }

225

CeMg3

hard_negative

false

null

0

-0.054588

true

[ "metallic" ]

null

mp-1811

[ "Te", "Hg" ]

[ 80, 80, 80, 80, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 6.154233932495117, "b": 6.154233932495117, "c": 6.154233932495117, "alpha": 90, "beta": 90, "gamma": 90 }

225

HgTe

hard_negative

false

null

0

0.149671

-0.040465

true

[ "metallic" ]

null

mp-1820

[ "S", "Yb" ]

[ 70, 70, 70, 70, 16, 16, 16, 16 ]

8

2

[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.38126277923584, "b": 5.38126277923584, "c": 5.38126277923584, "alpha": 90, "beta": 90, "gamma": 90 }

225

YbS

general_inorganic

false

null

2.2246

0

-2.156742

false

[ "sulfide" ]

null

mp-1865

[ "N", "U" ]

[ 92, 92, 92, 92, 7, 7, 7, 7 ]

8

2

[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 4.877378463745117, "b": 4.877378463745117, "c": 4.877378463745117, "alpha": 90, "beta": 90, "gamma": 90 }

225

UN

hard_negative

false

null

0

-1.581682

true

[ "metallic" ]

null

mp-1876

[ "S", "Sn" ]

[ 50, 50, 50, 50, 16, 16, 16, 16 ]

8

2

[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.81060791015625, "b": 5.81060791015625, "c": 5.81060791015625, "alpha": 90, "beta": 90, "gamma": 90 }

225

SnS

hard_negative

false

null

0.0894

0.091626

-0.380455

false

[ "sulfide" ]

null

mp-1883

[ "Sn", "Te" ]

[ 50, 50, 50, 50, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 6.371625900268555, "b": 6.371625900268555, "c": 6.371625900268555, "alpha": 90, "beta": 90, "gamma": 90 }

225

SnTe

hard_negative

false

null

0.0419

0

-0.26505

false

null

mp-18905

[ "O", "Fe" ]

[ 26, 26, 26, 26, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]

{ "a": 4.262428283691406, "b": 4.262428283691406, "c": 4.262428283691406, "alpha": 90, "beta": 90, "gamma": 90 }

225

FeO

hard_negative

false

null

0

0.410175

-1.071345

true

[ "oxide", "metallic" ]

null

mp-1895

[ "O", "Ta" ]

[ 73, 73, 73, 73, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 4.507277965545654, "b": 4.507277965545654, "c": 4.507277965545654, "alpha": 90, "beta": 90, "gamma": 90 }

225

TaO

hard_negative

false

null

0

1.115145

-1.227449

true

[ "oxide", "metallic" ]

null

mp-19006

[ "O", "Mn" ]

[ 25, 25, 25, 25, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 4.447815418243408, "b": 4.447815418243408, "c": 4.447815418243408, "alpha": 90, "beta": 90, "gamma": 90 }

225

MnO

general_inorganic

false

null

0.1844

0.053369

-1.979201

false

[ "oxide" ]

null

mp-19009

[ "O", "Ni" ]

[ 28, 28, 28, 28, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 4.186337471008301, "b": 4.186337471008301, "c": 4.186337471008301, "alpha": 90, "beta": 90, "gamma": 90 }

225

NiO

general_inorganic

false

null

2.3009

0

-1.218085

false

[ "oxide" ]

null

mp-19079

[ "O", "Co" ]

[ 27, 27, 27, 27, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 4.247459888458252, "b": 4.247459888458252, "c": 4.247459888458252, "alpha": 90, "beta": 90, "gamma": 90 }

225

CoO

hard_negative

false

null

0

0.036915

-1.234916

true

[ "oxide", "metallic" ]

null

mp-19091

[ "O", "Cr" ]

[ 24, 24, 24, 24, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 4.450995922088623, "b": 4.450995922088623, "c": 4.450995922088623, "alpha": 90, "beta": 90, "gamma": 90 }

225

CrO

hard_negative

false

null

0

0.367514

-1.604643

true

[ "oxide", "metallic" ]

null

mp-1916

[ "Sb", "Yb" ]

[ 70, 70, 70, 70, 51, 51, 51, 51 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 6.102170467376709, "b": 6.102170467376709, "c": 6.102170467376709, "alpha": 90, "beta": 90, "gamma": 90 }

225

YbSb

hard_negative

false

null

0

-1.271972

true

[ "metallic" ]

null

mp-19184

[ "O", "V" ]

[ 23, 23, 23, 23, 8, 8, 8, 8 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]

{ "a": 4.372715473175049, "b": 4.372715473175049, "c": 4.372715473175049, "alpha": 90, "beta": 90, "gamma": 90 }

225

VO

general_inorganic

false

null

0.9701

0.021835

-2.090288

false

[ "oxide" ]

null

mp-1925

[ "S", "Zr" ]

[ 40, 40, 40, 40, 16, 16, 16, 16 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 5.247015953063965, "b": 5.247015953063965, "c": 5.247015953063965, "alpha": 90, "beta": 90, "gamma": 90 }

225

ZrS

hard_negative

false

null

0

0.090774

-1.593786

true

[ "sulfide", "metallic" ]

null

mp-1958

[ "Sr", "Te" ]

[ 38, 38, 38, 38, 52, 52, 52, 52 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 6.711670398712158, "b": 6.711670398712158, "c": 6.711670398712158, "alpha": 90, "beta": 90, "gamma": 90 }

225

SrTe

general_inorganic

false

null

1.7616

0

-2.017692

false

null

mp-1959

[ "O", "Pu" ]

[ 94, 94, 94, 94, 8, 8, 8, 8, 8, 8, 8, 8 ]

12

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ] ]

{ "a": 5.368634223937988, "b": 5.368634223937988, "c": 5.368634223937988, "alpha": 90, "beta": 90, "gamma": 90 }

225

PuO2

hard_negative

false

null

0

-3.493067

true

[ "oxide", "metallic" ]

null

mp-1960

[ "Li", "O" ]

[ 3, 3, 3, 3, 3, 3, 3, 3, 8, 8, 8, 8 ]

12

2

[ [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 4.6537089347839355, "b": 4.6537089347839355, "c": 4.6537089347839355, "alpha": 90, "beta": 90, "gamma": 90 }

225

Li2O

electrolyte_relevant

true

8

4.8986

0

-2.061598

false

[ "li", "oxide", "electrolyte_candidate" ]

null

mp-19717

[ "Te", "Pb" ]

[ 52, 52, 52, 52, 82, 82, 82, 82 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]

{ "a": 6.5417938232421875, "b": 6.5417938232421875, "c": 6.5417938232421875, "alpha": 90, "beta": 90, "gamma": 90 }

225

TePb

general_inorganic

false

null

0.8063

0

-0.50383

false

null

mp-1975

[ "N", "Tm" ]

[ 69, 69, 69, 69, 7, 7, 7, 7 ]

8

2

[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 4.785634517669678, "b": 4.785634517669678, "c": 4.785634517669678, "alpha": 90, "beta": 90, "gamma": 90 }

225

TmN

general_inorganic

false

null

0.1529

0

-2.152056

false

null

mp-19830

[ "N", "Er" ]

[ 68, 68, 68, 68, 7, 7, 7, 7 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]

{ "a": 4.817598819732666, "b": 4.817598819732666, "c": 4.817598819732666, "alpha": 90, "beta": 90, "gamma": 90 }

225

ErN

general_inorganic

false

null

0.1243

0

-2.099609

false

null

mp-19962

[ "Sn", "Pt" ]

[ 50, 50, 50, 50, 50, 50, 50, 50, 78, 78, 78, 78 ]

12

2

[ [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 6.486192226409912, "b": 6.486192226409912, "c": 6.486192226409912, "alpha": 90, "beta": 90, "gamma": 90 }

225

Sn2Pt

hard_negative

false

null

0

-0.450467

true

[ "metallic" ]

null

mp-2002

[ "Cu", "Sb" ]

[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 51, 51, 51, 51 ]

16

2

[ [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 6.2259039878845215, "b": 6.2259039878845215, "c": 6.2259039878845215, "alpha": 90, "beta": 90, "gamma": 90 }

225

Cu3Sb

hard_negative

false

null

0

0.163046

true

[ "metallic" ]

null

mp-2011

[ "P", "U" ]

[ 92, 92, 92, 92, 15, 15, 15, 15 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]

{ "a": 5.7114033699035645, "b": 5.7114033699035645, "c": 5.7114033699035645, "alpha": 90, "beta": 90, "gamma": 90 }

225

UP

hard_negative

false

null

0

-1.256325

true

[ "metallic" ]

null

mp-2014

[ "P", "Dy" ]

[ 66, 66, 66, 66, 15, 15, 15, 15 ]

8

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]

{ "a": 5.664151191711426, "b": 5.664151191711426, "c": 5.664151191711426, "alpha": 90, "beta": 90, "gamma": 90 }

225

DyP

hard_negative

false

null

0

-1.856366

true

[ "metallic" ]

null

mp-20158

[ "O", "Pb" ]

[ 82, 82, 82, 82, 8, 8, 8, 8, 8, 8, 8, 8 ]

12

2

[ [ 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, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 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 ] ]

{ "a": 5.403984069824219, "b": 5.403984069824219, "c": 5.403984069824219, "alpha": 90, "beta": 90, "gamma": 90 }

225

PbO2

hard_negative

false

null

0

0.106633

-1.193014

true

[ "oxide", "metallic" ]

null

mp-2017

[ "As", "Lu" ]

[ 71, 71, 71, 71, 33, 33, 33, 33 ]

8

2

[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]

{ "a": 5.676381587982178, "b": 5.676381587982178, "c": 5.676381587982178, "alpha": 90, "beta": 90, "gamma": 90 }

225

LuAs

hard_negative

false

null

0

-1.736683

true

[ "metallic" ]

null

mp-2018

[ "Al", "Fe" ]

[ 13, 13, 13, 13, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 ]

16

2

[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ] ]

{ "a": 5.774284362792969, "b": 5.774284362792969, "c": 5.774284362792969, "alpha": 90, "beta": 90, "gamma": 90 }

225

AlFe3

hard_negative

false

null

0

0.035354

-0.163539

true

[ "metallic" ]

null