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{
"id": "jvasp-111021",
"created_at": "2022-09-04T14:38:37.275213Z",
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"structure_string": "Nd2 Ga5 Au3\n1.0\n4.302246 -0.000000 0.000000\n0.000000 4.302246 0.000000\n-0.000000 0.000000 11.292324\nNd Ga Au\n2 5 3\ndirect\n0.500000 0.000000 0.249045 Nd\n-0.000000 0.500000 0.750954 Nd\n0.500000 0.500000 -0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.871016 Ga\n-0.000000 0.500000 0.128983 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.652388 Au\n-0.000000 0.500000 0.347611 Au\n0.000000 0.000000 0.500000 Au\n",
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{
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"structure_string": "Nb6 B4 Ru10\n1.0\n9.483391 0.000000 0.000000\n0.000000 9.483391 0.000000\n-0.000000 0.000000 3.013058\nNb B Ru\n6 4 10\ndirect\n0.823323 0.676677 -0.000000 Nb\n0.176677 0.323323 -0.000000 Nb\n0.323323 0.823323 -0.000000 Nb\n0.676677 0.176677 -0.000000 Nb\n0.500000 0.500000 -0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.121198 0.621198 -0.000000 B\n0.878802 0.378802 -0.000000 B\n0.621198 0.878802 -0.000000 B\n0.378802 0.121198 -0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.570976 0.719134 0.500000 Ru\n0.429024 0.280866 0.500000 Ru\n0.070976 0.780866 0.500000 Ru\n0.929024 0.219134 0.500000 Ru\n0.280866 0.570976 0.500000 Ru\n0.719134 0.429024 0.500000 Ru\n0.219134 0.070976 0.500000 Ru\n0.780866 0.929024 0.500000 Ru\n-0.000000 0.500000 0.500000 Ru\n",
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{
"id": "jvasp-116592",
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"updated_at": "2022-09-04T14:38:43.661651Z",
"structure_string": "Sm4 Si10 Rh6\n1.0\n7.910689 -0.007716 -2.210595\n-1.558547 5.227636 -6.140728\n-0.018210 0.007716 8.213732\nSm Si Rh\n4 10 6\ndirect\n0.636348 0.868767 0.767582 Sm\n0.363652 0.131234 0.232417 Sm\n0.101184 0.368767 0.732418 Sm\n0.898816 0.631234 0.267582 Sm\n0.000000 0.250000 0.250000 Si\n0.000000 0.750001 0.750000 Si\n0.238779 0.894378 0.344401 Si\n0.761221 0.105623 0.655598 Si\n0.549976 0.394377 0.155599 Si\n0.276611 0.526611 0.250000 Si\n0.723389 0.473389 0.750000 Si\n0.723389 0.973390 0.250000 Si\n0.276611 0.026611 0.750000 Si\n0.450024 0.605624 0.844401 Si\n0.500000 0.750000 0.250000 Rh\n0.248110 0.639287 0.608823 Rh\n0.751890 0.360714 0.391177 Rh\n0.030464 0.139287 0.891178 Rh\n0.969536 0.860714 0.108822 Rh\n0.500000 0.250000 0.750000 Rh\n",
"nsites": 20,
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"formula_full": "Sm4 Si10 Rh6",
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{
"id": "jvasp-122042",
"created_at": "2022-09-04T14:38:52.042617Z",
"updated_at": "2022-09-04T14:38:52.042641Z",
"structure_string": "Tb4 Ge10 Rh6\n1.0\n7.853013 0.081000 2.917157\n-1.306040 7.744071 2.917157\n0.062515 0.074719 5.998515\nTb Ge Rh\n4 10 6\ndirect\n0.864279 0.593723 0.770977 Tb\n0.406277 0.135721 0.729024 Tb\n0.135720 0.406278 0.229024 Tb\n0.593722 0.864279 0.270977 Tb\n0.220237 0.779762 0.250000 Ge\n0.779762 0.220238 0.750000 Ge\n0.499993 0.500007 0.250000 Ge\n0.500006 0.499993 0.750000 Ge\n0.779772 0.220228 0.250001 Ge\n0.260239 0.067592 0.336113 Ge\n0.932407 0.739761 0.163888 Ge\n0.739760 0.932408 0.663888 Ge\n0.067592 0.260239 0.836112 Ge\n0.220227 0.779772 0.750000 Ge\n-0.000012 0.000011 0.750000 Rh\n0.250833 0.535767 0.606710 Rh\n0.464232 0.749166 0.893291 Rh\n0.749166 0.464233 0.393291 Rh\n0.535767 0.250834 0.106710 Rh\n0.000011 -0.000011 0.250000 Rh\n",
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{
"id": "jvasp-97828",
"created_at": "2022-09-04T14:35:42.566331Z",
"updated_at": "2022-09-04T14:35:42.566358Z",
"structure_string": "Nb12 Cl20 O8\n1.0\n6.732077 0.000000 0.000000\n0.000000 8.162628 0.000000\n0.000000 0.000000 14.592478\nNb Cl O\n12 20 8\ndirect\n0.000000 0.027878 0.134063 Nb\n0.711831 0.741903 0.259876 Nb\n0.788169 0.241903 0.240124 Nb\n0.788169 0.758097 0.759876 Nb\n0.288169 0.258097 0.740124 Nb\n0.711831 0.258097 0.740124 Nb\n0.211831 0.758097 0.759876 Nb\n0.211831 0.241903 0.240124 Nb\n0.500000 0.472122 0.634063 Nb\n0.500000 0.527878 0.365937 Nb\n0.288169 0.741903 0.259876 Nb\n0.000000 0.972122 0.865937 Nb\n0.500000 0.206621 0.360251 Cl\n0.000000 0.222987 0.627991 Cl\n0.000000 0.777013 0.372009 Cl\n0.500000 0.722988 0.872009 Cl\n0.500000 0.277013 0.127991 Cl\n0.000000 0.293379 0.860251 Cl\n0.000000 0.706621 0.139749 Cl\n0.500000 0.793379 0.639749 Cl\n0.500000 0.291851 0.874992 Cl\n0.000000 0.791851 0.625008 Cl\n0.500000 0.708149 0.125008 Cl\n0.500000 0.829795 0.390618 Cl\n0.000000 0.670206 0.890618 Cl\n0.000000 0.329795 0.109383 Cl\n0.500000 0.170205 0.609383 Cl\n0.255931 0.500000 0.500000 Cl\n0.755932 0.000000 0.000000 Cl\n0.744069 0.500000 0.500000 Cl\n0.000000 0.208149 0.374992 Cl\n0.244069 0.000000 0.000000 Cl\n0.223539 0.991530 0.226348 O\n0.223539 0.008471 0.773652 O\n0.276461 0.491530 0.273652 O\n0.276461 0.508471 0.726349 O\n0.776462 0.008471 0.773652 O\n0.776462 0.991530 0.226348 O\n0.723539 0.508471 0.726349 O\n0.723539 0.491530 0.273652 O\n",
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{
"id": "jvasp-98494",
"created_at": "2022-09-04T14:35:43.179571Z",
"updated_at": "2022-09-04T14:35:43.179601Z",
"structure_string": "Nd12 S8 Br20\n1.0\n6.865306 0.000000 0.000000\n0.000000 7.239248 0.000000\n0.000000 0.000000 22.575989\nNd S Br\n12 8 20\ndirect\n0.055559 0.953437 0.250000 Nd\n0.444442 0.453437 0.250000 Nd\n0.944442 0.046563 0.750000 Nd\n0.054256 0.379902 0.103063 Nd\n0.554256 0.120098 0.896937 Nd\n0.445744 0.879902 0.396937 Nd\n0.945745 0.620099 0.603063 Nd\n0.945745 0.620099 0.896937 Nd\n0.445744 0.879902 0.103063 Nd\n0.554256 0.120098 0.603063 Nd\n0.054256 0.379902 0.396937 Nd\n0.555559 0.546563 0.750000 Nd\n0.694252 0.833637 0.825769 S\n0.194251 0.666364 0.325769 S\n0.694252 0.833637 0.674231 S\n0.305749 0.166364 0.174231 S\n0.805749 0.333636 0.825769 S\n0.805749 0.333636 0.674231 S\n0.305749 0.166364 0.325769 S\n0.194251 0.666364 0.174231 S\n0.352373 0.482040 0.880810 Br\n0.632830 0.831937 0.250000 Br\n0.132830 0.668063 0.750000 Br\n0.867171 0.331937 0.250000 Br\n0.163723 0.682649 0.480058 Br\n0.352373 0.482040 0.619190 Br\n0.663723 0.817352 0.519942 Br\n0.836278 0.317352 0.980058 Br\n0.836278 0.317352 0.519942 Br\n0.336278 0.182649 0.480058 Br\n0.663723 0.817352 0.980058 Br\n0.163723 0.682649 0.019942 Br\n0.367170 0.168063 0.750000 Br\n0.147628 0.982041 0.619190 Br\n0.647628 0.517960 0.380810 Br\n0.647628 0.517960 0.119190 Br\n0.147628 0.982041 0.880810 Br\n0.852373 0.017960 0.380810 Br\n0.336278 0.182649 0.019942 Br\n0.852373 0.017960 0.119190 Br\n",
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{
"id": "jvasp-48320",
"created_at": "2022-09-04T14:35:45.288995Z",
"updated_at": "2022-09-04T14:35:45.289024Z",
"structure_string": "Mn6 O4 F10\n1.0\n6.314213 0.007312 -0.007919\n-0.008272 7.021848 -0.005295\n-3.143422 -3.507496 6.925786\nMn O F\n6 4 10\ndirect\n0.110403 0.109405 0.216426 Mn\n0.502025 0.000951 0.499714 Mn\n0.002035 0.000978 0.499723 Mn\n0.502073 0.500966 0.499751 Mn\n0.002064 0.500990 0.499750 Mn\n0.893680 0.892603 0.783040 Mn\n0.979337 0.200843 0.399400 O\n0.424398 0.200805 0.399363 O\n0.024751 0.801131 0.600069 O\n0.579689 0.801126 0.600101 O\n0.854916 0.554247 0.705448 F\n0.196883 0.001018 0.999698 F\n0.807198 0.001065 -0.000235 F\n0.149236 0.447743 0.294058 F\n0.854880 0.153331 0.705387 F\n0.332519 0.118636 0.660655 F\n0.671607 0.457797 0.338821 F\n0.671556 0.883285 0.338792 F\n0.332520 0.544144 0.660670 F\n0.149147 0.848627 0.294037 F\n",
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{
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"created_at": "2022-09-04T14:36:03.946821Z",
"updated_at": "2022-09-04T14:36:03.946849Z",
"structure_string": "Nd4 Ge10 Rh6\n1.0\n5.729594 -0.041971 -2.126137\n-3.305182 7.790616 -0.275753\n-0.117865 0.056494 8.466221\nNd Ge Rh\n4 10 6\ndirect\n0.731625 0.598289 0.864868 Nd\n0.268375 0.401711 0.135132 Nd\n0.231626 0.864868 0.598289 Nd\n0.768375 0.135132 0.401711 Nd\n0.250000 0.223532 0.776468 Ge\n0.750000 0.776468 0.223532 Ge\n0.250000 0.499965 0.500036 Ge\n0.660184 0.258985 0.061560 Ge\n0.839817 0.938440 0.741015 Ge\n0.339817 0.741015 0.938440 Ge\n0.160184 0.061560 0.258985 Ge\n0.750000 0.500036 0.499965 Ge\n0.250001 0.776517 0.223483 Ge\n0.750000 0.223483 0.776517 Ge\n0.750000 0.000052 0.999947 Rh\n0.106563 0.466117 0.747135 Rh\n0.606563 0.747135 0.466117 Rh\n0.893437 0.533883 0.252865 Rh\n0.250001 0.999948 0.000053 Rh\n0.393438 0.252865 0.533883 Rh\n",
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{
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"created_at": "2022-09-04T14:36:02.733434Z",
"updated_at": "2022-09-04T14:36:02.733454Z",
"structure_string": "Pr2 Ga5 Cu3\n1.0\n4.255500 0.000000 0.000000\n0.000000 4.255500 0.000000\n0.000000 0.000000 10.255638\nPr Ga Cu\n2 5 3\ndirect\n0.500000 0.000000 0.743939 Pr\n0.000000 0.500000 0.256061 Pr\n0.000000 0.500000 0.863594 Ga\n0.500000 0.000000 0.381026 Ga\n0.500000 0.000000 0.136406 Ga\n0.000000 0.500000 0.618975 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
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{
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"created_at": "2022-09-04T14:36:05.333745Z",
"updated_at": "2022-09-04T14:36:05.333764Z",
"structure_string": "Lu4 Si10 Ir6\n1.0\n5.417308 -0.000000 2.063340\n2.370209 7.510427 1.920259\n0.014101 -0.025067 8.106230\nLu Si Ir\n4 10 6\ndirect\n0.631513 0.096046 0.640929 Lu\n0.368487 0.903954 0.359071 Lu\n0.868487 0.359071 0.903954 Lu\n0.131513 0.640929 0.096046 Lu\n0.750000 -0.000000 -0.000000 Si\n0.024222 0.725778 0.725778 Si\n0.394865 0.448776 0.761494 Si\n0.105135 0.238506 0.551224 Si\n0.605135 0.551224 0.238506 Si\n0.250000 -0.000000 -0.000000 Si\n0.475778 0.274222 0.274222 Si\n0.894865 0.761494 0.448776 Si\n0.975778 0.274222 0.274222 Si\n0.524222 0.725778 0.725778 Si\n0.250000 0.500000 0.500000 Ir\n0.140283 0.976003 0.743431 Ir\n0.359717 0.256569 0.023997 Ir\n0.640283 0.743431 0.976003 Ir\n0.859717 0.023997 0.256569 Ir\n0.750000 0.500000 0.500000 Ir\n",
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{
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"created_at": "2022-09-04T14:38:26.868011Z",
"updated_at": "2022-09-04T14:38:26.868042Z",
"structure_string": "Sr2 Mg3 In5\n1.0\n4.681353 -0.000000 0.000000\n0.000000 4.681353 0.000000\n0.000000 0.000000 12.797767\nSr Mg In\n2 3 5\ndirect\n0.500000 0.000000 0.750193 Sr\n-0.000000 0.500000 0.249807 Sr\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.142004 In\n-0.000000 0.500000 0.635875 In\n-0.000000 0.500000 0.857996 In\n0.500000 0.000000 0.364125 In\n0.500000 0.500000 -0.000000 In\n",
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{
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"created_at": "2022-09-04T14:38:26.202995Z",
"updated_at": "2022-09-04T14:38:26.203021Z",
"structure_string": "U4 Si10 Rh6\n1.0\n7.850315 -0.023369 -2.076749\n-1.618674 5.204412 -6.019541\n0.001688 0.023369 8.120365\nU Si Rh\n4 10 6\ndirect\n0.402500 0.633395 0.769105 U\n0.864291 0.133395 0.730896 U\n0.597501 0.366605 0.230896 U\n0.135710 0.866605 0.269104 U\n0.223246 0.473246 0.250000 Si\n0.776755 0.526754 0.750000 Si\n0.950839 0.605673 0.345165 Si\n0.260509 0.105673 0.154835 Si\n0.049162 0.394327 0.654836 Si\n0.776755 0.026754 0.250000 Si\n0.223247 0.973246 0.750000 Si\n0.500001 0.750000 0.250000 Si\n0.500001 0.250000 0.750000 Si\n0.739493 0.894327 0.845165 Si\n0.000001 0.750000 0.750001 Rh\n0.248832 0.359982 0.888851 Rh\n0.471133 0.859982 0.611150 Rh\n0.528869 0.140018 0.388850 Rh\n0.751169 0.640018 0.111150 Rh\n0.000000 0.250000 0.250000 Rh\n",
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"density_atomic": 0.06012107767984708,
"volume": 332.6620342120732,
"volume_molar": 10.016687977665203,
"formula_full": "U4 Si10 Rh6",
"formula_reduced": "U2Si5Rh3",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 4.283181399999999,
"spacegroup": 72
}
]
}