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{
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{
"id": "mp-5165",
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"structure_string": "Th1 Si2 Ru2\n1.0\n-2.112093 2.112093 4.883567\n2.112093 -2.112093 4.883567\n2.112093 2.112093 -4.883567\nTh Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.632058 0.632058 0.000000 Si\n0.367942 0.367942 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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{
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{
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"structure_string": "Ho1 Mn6 Sn6\n1.0\n2.727695 -4.724506 0.000000\n2.727695 4.724506 0.000000\n0.000000 0.000000 8.993162\nHo Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.751432 Mn\n0.000000 0.500000 0.248568 Mn\n0.500000 0.500000 0.248568 Mn\n0.500000 0.000000 0.248568 Mn\n0.500000 0.500000 0.751432 Mn\n0.500000 0.000000 0.751432 Mn\n0.000000 0.000000 0.666559 Sn\n0.333333 0.666667 0.500000 Sn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n0.000000 0.000000 0.333441 Sn\n0.666667 0.333333 0.500000 Sn\n",
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"formula_full": "Ho1 Mn6 Sn6",
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{
"id": "mp-1221429",
"created_at": "2022-09-04T14:39:07.201553Z",
"structure_string": "Mo1 Pd3\n1.0\n9.166939 -1.397529 0.000000\n9.166939 1.397529 0.000000\n8.953882 0.000000 2.411196\nMo Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.252096 0.252096 0.252096 Pd\n0.500000 0.500000 0.500000 Pd\n0.747904 0.747904 0.747904 Pd\n",
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},
{
"id": "mp-570946",
"created_at": "2022-09-04T14:39:08.013422Z",
"structure_string": "Na4 Li10 Sn8\n1.0\n24.266696 -2.487791 0.000000\n24.266696 2.487791 0.000000\n24.011651 0.000000 4.301426\nNa Li Sn\n4 10 8\ndirect\n0.242295 0.242295 0.242295 Na\n0.047235 0.047235 0.047235 Na\n0.952765 0.952765 0.952765 Na\n0.757705 0.757705 0.757705 Na\n0.520798 0.520798 0.520798 Li\n0.322502 0.322502 0.322502 Li\n0.200188 0.200188 0.200188 Li\n0.283711 0.283711 0.283711 Li\n0.677498 0.677498 0.677498 Li\n0.558724 0.558724 0.558724 Li\n0.799812 0.799812 0.799812 Li\n0.479202 0.479202 0.479202 Li\n0.441276 0.441276 0.441276 Li\n0.716289 0.716289 0.716289 Li\n0.361917 0.361917 0.361917 Sn\n0.839984 0.839984 0.839984 Sn\n0.638083 0.638083 0.638083 Sn\n0.880102 0.880102 0.880102 Sn\n0.400835 0.400835 0.400835 Sn\n0.119898 0.119898 0.119898 Sn\n0.160016 0.160016 0.160016 Sn\n0.599165 0.599165 0.599165 Sn\n",
"nsites": 22,
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"elements": [
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"density": 3.5523467144241976,
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"formula_full": "Na4 Li10 Sn8",
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"updated_at": "2021-11-28T01:34:44.189000Z",
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{
"id": "mp-1226066",
"created_at": "2022-09-04T14:39:08.460499Z",
"structure_string": "Dy4 Th4 Fe56 B4\n1.0\n8.748964 0.000000 0.000000\n0.000000 8.748964 0.000000\n0.000000 0.000000 11.971761\nDy Th Fe B\n4 4 56 4\ndirect\n0.229421 0.770579 0.500000 Dy\n0.770579 0.229421 0.500000 Dy\n0.270579 0.270579 0.000000 Dy\n0.729421 0.729421 0.000000 Dy\n0.644068 0.644068 0.500000 Th\n0.355932 0.355932 0.500000 Th\n0.855932 0.144068 0.000000 Th\n0.144068 0.855932 0.000000 Th\n0.183421 0.816579 0.255318 Fe\n0.816579 0.183421 0.255318 Fe\n0.316579 0.316579 0.755318 Fe\n0.683421 0.683421 0.755318 Fe\n0.816579 0.183421 0.744682 Fe\n0.183421 0.816579 0.744682 Fe\n0.683421 0.683421 0.244682 Fe\n0.316579 0.316579 0.244682 Fe\n0.934809 0.724898 0.373105 Fe\n0.065191 0.275102 0.373105 Fe\n0.565191 0.224898 0.873105 Fe\n0.434809 0.775102 0.873105 Fe\n0.065191 0.275102 0.626895 Fe\n0.934809 0.724898 0.626895 Fe\n0.434809 0.775102 0.126895 Fe\n0.565191 0.224898 0.126895 Fe\n0.724898 0.934809 0.373105 Fe\n0.275102 0.065191 0.373105 Fe\n0.224898 0.565191 0.873105 Fe\n0.775102 0.434809 0.873105 Fe\n0.275102 0.065191 0.626895 Fe\n0.724898 0.934809 0.626895 Fe\n0.775102 0.434809 0.126895 Fe\n0.224898 0.565191 0.126895 Fe\n0.500000 0.500000 0.115102 Fe\n0.000000 0.000000 0.615102 Fe\n0.500000 0.500000 0.884898 Fe\n0.000000 0.000000 0.384898 Fe\n0.140765 0.537585 0.324960 Fe\n0.859235 0.462415 0.324960 Fe\n0.359235 0.037585 0.824960 Fe\n0.640765 0.962415 0.824960 Fe\n0.859235 0.462415 0.675040 Fe\n0.140765 0.537585 0.675040 Fe\n0.640765 0.962415 0.175040 Fe\n0.359235 0.037585 0.175040 Fe\n0.537585 0.140765 0.324960 Fe\n0.462415 0.859235 0.324960 Fe\n0.037585 0.359235 0.824960 Fe\n0.962415 0.640765 0.824960 Fe\n0.462415 0.859235 0.675040 Fe\n0.537585 0.140765 0.675040 Fe\n0.962415 0.640765 0.175040 Fe\n0.037585 0.359235 0.175040 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.402054 0.597946 0.297955 Fe\n0.597946 0.402054 0.297955 Fe\n0.097946 0.097946 0.797955 Fe\n0.902054 0.902054 0.797955 Fe\n0.597946 0.402054 0.702045 Fe\n0.402054 0.597946 0.702045 Fe\n0.902054 0.902054 0.202045 Fe\n0.097946 0.097946 0.202045 Fe\n0.877187 0.877187 0.500000 B\n0.122813 0.122813 0.500000 B\n0.622813 0.377187 0.000000 B\n0.377187 0.622813 0.000000 B\n",
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],
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"formula_full": "Dy4 Th4 Fe56 B4",
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{
"id": "mp-1218104",
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"structure_string": "Sr1 Pr3 Fe4 O12\n1.0\n7.856169 0.000000 0.000000\n0.000000 5.550273 0.000000\n0.000000 0.017326 5.611391\nSr Pr Fe O\n1 3 4 12\ndirect\n0.500000 0.494122 0.531212 Sr\n0.500000 0.013247 0.043116 Pr\n0.000000 0.507837 0.455287 Pr\n0.000000 0.992199 0.958967 Pr\n0.251320 0.499923 0.997234 Fe\n0.748928 0.001217 0.500785 Fe\n0.748680 0.499923 0.997234 Fe\n0.251072 0.001217 0.500785 Fe\n0.285632 0.204733 0.794482 O\n0.717856 0.279278 0.280767 O\n0.794784 0.783137 0.216125 O\n0.202928 0.715603 0.714256 O\n0.205216 0.783137 0.216125 O\n0.797072 0.715603 0.714256 O\n0.714368 0.204733 0.794482 O\n0.282144 0.279278 0.280767 O\n0.500000 0.581863 0.991815 O\n0.500000 0.941358 0.479514 O\n0.000000 0.423921 0.014815 O\n0.000000 0.077668 0.517977 O\n",
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{
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{
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{
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"structure_string": "Na1 Sr2 Mg1\n1.0\n-7.111728 7.237947 10.313953\n7.111728 -7.237947 10.313953\n7.111728 7.237947 -10.313953\nNa Sr Mg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.261374 0.261374 Sr\n0.000000 0.738626 0.738626 Sr\n0.000000 0.500000 0.500000 Mg\n",
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{
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"created_at": "2022-09-04T14:39:07.224346Z",
"structure_string": "Ag7 N1 O11\n1.0\n6.030445 -3.619227 0.000000\n6.030445 3.619227 0.000000\n3.858332 0.000000 5.880335\nAg N O\n7 1 11\ndirect\n0.999311 0.999311 0.999311 Ag\n0.498051 0.001083 0.001083 Ag\n0.500154 0.500154 0.000284 Ag\n0.500154 0.000284 0.500154 Ag\n0.001083 0.001083 0.498051 Ag\n0.000284 0.500154 0.500154 Ag\n0.001083 0.498051 0.001083 Ag\n0.500047 0.500047 0.500047 N\n0.580652 0.144781 0.144781 O\n0.144781 0.580652 0.144781 O\n0.137271 0.137271 0.137271 O\n0.144781 0.144781 0.580652 O\n0.600878 0.600878 0.298444 O\n0.600878 0.298444 0.600878 O\n0.298444 0.600878 0.600878 O\n0.856151 0.856151 0.417552 O\n0.856151 0.417552 0.856151 O\n0.862293 0.862293 0.862293 O\n0.417552 0.856151 0.856151 O\n",
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{
"id": "mp-1187540",
"created_at": "2022-09-04T14:39:09.600931Z",
"structure_string": "Tl2 Rh6\n1.0\n2.855986 -4.946712 0.000000\n2.855986 4.946712 0.000000\n0.000000 0.000000 4.571290\nTl Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.160467 0.320935 0.250000 Rh\n0.679065 0.839533 0.250000 Rh\n0.160467 0.839533 0.250000 Rh\n0.839533 0.679065 0.750000 Rh\n0.320935 0.160467 0.750000 Rh\n0.839533 0.160467 0.750000 Rh\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tl",
"Rh"
],
"chemical_system": "Rh-Tl",
"density": 13.192875644520448,
"density_atomic": 0.06193676488506437,
"volume": 129.16399516257502,
"volume_molar": 9.723046999912322,
"formula_full": "Tl2 Rh6",
"formula_reduced": "TlRh3",
"formula_anonymous": "AB3",
"energy": -47.74553665,
"energy_per_atom": -5.96819208125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.74553665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.037000Z",
"spacegroup": 194
}
]
}