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{
"id": "mp-1147730",
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{
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{
"id": "mp-621624",
"created_at": "2022-09-04T14:41:46.682987Z",
"structure_string": "Tl21 Sb6\n1.0\n-5.983146 5.983146 5.983146\n5.983146 -5.983146 5.983146\n5.983146 5.983146 -5.983146\nTl Sb\n21 6\ndirect\n0.349888 0.650112 0.000000 Tl\n0.349888 0.349888 0.699776 Tl\n0.663569 0.663569 0.663569 Tl\n0.650112 0.349888 0.000000 Tl\n0.000000 0.663569 0.000000 Tl\n0.349888 0.699776 0.349888 Tl\n0.000000 0.000000 0.336431 Tl\n0.000000 0.349888 0.650112 Tl\n0.000000 0.000000 0.663569 Tl\n0.000000 0.650112 0.349888 Tl\n0.000000 0.336431 0.000000 Tl\n0.650112 0.300224 0.650112 Tl\n0.650112 0.000000 0.349888 Tl\n0.336431 0.000000 0.000000 Tl\n0.663569 0.000000 0.000000 Tl\n0.000000 0.000000 0.000000 Tl\n0.349888 0.000000 0.650112 Tl\n0.650112 0.650112 0.300224 Tl\n0.300224 0.650112 0.650112 Tl\n0.699776 0.349888 0.349888 Tl\n0.336431 0.336431 0.336431 Tl\n0.688748 0.688748 0.000000 Sb\n0.311252 0.311252 0.000000 Sb\n0.000000 0.311252 0.311252 Sb\n0.311252 0.000000 0.311252 Sb\n0.000000 0.688748 0.688748 Sb\n0.688748 0.000000 0.688748 Sb\n",
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"formula_full": "Tl21 Sb6",
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{
"id": "mp-1191954",
"created_at": "2022-09-04T14:41:47.482712Z",
"structure_string": "Y6 Ga4 Ni12\n1.0\n-4.453627 4.453627 4.453627\n4.453627 -4.453627 4.453627\n4.453627 4.453627 -4.453627\nY Ga Ni\n6 4 12\ndirect\n0.710014 0.710014 0.000000 Y\n0.289986 0.000000 0.289986 Y\n0.000000 0.289986 0.289986 Y\n0.289986 0.289986 0.000000 Y\n0.710014 0.000000 0.710014 Y\n0.000000 0.710014 0.710014 Y\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.336122 0.336122 0.672245 Ni\n0.663878 0.000000 0.336122 Ni\n0.000000 0.663878 0.336122 Ni\n0.663878 0.336122 0.000000 Ni\n0.336122 0.672245 0.336122 Ni\n0.000000 0.336122 0.663878 Ni\n0.336122 0.663878 0.000000 Ni\n0.336122 0.000000 0.663878 Ni\n0.672245 0.336122 0.336122 Ni\n0.663878 0.663878 0.327755 Ni\n0.663878 0.327755 0.663878 Ni\n0.327755 0.663878 0.663878 Ni\n",
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"formula_full": "Y6 Ga4 Ni12",
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},
{
"id": "mp-642477",
"created_at": "2022-09-04T14:41:52.999160Z",
"structure_string": "U4 Ga12 Fe1\n1.0\n-4.279869 4.279869 4.279869\n4.279869 -4.279869 4.279869\n4.279869 4.279869 -4.279869\nU Ga Fe\n4 12 1\ndirect\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.250000 0.500000 0.750000 Ga\n0.284094 0.284094 0.000000 Ga\n0.715906 0.715906 0.000000 Ga\n0.000000 0.715906 0.715906 Ga\n0.500000 0.750000 0.250000 Ga\n0.000000 0.284094 0.284094 Ga\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.284094 0.000000 0.284094 Ga\n0.500000 0.250000 0.750000 Ga\n0.715906 0.000000 0.715906 Ga\n0.000000 0.000000 0.000000 Fe\n",
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"formula_full": "U4 Ga12 Fe1",
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{
"id": "mp-6273",
"created_at": "2022-09-04T14:41:48.356565Z",
"structure_string": "Ba4 Na1 Sb3 O12\n1.0\n-4.206572 4.206572 4.206572\n4.206572 -4.206572 4.206572\n4.206572 4.206572 -4.206572\nBa Na Sb O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.727839 0.727839 0.000000 O\n0.272161 0.000000 0.272161 O\n0.727839 0.000000 0.727839 O\n0.000000 0.727839 0.727839 O\n0.000000 0.272161 0.272161 O\n0.272161 0.272161 0.000000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.500000 0.250000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n",
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"formula_full": "Ba4 Na1 Sb3 O12",
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{
"id": "mp-1120723",
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"structure_string": "Ti4 Zn3 Sn1 O12\n1.0\n-3.869765 3.869765 3.869765\n3.869765 -3.869765 3.869765\n3.869765 3.869765 -3.869765\nTi Zn Sn O\n4 3 1 12\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Sn\n0.748557 0.251443 0.000000 O\n0.497113 0.748557 0.748557 O\n0.748557 0.000000 0.251443 O\n0.748557 0.748557 0.497113 O\n0.000000 0.251443 0.748557 O\n0.251443 0.000000 0.748557 O\n0.251443 0.251443 0.502887 O\n0.502887 0.251443 0.251443 O\n0.251443 0.502887 0.251443 O\n0.251443 0.748557 0.000000 O\n0.000000 0.748557 0.251443 O\n0.748557 0.497113 0.748557 O\n",
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{
"id": "mp-1147529",
"created_at": "2022-09-04T14:41:51.109907Z",
"structure_string": "Ba4 Cu3 Br1 O6\n1.0\n-3.999136 3.999136 3.999136\n3.999136 -3.999136 3.999136\n3.999136 3.999136 -3.999136\nBa Cu Br O\n4 3 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Br\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"structure_string": "Ga14 Ni6\n1.0\n-4.232330 4.232330 4.232330\n4.232330 -4.232330 4.232330\n4.232330 4.232330 -4.232330\nGa Ni\n14 6\ndirect\n0.750000 0.250000 0.500000 Ga\n0.500000 0.250000 0.750000 Ga\n0.500000 0.750000 0.250000 Ga\n0.250000 0.500000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.323194 0.323194 0.323194 Ga\n0.000000 0.000000 0.323194 Ga\n0.323194 0.000000 0.000000 Ga\n0.000000 0.323194 0.000000 Ga\n0.676806 0.000000 0.000000 Ga\n0.000000 0.676806 0.000000 Ga\n0.000000 0.000000 0.676806 Ga\n0.676806 0.676806 0.676806 Ga\n0.349849 0.349849 0.000000 Ni\n0.000000 0.349849 0.349849 Ni\n0.000000 0.650151 0.650151 Ni\n0.650151 0.000000 0.650151 Ni\n0.349849 0.000000 0.349849 Ni\n0.650151 0.650151 0.000000 Ni\n",
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{
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{
"id": "mp-1192110",
"created_at": "2022-09-04T14:41:53.242476Z",
"structure_string": "Tm6 Si4 Ni12\n1.0\n-4.347707 4.347707 4.347707\n4.347707 -4.347707 4.347707\n4.347707 4.347707 -4.347707\nTm Si Ni\n6 4 12\ndirect\n0.714907 0.714907 0.000000 Tm\n0.285093 0.000000 0.285093 Tm\n0.000000 0.285093 0.285093 Tm\n0.285093 0.285093 0.000000 Tm\n0.714907 0.000000 0.714907 Tm\n0.000000 0.714907 0.714907 Tm\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.331383 0.331383 0.662767 Ni\n0.668617 0.000000 0.331383 Ni\n0.000000 0.668617 0.331383 Ni\n0.668617 0.331383 0.000000 Ni\n0.331383 0.662767 0.331383 Ni\n0.000000 0.331383 0.668617 Ni\n0.331383 0.668617 0.000000 Ni\n0.331383 0.000000 0.668617 Ni\n0.662767 0.331383 0.331383 Ni\n0.668617 0.668617 0.337233 Ni\n0.668617 0.337233 0.668617 Ni\n0.337233 0.668617 0.668617 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tm",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Tm",
"density": 9.245342436888079,
"density_atomic": 0.06692399899437718,
"volume": 328.73110290149276,
"volume_molar": 8.998477153921973,
"formula_full": "Tm6 Si4 Ni12",
"formula_reduced": "Tm3(SiNi3)2",
"formula_anonymous": "A2B3C6",
"energy": -133.1623169,
"energy_per_atom": -6.052832586363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.1623169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0201381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.506000Z",
"spacegroup": 229
},
{
"id": "mp-1189529",
"created_at": "2022-09-04T14:41:53.740906Z",
"structure_string": "Ho4 Ge6 Ir7\n1.0\n-4.197161 4.197161 4.197161\n4.197161 -4.197161 4.197161\n4.197161 4.197161 -4.197161\nHo Ge Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.682505 0.682505 0.000000 Ge\n0.317495 0.000000 0.317495 Ge\n0.000000 0.317495 0.317495 Ge\n0.317495 0.317495 0.000000 Ge\n0.682505 0.000000 0.682505 Ge\n0.000000 0.682505 0.682505 Ge\n0.750000 0.250000 0.500000 Ir\n0.750000 0.500000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.750000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ho",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ho-Ir",
"density": 13.70579659416788,
"density_atomic": 0.05748069940129243,
"volume": 295.75144660848997,
"volume_molar": 10.476804949705597,
"formula_full": "Ho4 Ge6 Ir7",
"formula_reduced": "Ho4Ge6Ir7",
"formula_anonymous": "A4B6C7",
"energy": -122.95220564,
"energy_per_atom": -7.232482684705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.95220564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.776000Z",
"spacegroup": 229
}
]
}