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{
"id": "oqmd-1622770",
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{
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{
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"structure_string": "Nd1 Gd1 Si4 Ir2\n1.0\n2.122673 0.000000 0.000000\n0.000000 2.133316 8.375102\n0.000000 -2.133316 8.375102\nGd Ir Nd Si\n1 2 1 4\ndirect\n0.500000 0.410082 0.410082 Gd\n0.500000 0.092890 0.092890 Ir\n0.500000 0.909752 0.909752 Ir\n0.500000 0.587130 0.587130 Nd\n0.500000 0.247998 0.247998 Si\n0.500000 0.480897 0.480897 Si\n0.500000 0.521206 0.521206 Si\n0.500000 0.750046 0.750046 Si\n",
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"formula_full": "Nd1 Gd1 Si4 Ir2",
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{
"id": "oqmd-1619208",
"created_at": "2022-09-04T15:58:43.710114Z",
"updated_at": "2022-09-04T15:58:43.710146Z",
"structure_string": "Ca1 Gd1 Al4 Au2\n1.0\n3.525706 0.000000 0.000000\n0.000000 2.204337 5.153635\n0.000000 -2.204337 5.153635\nAl Au Ca Gd\n4 2 1 1\ndirect\n0.391733 0.094811 0.094811 Al\n0.608267 0.094811 0.094811 Al\n0.398952 0.900689 0.900689 Al\n0.601048 0.900689 0.900689 Al\n0.000000 0.079555 0.079555 Au\n0.000000 0.601858 0.601858 Au\n0.000000 0.370448 0.370448 Ca\n0.000000 0.957142 0.957142 Gd\n",
"nsites": 8,
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"elements": [
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"volume": 80.10649643253554,
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"formula_full": "Ca1 Gd1 Al4 Au2",
"formula_reduced": "CaGd(Al2Au)2",
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"formation_energy": 39.4119607928125,
"spacegroup": 38
},
{
"id": "oqmd-1602017",
"created_at": "2022-09-04T15:58:06.063317Z",
"updated_at": "2022-09-04T15:58:06.063339Z",
"structure_string": "Ce1 Tm1 Si4 Ir2\n1.0\n2.122673 0.000000 0.000000\n0.000000 2.133316 8.375102\n0.000000 -2.133316 8.375102\nCe Ir Si Tm\n1 2 4 1\ndirect\n0.500000 0.411393 0.411393 Ce\n0.500000 0.044913 0.044913 Ir\n0.500000 0.949899 0.949899 Ir\n0.500000 0.216741 0.216741 Si\n0.500000 0.473733 0.473733 Si\n0.500000 0.521635 0.521635 Si\n0.500000 0.787550 0.787550 Si\n0.500000 0.594135 0.594135 Tm\n",
"nsites": 8,
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"formula_full": "Ce1 Tm1 Si4 Ir2",
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{
"id": "oqmd-1619195",
"created_at": "2022-09-04T15:58:40.800025Z",
"updated_at": "2022-09-04T15:58:40.800053Z",
"structure_string": "Dy1 Ho1 Al4 Au2\n1.0\n3.525706 0.000000 0.000000\n0.000000 2.204337 5.153635\n0.000000 -2.204337 5.153635\nAl Au Dy Ho\n4 2 1 1\ndirect\n0.113072 0.103462 0.103462 Al\n0.886928 0.103462 0.103462 Al\n0.112392 0.896194 0.896194 Al\n0.887608 0.896194 0.896194 Al\n0.000000 0.246636 0.246636 Au\n0.000000 0.754051 0.754051 Au\n0.000000 0.621534 0.621534 Dy\n0.000000 0.378467 0.378467 Ho\n",
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{
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"created_at": "2022-09-04T15:47:47.568916Z",
"updated_at": "2022-09-04T15:47:47.568945Z",
"structure_string": "Mg4 Sn4 Au4\n1.0\n6.976242 0.000000 0.000000\n0.000000 8.423539 0.000000\n0.000000 0.000000 2.148611\nAu Mg Sn\n4 4 4\ndirect\n0.674602 0.237758 0.000000 Au\n0.174603 0.262243 0.000000 Au\n0.825397 0.737758 0.000000 Au\n0.325397 0.762243 0.000000 Au\n0.411206 0.170617 0.000000 Mg\n0.911205 0.329383 0.000000 Mg\n0.088794 0.670617 0.000000 Mg\n0.588794 0.829383 0.000000 Mg\n0.098821 0.134029 0.000000 Sn\n0.598821 0.365971 0.000000 Sn\n0.401179 0.634029 0.000000 Sn\n0.901179 0.865971 0.000000 Sn\n",
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"elements": [
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"density": 17.88506567981988,
"density_atomic": 0.09504019589627352,
"volume": 126.26236601086924,
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"spacegroup": 55
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{
"id": "oqmd-1361774",
"created_at": "2022-09-04T15:49:02.351780Z",
"updated_at": "2022-09-04T15:49:02.351803Z",
"structure_string": "Co4 Cl4 O4\n1.0\n10.802127 0.000000 0.000000\n0.000000 5.053542 0.000000\n0.000000 0.000000 3.880938\nCl Co O\n4 4 4\ndirect\n0.853911 0.250001 0.019804 Cl\n0.353910 0.250001 0.480196 Cl\n0.646090 0.750001 0.519805 Cl\n0.146090 0.750001 0.980196 Cl\n0.915069 0.250001 0.150095 Co\n0.415068 0.250001 0.349905 Co\n0.584932 0.750001 0.650095 Co\n0.084931 0.750001 0.849905 Co\n0.654673 0.750001 0.026179 O\n0.154672 0.750001 0.473821 O\n0.845328 0.250001 0.526179 O\n0.345327 0.250001 0.973821 O\n",
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"density": 3.460824914320019,
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"volume": 211.85653412160576,
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"spacegroup": 62
},
{
"id": "oqmd-1622108",
"created_at": "2022-09-04T15:58:46.038335Z",
"updated_at": "2022-09-04T15:58:46.038353Z",
"structure_string": "Nd1 Y1 Al4 Rh2\n1.0\n3.570014 0.000000 0.000000\n0.000000 2.118483 4.986253\n0.000000 -2.118483 4.986253\nAl Nd Rh Y\n4 1 2 1\ndirect\n0.149248 0.371902 0.371902 Al\n0.850752 0.371902 0.371902 Al\n0.152360 0.625872 0.625872 Al\n0.847640 0.625872 0.625872 Al\n0.500000 0.227666 0.227666 Nd\n0.500000 0.403674 0.403674 Rh\n0.500000 0.495198 0.495198 Rh\n0.500000 0.877911 0.877911 Y\n",
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"formula_full": "Nd1 Y1 Al4 Rh2",
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{
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"created_at": "2022-09-04T15:58:44.279698Z",
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"structure_string": "Mg4 Al1 Si1 Pd2\n1.0\n4.129913 0.000000 0.000000\n0.000000 2.159774 5.338387\n0.000000 -2.159774 5.338387\nAl Mg Pd Si\n1 4 2 1\ndirect\n0.500000 0.170850 0.170850 Al\n0.166681 0.353420 0.353420 Mg\n0.833319 0.353420 0.353420 Mg\n0.169615 0.646714 0.646714 Mg\n0.830385 0.646714 0.646714 Mg\n0.500000 0.232818 0.232818 Pd\n0.500000 0.765083 0.765083 Pd\n0.500000 0.830980 0.830980 Si\n",
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{
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"created_at": "2022-09-04T15:54:52.584553Z",
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"structure_string": "K3 Ga1 Cu4\n1.0\n6.420581 -2.246777 0.000000\n6.420581 2.246777 0.000000\n-0.865082 0.000000 3.219788\nCu Ga K\n4 1 3\ndirect\n0.975707 0.766363 0.371490 Cu\n0.766363 0.975707 0.371490 Cu\n0.233637 0.024293 0.628510 Cu\n0.024293 0.233637 0.628510 Cu\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 K\n0.188167 0.188167 0.187809 K\n0.811833 0.811833 0.812191 K\n",
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{
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"created_at": "2022-09-04T15:55:31.986126Z",
"updated_at": "2022-09-04T15:55:31.986139Z",
"structure_string": "Tm2 Th2 Cl6\n1.0\n2.502839 1.445015 5.259948\n-2.502839 1.445015 5.259948\n0.000000 -2.890029 5.259948\nCl Th Tm\n6 2 2\ndirect\n0.250000 0.467427 0.032573 Cl\n0.467427 0.032573 0.250000 Cl\n0.032573 0.250000 0.467427 Cl\n0.967427 0.750000 0.532573 Cl\n0.532573 0.967427 0.750000 Cl\n0.750000 0.532573 0.967427 Cl\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Th\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n",
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}
]
}