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{
"id": "jvasp-103821",
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"structure_string": "H10 C17 S1 O1\n1.0\n3.704985 0.021525 0.017536\n0.343973 5.542957 0.007941\n-0.016034 -0.005683 13.395924\nH C S O\n10 17 1 1\ndirect\n0.262609 0.090190 0.206560 H\n0.384880 0.000683 0.370842 H\n0.138474 0.198021 0.035436 H\n0.686660 0.896778 0.806849 H\n0.828833 0.791110 0.304131 H\n0.264262 0.090690 0.729567 H\n0.688233 0.897116 0.129715 H\n0.384681 0.000640 0.565101 H\n0.140692 0.198698 0.900882 H\n0.826888 0.790712 0.632226 H\n0.138707 0.269308 0.190823 C\n0.773443 0.655646 0.968314 C\n0.272004 0.151285 0.415356 C\n0.139590 0.269610 0.745401 C\n0.065463 0.332838 0.091884 C\n0.271871 0.151261 0.520690 C\n0.066568 0.333203 0.844437 C\n0.112267 0.361329 0.373929 C\n0.050392 0.428582 0.270139 C\n0.893842 0.559546 0.068139 C\n0.112041 0.361297 0.562254 C\n0.893994 0.559652 0.868324 C\n0.890314 0.658431 0.690954 C\n0.813524 0.720207 0.147765 C\n0.812694 0.720063 0.788703 C\n0.891324 0.658612 0.245405 C\n0.050210 0.428602 0.666108 C\n0.963051 0.558394 0.468153 S\n0.555977 0.837668 0.968466 O\n",
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{
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"structure_string": "Tm1 Mg16 Al12\n1.0\n7.457800 -4.305763 3.044633\n0.000000 8.611524 3.044633\n-7.457800 -4.305763 3.044633\nTm Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.395650 0.395649 0.714721 Mg\n0.285279 0.680926 0.680926 Mg\n0.645522 0.645522 0.645522 Mg\n0.319072 -0.000000 0.604350 Mg\n-0.000000 0.319072 0.604350 Mg\n0.714721 0.395649 0.395650 Mg\n0.395650 0.714721 0.395650 Mg\n0.680926 0.285279 0.680926 Mg\n0.604350 -0.000000 0.319072 Mg\n-0.000000 0.604350 0.319072 Mg\n0.680926 0.680926 0.285279 Mg\n0.354477 -0.000000 -0.000000 Mg\n-0.000000 0.354476 -0.000000 Mg\n0.319072 0.604350 -0.000000 Mg\n0.604350 0.319072 -0.000000 Mg\n-0.000000 -0.000000 0.354477 Mg\n0.632340 0.000001 0.813170 Al\n0.813170 0.000001 0.632340 Al\n-0.000000 0.813170 0.632341 Al\n0.367660 0.180829 0.367660 Al\n0.180829 0.367660 0.367660 Al\n0.813170 0.632340 0.000000 Al\n0.186829 0.819169 0.186829 Al\n0.367660 0.367660 0.180829 Al\n0.632341 0.813170 -0.000000 Al\n0.000000 0.632340 0.813170 Al\n0.819169 0.186829 0.186829 Al\n0.186829 0.186829 0.819169 Al\n",
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{
"id": "jvasp-112308",
"created_at": "2022-09-04T14:38:26.469303Z",
"updated_at": "2022-09-04T14:38:26.469328Z",
"structure_string": "Ti6 Al16 Ir7\n1.0\n7.439956 -0.000000 4.295461\n2.479985 7.014458 4.295461\n0.000000 0.000000 8.590922\nTi Al Ir\n6 16 7\ndirect\n0.674656 0.674656 0.325344 Ti\n0.325345 0.674656 0.325344 Ti\n0.674656 0.325345 0.325344 Ti\n0.325345 0.325345 0.674655 Ti\n0.674656 0.325345 0.674655 Ti\n0.325345 0.674656 0.674655 Ti\n0.342688 0.342688 0.342687 Al\n0.971937 0.342688 0.342687 Al\n0.342688 0.971937 0.342687 Al\n0.342688 0.342688 0.971936 Al\n0.657313 0.657312 0.657312 Al\n0.028064 0.657312 0.657312 Al\n0.657313 0.028063 0.657312 Al\n0.657313 0.657312 0.028063 Al\n0.638811 0.120397 0.120397 Al\n0.120397 0.638810 0.120397 Al\n0.120397 0.120397 0.638810 Al\n0.879604 0.879603 0.879602 Al\n0.361190 0.879603 0.879602 Al\n0.879604 0.361190 0.879602 Al\n0.879604 0.879603 0.361189 Al\n0.120397 0.120397 0.120397 Al\n0.000000 0.500000 -0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500001 0.500000 -0.000000 Ir\n0.500000 0.000000 -0.000000 Ir\n",
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{
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"updated_at": "2022-09-04T14:38:26.945613Z",
"structure_string": "Zr6 Ga16 Pt7\n1.0\n7.684054 -0.000000 4.436391\n2.561351 7.244596 4.436391\n0.000000 -0.000000 8.872782\nZr Ga Pt\n6 16 7\ndirect\n0.701070 0.701071 0.298930 Zr\n0.298929 0.701071 0.298929 Zr\n0.701070 0.298930 0.298930 Zr\n0.298929 0.298930 0.701070 Zr\n0.701070 0.298930 0.701070 Zr\n0.298929 0.701071 0.701070 Zr\n0.347744 0.347745 0.347744 Ga\n0.956767 0.347745 0.347744 Ga\n0.347744 0.956768 0.347744 Ga\n0.347744 0.347745 0.956768 Ga\n0.652255 0.652256 0.652256 Ga\n0.043232 0.652256 0.652255 Ga\n0.652255 0.043232 0.652256 Ga\n0.652255 0.652256 0.043232 Ga\n0.631155 0.122949 0.122949 Ga\n0.122948 0.631156 0.122948 Ga\n0.122948 0.122949 0.631155 Ga\n0.877051 0.877052 0.877051 Ga\n0.368844 0.877052 0.877051 Ga\n0.877051 0.368845 0.877051 Ga\n0.877051 0.877052 0.368844 Ga\n0.122948 0.122949 0.122948 Ga\n-0.000000 0.500000 -0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n-0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 -0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n",
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{
"id": "jvasp-922",
"created_at": "2022-09-04T14:38:15.164386Z",
"updated_at": "2022-09-04T14:38:15.164412Z",
"structure_string": "Mn29\n1.0\n6.984219 0.000000 -2.469294\n-3.492109 6.048511 -2.469294\n0.000000 0.000000 7.407883\nMn\n29\ndirect\n0.000000 0.000000 0.000000 Mn\n0.177840 0.370369 0.370370 Mn\n-0.000000 0.629631 0.807470 Mn\n0.629631 0.000000 0.807470 Mn\n0.807470 0.000000 0.629631 Mn\n0.192530 0.822160 0.192530 Mn\n0.822160 0.192530 0.192530 Mn\n-0.000000 0.807470 0.629631 Mn\n0.807470 0.629631 0.000001 Mn\n0.629631 0.807470 0.000001 Mn\n0.370369 0.370369 0.177840 Mn\n0.681671 0.681671 0.286840 Mn\n0.394831 0.713160 0.394832 Mn\n0.370369 0.177840 0.370370 Mn\n0.713160 0.394831 0.394832 Mn\n0.605169 0.000000 0.318329 Mn\n0.318329 0.000000 0.605169 Mn\n0.681671 0.286840 0.681671 Mn\n0.286840 0.681671 0.681671 Mn\n-0.000000 0.318329 0.605169 Mn\n0.318329 0.605169 0.000000 Mn\n0.605169 0.318329 0.000001 Mn\n0.394831 0.394831 0.713160 Mn\n0.000000 0.000000 0.362781 Mn\n-0.000000 0.362781 0.000000 Mn\n0.362782 0.000000 0.000000 Mn\n0.637219 0.637218 0.637219 Mn\n-0.000000 0.605169 0.318329 Mn\n0.192530 0.192530 0.822160 Mn\n",
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{
"id": "jvasp-61455",
"created_at": "2022-09-04T14:35:57.218811Z",
"updated_at": "2022-09-04T14:35:57.218833Z",
"structure_string": "Sc6 Al16 Ru7\n1.0\n0.000000 6.190384 6.190384\n6.190384 -0.000000 6.190384\n6.190384 6.190384 0.000000\nSc Al Ru\n6 16 7\ndirect\n0.709911 0.290088 0.709911 Sc\n0.709911 0.290088 0.290088 Sc\n0.290088 0.709911 0.709911 Sc\n0.290088 0.290088 0.709911 Sc\n0.709911 0.709911 0.290088 Sc\n0.290088 0.709911 0.290088 Sc\n0.010232 0.663255 0.663255 Al\n0.663255 0.010232 0.663255 Al\n0.663255 0.663255 0.663255 Al\n0.989767 0.336744 0.336744 Al\n0.120172 0.639484 0.120172 Al\n0.336744 0.336744 0.336744 Al\n0.120172 0.120172 0.120172 Al\n0.120172 0.120172 0.639484 Al\n0.639484 0.120172 0.120172 Al\n0.879828 0.879828 0.879828 Al\n0.336744 0.336744 0.989767 Al\n0.663255 0.663255 0.010232 Al\n0.879828 0.360515 0.879828 Al\n0.879828 0.879828 0.360515 Al\n0.360515 0.879828 0.879828 Al\n0.336744 0.989767 0.336744 Al\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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{
"id": "jvasp-88448",
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"updated_at": "2022-09-04T14:35:57.564481Z",
"structure_string": "Ce6 P17 Pd6\n1.0\n8.437125 -0.000000 -2.982974\n-4.218563 7.306766 -2.982974\n0.000000 0.000000 8.948924\nCe P Pd\n6 17 6\ndirect\n0.000000 0.284657 0.284657 Ce\n0.715343 -0.000000 0.715343 Ce\n0.284657 -0.000000 0.284657 Ce\n0.284658 0.284657 0.000000 Ce\n0.715344 0.715343 0.000001 Ce\n0.000000 0.715343 0.715343 Ce\n0.000000 0.578256 0.000001 P\n0.578256 0.000000 0.000000 P\n0.421745 0.421745 0.421745 P\n0.214130 0.214130 0.573643 P\n0.640487 0.426358 0.640487 P\n0.426358 0.640487 0.640487 P\n0.000000 0.359513 0.785871 P\n0.359513 -0.000000 0.785870 P\n0.785871 -0.000000 0.359514 P\n0.214130 0.573643 0.214130 P\n0.785871 0.359513 0.000001 P\n0.000000 0.785871 0.359514 P\n-0.000000 -0.000000 0.578255 P\n0.359514 0.785871 0.000001 P\n0.640488 0.640487 0.426358 P\n0.573643 0.214130 0.214130 P\n0.000000 0.000000 0.000000 P\n0.500001 0.750000 0.250001 Pd\n0.250001 0.750000 0.500001 Pd\n0.750001 0.250000 0.500001 Pd\n0.250000 0.500000 0.750000 Pd\n0.750001 0.500000 0.250001 Pd\n0.500000 0.250000 0.750000 Pd\n",
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{
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"created_at": "2022-09-04T14:35:56.970066Z",
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"structure_string": "Ti6 Al16 Pd7\n1.0\n0.000000 6.126596 6.126596\n6.126596 0.000000 6.126596\n6.126596 6.126596 -0.000000\nTi Al Pd\n6 16 7\ndirect\n0.671373 0.328628 0.671373 Ti\n0.671373 0.328628 0.328628 Ti\n0.328628 0.671373 0.671373 Ti\n0.328628 0.328628 0.671373 Ti\n0.671373 0.671373 0.328628 Ti\n0.328628 0.671373 0.328628 Ti\n0.019654 0.660116 0.660116 Al\n0.660116 0.019654 0.660116 Al\n0.660116 0.660116 0.660116 Al\n0.980347 0.339884 0.339884 Al\n0.120355 0.638934 0.120355 Al\n0.339884 0.339884 0.339884 Al\n0.120355 0.120355 0.120355 Al\n0.120355 0.120355 0.638934 Al\n0.638934 0.120355 0.120355 Al\n0.879645 0.879645 0.879645 Al\n0.339884 0.339884 0.980347 Al\n0.660116 0.660116 0.019654 Al\n0.879645 0.361066 0.879645 Al\n0.879645 0.879645 0.361066 Al\n0.361066 0.879645 0.879645 Al\n0.339884 0.980347 0.339884 Al\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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{
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"updated_at": "2022-09-04T14:35:54.361456Z",
"structure_string": "Nb6 Si7 Ni16\n1.0\n6.896268 0.000000 3.981562\n2.298756 6.501863 3.981562\n0.000000 0.000000 7.963124\nNb Si Ni\n6 7 16\ndirect\n0.797518 0.202482 0.202482 Nb\n0.202483 0.202482 0.797517 Nb\n0.797518 0.202482 0.797517 Nb\n0.202483 0.797517 0.202482 Nb\n0.202483 0.797517 0.797517 Nb\n0.797518 0.797517 0.202482 Nb\n0.500001 0.500000 0.499999 Si\n0.500000 -0.000000 0.500000 Si\n0.000000 0.500000 -0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500001 0.500000 -0.000000 Si\n-0.000000 -0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.832125 0.832123 0.503628 Ni\n0.167876 0.167876 0.167876 Ni\n0.616575 0.616574 0.616573 Ni\n0.383426 0.383426 0.849721 Ni\n0.383427 0.849722 0.383425 Ni\n0.616574 0.150278 0.616573 Ni\n0.150278 0.616574 0.616573 Ni\n0.616575 0.616574 0.150277 Ni\n0.832125 0.832123 0.832123 Ni\n0.167876 0.167876 0.496371 Ni\n0.167877 0.496371 0.167876 Ni\n0.496372 0.167876 0.167876 Ni\n0.832124 0.503628 0.832123 Ni\n0.503629 0.832123 0.832123 Ni\n0.849723 0.383426 0.383425 Ni\n0.383426 0.383426 0.383425 Ni\n",
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{
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"created_at": "2022-09-04T14:38:38.359289Z",
"updated_at": "2022-09-04T14:38:38.359314Z",
"structure_string": "Er6 Al7 Cu16\n1.0\n7.483450 -0.000000 4.320572\n2.494483 7.055465 4.320572\n0.000000 -0.000000 8.641144\nEr Al Cu\n6 7 16\ndirect\n0.710543 0.710543 0.289457 Er\n0.289457 0.710543 0.289457 Er\n0.710543 0.289457 0.289457 Er\n0.289457 0.289457 0.710543 Er\n0.710543 0.289457 0.710543 Er\n0.289457 0.710543 0.710543 Er\n0.500000 0.000000 -0.000000 Al\n-0.000000 0.500000 0.000000 Al\n0.500000 0.500000 -0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.328240 0.015280 0.328240 Cu\n0.328240 0.328240 0.015280 Cu\n0.671760 0.671759 0.671759 Cu\n0.984719 0.671759 0.671759 Cu\n0.671760 0.984719 0.671760 Cu\n0.671760 0.671759 0.984719 Cu\n0.120980 0.120980 0.120980 Cu\n0.879020 0.362940 0.879019 Cu\n0.120980 0.637060 0.120980 Cu\n0.120980 0.120980 0.637060 Cu\n0.879019 0.879019 0.879019 Cu\n0.362940 0.879019 0.879019 Cu\n0.015280 0.328240 0.328240 Cu\n0.879019 0.879019 0.362940 Cu\n0.637060 0.120980 0.120980 Cu\n0.328240 0.328240 0.328240 Cu\n",
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},
{
"id": "jvasp-120454",
"created_at": "2022-09-04T14:38:38.239878Z",
"updated_at": "2022-09-04T14:38:38.239900Z",
"structure_string": "Yb6 Al7 Cu16\n1.0\n7.513841 -0.000000 4.338118\n2.504614 7.084117 4.338118\n-0.000000 -0.000000 8.676236\nYb Al Cu\n6 7 16\ndirect\n0.716716 0.716717 0.283284 Yb\n0.283283 0.716717 0.283284 Yb\n0.716716 0.283284 0.283284 Yb\n0.283283 0.283284 0.716717 Yb\n0.716716 0.283284 0.716717 Yb\n0.283283 0.716717 0.716717 Yb\n0.500000 0.000000 0.000000 Al\n-0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.329143 0.012573 0.329143 Cu\n0.329143 0.329143 0.012573 Cu\n0.670857 0.670858 0.670858 Cu\n0.987427 0.670858 0.670858 Cu\n0.670857 0.987428 0.670858 Cu\n0.670857 0.670858 0.987428 Cu\n0.122192 0.122192 0.122192 Cu\n0.877808 0.366577 0.877809 Cu\n0.122192 0.633424 0.122192 Cu\n0.122192 0.122192 0.633424 Cu\n0.877807 0.877808 0.877809 Cu\n0.366576 0.877808 0.877809 Cu\n0.012572 0.329143 0.329143 Cu\n0.877807 0.877808 0.366577 Cu\n0.633423 0.122192 0.122192 Cu\n0.329143 0.329143 0.329143 Cu\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Yb",
"density": 8.067950238246993,
"density_atomic": 0.06279411083689562,
"volume": 461.8267479784205,
"volume_molar": 9.590295458824462,
"formula_full": "Yb6 Al7 Cu16",
"formula_reduced": "Yb6Al7Cu16",
"formula_anonymous": "A6B7C16",
"energy_above_hull": 0.1931093310344828,
"spacegroup": 225
},
{
"id": "jvasp-112658",
"created_at": "2022-09-04T14:38:42.987178Z",
"updated_at": "2022-09-04T14:38:42.987200Z",
"structure_string": "Nb12 Zn1 Se16\n1.0\n6.609642 0.002242 -2.265298\n-1.641981 8.810459 -4.781910\n-0.011711 -0.027787 10.741679\nNb Zn Se\n12 1 16\ndirect\n0.679106 0.619735 0.106827 Nb\n0.183973 0.513508 0.620531 Nb\n0.685925 0.512012 0.619341 Nb\n0.616947 0.107203 0.486578 Nb\n0.320894 0.380265 0.893172 Nb\n0.821896 0.379924 0.892443 Nb\n0.120278 0.107168 0.487965 Nb\n0.816026 0.486491 0.379469 Nb\n0.383053 0.892797 0.513421 Nb\n0.879722 0.892832 0.512035 Nb\n0.178104 0.620076 0.107556 Nb\n0.314075 0.487987 0.380659 Nb\n0.000000 0.000000 0.000000 Zn\n0.045334 0.278356 0.339525 Se\n0.958378 0.332888 0.666415 Se\n0.458396 0.333807 0.666943 Se\n0.844936 0.661226 0.939390 Se\n0.344653 0.661311 0.940181 Se\n0.543312 0.278691 0.338079 Se\n0.736191 0.061051 0.721626 Se\n0.764846 0.940567 0.278676 Se\n0.655347 0.338688 0.059818 Se\n0.155063 0.338774 0.060610 Se\n0.954666 0.721643 0.660475 Se\n0.456687 0.721308 0.661921 Se\n0.041622 0.667111 0.333584 Se\n0.263808 0.938948 0.278373 Se\n0.235154 0.059433 0.721323 Se\n0.541604 0.666192 0.333056 Se\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Nb",
"Zn",
"Se"
],
"chemical_system": "Nb-Se-Zn",
"density": 6.499136918532137,
"density_atomic": 0.04644793098831084,
"volume": 624.3550440879312,
"volume_molar": 12.965358481770787,
"formula_full": "Nb12 Zn1 Se16",
"formula_reduced": "Nb12ZnSe16",
"formula_anonymous": "AB12C16",
"energy_above_hull": 3.8095430022988506,
"spacegroup": 2
}
]
}