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{
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{
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{
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{
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{
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"structure_string": "Si23\n1.0\n-5.075096 -5.075096 5.075096\n-5.075096 5.075096 -5.075096\n5.075096 -5.075096 -5.075096\nSi\n23\ndirect\n0.830576 0.558793 0.558793 Si\n0.250000 0.500000 0.750001 Si\n0.750001 0.500000 0.250000 Si\n0.750001 0.250000 0.500000 Si\n0.250000 0.750001 0.500000 Si\n0.000000 0.000000 0.271534 Si\n0.000000 0.271534 0.000000 Si\n0.271534 0.000000 0.000000 Si\n0.728467 0.728467 0.728467 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.250000 0.750001 Si\n0.728218 0.169425 0.728218 Si\n0.271783 0.000000 0.441208 Si\n0.558793 0.830576 0.558793 Si\n0.271783 0.441208 0.000000 Si\n0.441208 0.271783 0.000000 Si\n0.728218 0.728218 0.169425 Si\n0.000000 0.271783 0.441208 Si\n0.558793 0.558793 0.830576 Si\n0.000000 0.441208 0.271783 Si\n0.169425 0.728218 0.728218 Si\n0.441208 0.000000 0.271783 Si\n0.500000 0.750001 0.250000 Si\n",
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{
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"created_at": "2022-09-04T14:35:53.952787Z",
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"structure_string": "Si1 Bi12 O20\n1.0\n8.287887 -0.000000 -2.930211\n-4.143944 7.177521 -2.930211\n0.000000 0.000000 8.790632\nSi Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Si\n0.332028 0.189086 0.493926 Bi\n0.142942 0.304840 0.810914 Bi\n0.161899 0.857058 0.667972 Bi\n0.506074 0.695159 0.838102 Bi\n0.810915 0.142942 0.304841 Bi\n0.857058 0.667972 0.161899 Bi\n0.493926 0.332028 0.189086 Bi\n0.189086 0.493926 0.332028 Bi\n0.695160 0.838102 0.506074 Bi\n0.304841 0.810914 0.142942 Bi\n0.667973 0.161898 0.857058 Bi\n0.838102 0.506074 0.695160 Bi\n0.872818 0.253692 0.643814 O\n0.380874 0.127183 0.770996 O\n0.609878 0.229003 0.356186 O\n0.189413 0.000000 0.000000 O\n0.356186 0.609878 0.229004 O\n0.746309 0.619126 0.390122 O\n0.390123 0.746308 0.619126 O\n0.619126 0.390122 0.746308 O\n0.229004 0.356186 0.609878 O\n0.770997 0.380874 0.127183 O\n0.253692 0.643814 0.872817 O\n0.397079 0.397079 0.397079 O\n0.000000 0.602921 0.000000 O\n-0.000000 -0.000000 0.602921 O\n0.602921 0.000000 0.000000 O\n0.810588 0.810587 0.810587 O\n0.000000 0.189413 0.000000 O\n-0.000000 -0.000000 0.189413 O\n0.127183 0.770996 0.380874 O\n0.643815 0.872817 0.253692 O\n",
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{
"id": "jvasp-97784",
"created_at": "2022-09-04T14:35:56.740934Z",
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"structure_string": "Ba8 Ir6 O20\n1.0\n5.798186 0.007907 0.000000\n-2.823537 6.788276 0.000000\n0.000000 0.000000 13.281229\nBa Ir O\n8 6 20\ndirect\n0.263720 0.518350 0.387259 Ba\n0.965079 0.917038 0.362693 Ba\n0.534923 0.082963 0.862693 Ba\n0.034922 0.082963 0.637307 Ba\n0.465078 0.917038 0.137307 Ba\n0.736280 0.481651 0.612741 Ba\n0.763721 0.518350 0.112741 Ba\n0.236280 0.481651 0.887259 Ba\n0.631646 0.243565 0.349591 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.131645 0.243565 0.150409 Ir\n0.368355 0.756436 0.650409 Ir\n0.868355 0.756436 0.849591 Ir\n0.838930 0.227503 0.475391 O\n0.661071 0.772498 0.975391 O\n0.526472 0.073694 0.651290 O\n0.067551 0.766840 0.725690 O\n0.026471 0.073693 0.848710 O\n0.338930 0.227503 0.024609 O\n0.161071 0.772498 0.524609 O\n0.135347 0.787425 0.959954 O\n0.364653 0.212576 0.459954 O\n0.864653 0.212576 0.040046 O\n0.635348 0.787425 0.540046 O\n0.728107 0.465572 0.846053 O\n0.771894 0.534429 0.346053 O\n0.271893 0.534429 0.153948 O\n0.228107 0.465572 0.653948 O\n0.567551 0.766840 0.774310 O\n0.932450 0.233162 0.274310 O\n0.432449 0.233161 0.225690 O\n0.473529 0.926307 0.348710 O\n0.973529 0.926308 0.151290 O\n",
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{
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"structure_string": "Ca10 Mn2 Pb6\n1.0\n4.701436 -8.143127 -0.000000\n4.701436 8.143127 0.000000\n0.000000 0.000000 6.831467\nCa Mn Pb\n10 2 6\ndirect\n0.000000 0.708828 0.750000 Ca\n0.666667 0.333333 0.000000 Ca\n0.708828 0.708828 0.250000 Ca\n0.291173 0.000000 0.250000 Ca\n0.666667 0.333333 0.500000 Ca\n0.333333 0.666667 0.000000 Ca\n0.291173 0.291173 0.750000 Ca\n0.708828 0.000000 0.750000 Ca\n0.000000 0.291173 0.250000 Ca\n0.333333 0.666667 0.500000 Ca\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.635968 0.250000 Pb\n0.364033 0.364033 0.250000 Pb\n0.635968 0.635968 0.750000 Pb\n0.000000 0.364033 0.750000 Pb\n0.635968 0.000000 0.250000 Pb\n0.364033 0.000000 0.750000 Pb\n",
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{
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"structure_string": "Sn4 P4 Se12\n1.0\n6.951831 0.000000 -0.132699\n0.000000 7.664654 0.000000\n-0.003899 0.000000 9.821702\nSn P Se\n4 4 12\ndirect\n0.461833 0.880219 0.720507 Sn\n0.538166 0.119780 0.279493 Sn\n0.961833 0.619780 0.220507 Sn\n0.038166 0.380220 0.779493 Sn\n0.942373 0.891796 0.566445 P\n0.442373 0.608203 0.066445 P\n0.057626 0.108203 0.433555 P\n0.557626 0.391796 0.933554 P\n0.384951 0.494227 0.268869 Se\n0.884950 0.005773 0.768868 Se\n0.615049 0.505772 0.731131 Se\n0.336112 0.185877 0.940548 Se\n0.663888 0.814123 0.059452 Se\n0.836112 0.314123 0.440548 Se\n0.826828 0.297076 0.039634 Se\n0.673171 0.797076 0.460365 Se\n0.173171 0.702923 0.960365 Se\n0.326828 0.202923 0.539634 Se\n0.115049 0.994227 0.231131 Se\n0.163888 0.685877 0.559452 Se\n",
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{
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"created_at": "2022-09-04T14:38:43.913537Z",
"updated_at": "2022-09-04T14:38:43.913553Z",
"structure_string": "Er10 In8 Pt4\n1.0\n3.613331 -0.000000 0.000000\n0.000000 8.013089 0.000000\n0.000000 -0.000000 18.074882\nEr In Pt\n10 8 4\ndirect\n-0.000000 0.116373 0.415423 Er\n-0.000000 0.883627 0.584577 Er\n-0.000000 0.383627 0.915423 Er\n-0.000000 0.616374 0.084577 Er\n-0.000000 0.245420 0.220686 Er\n-0.000000 0.754580 0.779314 Er\n-0.000000 0.254580 0.720686 Er\n-0.000000 0.745420 0.279314 Er\n0.000000 0.000000 0.000000 Er\n-0.000000 0.500000 0.500000 Er\n0.500000 0.790367 0.433958 In\n0.500000 0.209633 0.566042 In\n0.500000 0.709633 0.933958 In\n0.500000 0.290367 0.066042 In\n0.500000 0.425888 0.353047 In\n0.500000 0.074112 0.853047 In\n0.500000 0.574112 0.646953 In\n0.500000 0.925888 0.146953 In\n0.500000 0.472129 0.803496 Pt\n0.500000 0.027871 0.303496 Pt\n0.500000 0.972129 0.696504 Pt\n0.500000 0.527871 0.196504 Pt\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Er",
"In",
"Pt"
],
"chemical_system": "Er-In-Pt",
"density": 10.69757186963944,
"density_atomic": 0.04203775324863803,
"volume": 523.3391011617105,
"volume_molar": 14.325553329125908,
"formula_full": "Er10 In8 Pt4",
"formula_reduced": "Er5(In2Pt)2",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 1.0344802436363636,
"spacegroup": 55
}
]
}