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{
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"results": [
{
"id": "mp-1096117",
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"structure_string": "Al2 Tc1 Ir1\n1.0\n-4.814142 5.244607 7.374011\n4.814142 -5.244607 7.374011\n4.814142 5.244607 -7.374011\nAl Tc Ir\n2 1 1\ndirect\n0.000000 0.252800 0.252800 Al\n0.000000 0.747200 0.747200 Al\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Ir\n",
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{
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"formula_full": "Tb4 Al18 Ir6",
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"updated_at": "2021-11-28T01:37:37.217000Z",
"spacegroup": 63
},
{
"id": "mp-1208899",
"created_at": "2022-09-04T14:40:13.762608Z",
"structure_string": "Sm4 Al18 Ir6\n1.0\n3.831455 -6.547749 0.000000\n3.831455 6.547749 0.000000\n0.000000 0.000000 9.541551\nSm Al Ir\n4 18 6\ndirect\n0.994876 0.669746 0.750000 Sm\n0.005124 0.330254 0.250000 Sm\n0.669746 0.994876 0.750000 Sm\n0.330254 0.005124 0.250000 Sm\n0.129493 0.129493 0.750000 Al\n0.870507 0.870507 0.250000 Al\n0.002926 0.335059 0.572794 Al\n0.997074 0.664941 0.427206 Al\n0.997074 0.664941 0.072794 Al\n0.335059 0.002926 0.927206 Al\n0.002926 0.335059 0.927206 Al\n0.664941 0.997074 0.072794 Al\n0.664941 0.997074 0.427206 Al\n0.335059 0.002926 0.572794 Al\n0.334286 0.334286 0.050430 Al\n0.665714 0.665714 0.949570 Al\n0.665714 0.665714 0.550430 Al\n0.334286 0.334286 0.449570 Al\n0.338231 0.545015 0.750000 Al\n0.661769 0.454985 0.250000 Al\n0.545015 0.338231 0.750000 Al\n0.454985 0.661769 0.250000 Al\n0.671179 0.328821 0.500000 Ir\n0.328821 0.671179 0.500000 Ir\n0.328821 0.671179 0.000000 Ir\n0.671179 0.328821 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
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"density": 7.770908888956462,
"density_atomic": 0.0584861868810054,
"volume": 478.74552083499873,
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"formula_full": "Sm4 Al18 Ir6",
"formula_reduced": "Sm2(Al3Ir)3",
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"spacegroup": 63
},
{
"id": "mp-972877",
"created_at": "2022-09-04T14:45:59.977007Z",
"structure_string": "Sc2 Al1 Ir1\n1.0\n0.000000 3.301043 3.301043\n3.301043 0.000000 3.301043\n3.301043 3.301043 0.000000\nSc Al Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Sc2 Al1 Ir1",
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"spacegroup": 225
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{
"id": "mp-978662",
"created_at": "2022-09-04T14:46:23.439373Z",
"structure_string": "Sc6 Al16 Ir7\n1.0\n0.000000 6.188230 6.188230\n6.188230 0.000000 6.188230\n6.188230 6.188230 0.000000\nSc Al Ir\n6 16 7\ndirect\n0.206192 0.793808 0.793808 Sc\n0.793808 0.206192 0.206192 Sc\n0.793808 0.206192 0.793808 Sc\n0.793808 0.793808 0.206192 Sc\n0.206192 0.793808 0.206192 Sc\n0.206192 0.206192 0.793808 Sc\n0.834876 0.834876 0.834876 Al\n0.834876 0.834876 0.495373 Al\n0.495373 0.834876 0.834876 Al\n0.834876 0.495373 0.834876 Al\n0.165124 0.165124 0.165124 Al\n0.165124 0.165124 0.504627 Al\n0.165124 0.504627 0.165124 Al\n0.504627 0.165124 0.165124 Al\n0.619969 0.619969 0.619969 Al\n0.619969 0.619969 0.140092 Al\n0.140092 0.619969 0.619969 Al\n0.619969 0.140092 0.619969 Al\n0.380031 0.380031 0.380031 Al\n0.380031 0.380031 0.859908 Al\n0.380031 0.859908 0.380031 Al\n0.859908 0.380031 0.380031 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 29,
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"formula_full": "Sc6 Al16 Ir7",
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"updated_at": "2021-11-28T01:37:33.722000Z",
"spacegroup": 225
},
{
"id": "mp-861507",
"created_at": "2022-09-04T14:45:56.428034Z",
"structure_string": "Sc1 Al1 Ir2\n1.0\n0.000000 3.124304 3.124304\n3.124304 0.000000 3.124304\n3.124304 3.124304 0.000000\nSc Al Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"formula_full": "Sc1 Al1 Ir2",
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{
"id": "mp-865989",
"created_at": "2022-09-04T14:44:12.137067Z",
"structure_string": "Al2 Ir1 Ru1\n1.0\n0.000000 3.009635 3.009635\n3.009635 0.000000 3.009635\n3.009635 3.009635 0.000000\nAl Ir Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Al2 Ir1 Ru1",
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{
"id": "mp-862694",
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"structure_string": "Al2 Ir1 Rh1\n1.0\n0.000000 3.015708 3.015708\n3.015708 0.000000 3.015708\n3.015708 3.015708 0.000000\nAl Ir Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-1209795",
"created_at": "2022-09-04T14:40:33.849603Z",
"structure_string": "Pr4 Al18 Ir6\n1.0\n3.850091 -6.584675 0.000000\n3.850091 6.584675 0.000000\n0.000000 0.000000 9.640372\nPr Al Ir\n4 18 6\ndirect\n0.995072 0.669324 0.250000 Pr\n0.004928 0.330676 0.750000 Pr\n0.669324 0.995072 0.250000 Pr\n0.330676 0.004928 0.750000 Pr\n0.130046 0.130046 0.250000 Al\n0.869954 0.869954 0.750000 Al\n0.003818 0.334922 0.071707 Al\n0.996182 0.665078 0.928293 Al\n0.996182 0.665078 0.571707 Al\n0.334922 0.003818 0.428293 Al\n0.003818 0.334922 0.428293 Al\n0.665078 0.996182 0.571707 Al\n0.665078 0.996182 0.928293 Al\n0.334922 0.003818 0.071707 Al\n0.334924 0.334924 0.548896 Al\n0.665076 0.665076 0.451104 Al\n0.665076 0.665076 0.048896 Al\n0.334924 0.334924 0.951104 Al\n0.337887 0.544274 0.250000 Al\n0.662113 0.455726 0.750000 Al\n0.544274 0.337887 0.250000 Al\n0.455726 0.662113 0.750000 Al\n0.670746 0.329254 0.000000 Ir\n0.329254 0.670746 0.000000 Ir\n0.329254 0.670746 0.500000 Ir\n0.670746 0.329254 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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"volume": 488.7976701694728,
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"formula_full": "Pr4 Al18 Ir6",
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{
"id": "mp-866284",
"created_at": "2022-09-04T14:41:30.217804Z",
"structure_string": "Al2 Ir1 Os1\n1.0\n0.000000 3.015849 3.015849\n3.015849 0.000000 3.015849\n3.015849 3.015849 0.000000\nAl Ir Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Os\n",
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"formula_full": "Al2 Ir1 Os1",
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{
"id": "mp-1183133",
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"structure_string": "Al1 Ir1 O3\n1.0\n3.664087 0.000000 0.000000\n0.000000 3.664087 0.000000\n0.000000 0.000000 3.664087\nAl Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-1209890",
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"structure_string": "Nd4 Al18 Ir6\n1.0\n3.845019 -6.583439 0.000000\n3.845019 6.583439 0.000000\n0.000000 0.000000 9.607222\nNd Al Ir\n4 18 6\ndirect\n0.995142 0.669300 0.250000 Nd\n0.004858 0.330700 0.750000 Nd\n0.669300 0.995142 0.250000 Nd\n0.330700 0.004858 0.750000 Nd\n0.128944 0.128944 0.250000 Al\n0.871056 0.871056 0.750000 Al\n0.003149 0.334860 0.072145 Al\n0.996851 0.665140 0.927855 Al\n0.996851 0.665140 0.572145 Al\n0.334860 0.003149 0.427855 Al\n0.003149 0.334860 0.427855 Al\n0.665140 0.996851 0.572145 Al\n0.665140 0.996851 0.927855 Al\n0.334860 0.003149 0.072145 Al\n0.334589 0.334589 0.550312 Al\n0.665411 0.665411 0.449688 Al\n0.665411 0.665411 0.050312 Al\n0.334589 0.334589 0.949688 Al\n0.337823 0.545106 0.250000 Al\n0.662177 0.454894 0.750000 Al\n0.545106 0.337823 0.250000 Al\n0.454894 0.662177 0.750000 Al\n0.670977 0.329023 0.000000 Ir\n0.329023 0.670977 0.000000 Ir\n0.329023 0.670977 0.500000 Ir\n0.670977 0.329023 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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"density_atomic": 0.05756770328996116,
"volume": 486.38382981804193,
"volume_molar": 10.460971023400477,
"formula_full": "Nd4 Al18 Ir6",
"formula_reduced": "Nd2(Al3Ir)3",
"formula_anonymous": "A2B3C9",
"energy": -163.30360979,
"energy_per_atom": -5.832271778214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.30360979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.665000Z",
"spacegroup": 63
}
]
}