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{
"id": "jvasp-96665",
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"structure_string": "Ta6 Fe16 Si7\n1.0\n6.861847 -0.000000 3.961689\n2.287282 6.469410 3.961689\n-0.000000 -0.000000 7.923377\nTa Fe Si\n6 16 7\ndirect\n0.796826 0.796826 0.203174 Ta\n0.203174 0.796826 0.796826 Ta\n0.203174 0.796826 0.203174 Ta\n0.796826 0.203174 0.796826 Ta\n0.203174 0.203174 0.796826 Ta\n0.796826 0.203174 0.203174 Ta\n0.172923 0.172923 0.481232 Fe\n0.827077 0.827077 0.827077 Fe\n0.827077 0.827077 0.518768 Fe\n0.380257 0.380257 0.380257 Fe\n0.619743 0.619743 0.140772 Fe\n0.140772 0.619743 0.619743 Fe\n0.619743 0.140772 0.619743 Fe\n0.859228 0.380257 0.380257 Fe\n0.380257 0.859228 0.380257 Fe\n0.172923 0.481232 0.172923 Fe\n0.481232 0.172923 0.172923 Fe\n0.619743 0.619743 0.619743 Fe\n0.518768 0.827077 0.827077 Fe\n0.380257 0.380257 0.859228 Fe\n0.172923 0.172923 0.172923 Fe\n0.827077 0.518768 0.827077 Fe\n0.500000 0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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{
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"structure_string": "Ca2 Cu1 B2 H12 O12\n1.0\n-5.666363 -0.029947 0.002197\n-0.048046 -5.675248 0.053410\n2.687787 0.930102 7.548789\nCa Cu B H O\n2 1 2 12 12\ndirect\n0.777064 0.502947 0.760496 Ca\n0.222936 0.497054 0.239504 Ca\n0.000000 0.000000 0.000000 Cu\n0.249112 0.280522 0.590742 B\n0.750888 0.719480 0.409259 B\n0.517240 0.011753 0.386642 H\n0.957762 0.959068 0.631484 H\n0.792620 0.775178 0.170836 H\n0.308638 0.707553 0.956998 H\n0.190138 0.639247 0.619436 H\n0.556472 0.941055 0.894184 H\n0.691361 0.292449 0.043003 H\n0.207380 0.224824 0.829165 H\n0.443528 0.058946 0.105817 H\n0.042238 0.040933 0.368516 H\n0.482759 -0.011752 0.613359 H\n0.809862 0.360754 0.380564 H\n0.901839 0.789076 0.596547 O\n0.678898 0.823318 0.946191 O\n0.149456 0.691154 0.978467 O\n0.324055 0.532897 0.604462 O\n0.675945 0.467105 0.395538 O\n0.098161 0.210925 0.403454 O\n0.321102 0.176684 0.053810 O\n0.096817 0.239809 0.704561 O\n0.489946 0.158538 0.649434 O\n0.903183 0.760192 0.295439 O\n0.850544 0.308847 0.021535 O\n0.510054 0.841464 0.350567 O\n",
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{
"id": "jvasp-61912",
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"structure_string": "Zr6 Al16 Rh7\n1.0\n0.000000 6.179839 6.179839\n6.179839 0.000000 6.179839\n6.179839 6.179839 0.000000\nZr Al Rh\n6 16 7\ndirect\n0.688372 0.311628 0.688372 Zr\n0.688372 0.311628 0.311628 Zr\n0.311628 0.688372 0.688372 Zr\n0.311628 0.311628 0.688372 Zr\n0.688372 0.688372 0.311628 Zr\n0.311628 0.688372 0.311628 Zr\n0.012765 0.662412 0.662412 Al\n0.662412 0.012765 0.662412 Al\n0.662412 0.662412 0.662412 Al\n0.987235 0.337588 0.337588 Al\n0.119651 0.641049 0.119651 Al\n0.337588 0.337588 0.337588 Al\n0.119651 0.119651 0.119651 Al\n0.119651 0.119651 0.641049 Al\n0.641049 0.119651 0.119651 Al\n0.880349 0.880349 0.880349 Al\n0.337588 0.337588 0.987235 Al\n0.662412 0.662412 0.012765 Al\n0.880349 0.358951 0.880349 Al\n0.880349 0.880349 0.358951 Al\n0.358951 0.880349 0.880349 Al\n0.337588 0.987235 0.337588 Al\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n",
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{
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"created_at": "2022-09-04T14:37:39.118551Z",
"updated_at": "2022-09-04T14:37:39.118572Z",
"structure_string": "Nb3 Fe20 B6\n1.0\n6.456905 -0.000000 3.727896\n2.152302 6.087628 3.727896\n0.000000 -0.000000 7.455792\nNb Fe B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.250000 Nb\n-0.000000 0.653385 0.000000 Fe\n0.653385 0.346615 0.000000 Fe\n0.346616 0.000000 0.653385 Fe\n-0.000000 0.346615 0.000000 Fe\n-0.000000 0.653385 0.346616 Fe\n-0.000000 0.346615 0.653385 Fe\n0.346615 0.653385 0.000000 Fe\n0.000000 0.000000 0.346615 Fe\n0.346616 0.000000 0.000000 Fe\n0.615922 0.615922 0.615922 Fe\n0.384078 0.384078 0.847767 Fe\n0.384078 0.847767 0.384078 Fe\n0.615922 0.152233 0.615922 Fe\n0.152233 0.615922 0.615922 Fe\n0.615922 0.615922 0.152233 Fe\n0.384078 0.384078 0.384078 Fe\n0.000000 0.000000 0.653384 Fe\n0.653385 0.000000 0.346615 Fe\n0.653385 0.000000 0.000000 Fe\n0.847768 0.384078 0.384078 Fe\n0.268401 0.268401 0.731599 B\n0.731599 0.731599 0.268402 B\n0.731599 0.268401 0.731599 B\n0.268401 0.731599 0.268402 B\n0.268401 0.731599 0.731599 B\n0.731599 0.268401 0.268402 B\n",
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{
"id": "jvasp-23622",
"created_at": "2022-09-04T14:37:41.625738Z",
"updated_at": "2022-09-04T14:37:41.625760Z",
"structure_string": "K5 Pb24\n1.0\n10.186119 -0.000000 -3.601337\n-5.093059 8.821437 -3.601337\n-0.000000 0.000000 10.804010\nK Pb\n5 24\ndirect\n0.000000 0.000000 0.361451 K\n0.000000 0.361451 -0.000000 K\n0.361451 0.000000 -0.000000 K\n0.638549 0.638549 0.638548 K\n0.000000 0.000000 0.000000 K\n0.801336 0.610560 -0.000000 Pb\n0.000000 0.801336 0.610560 Pb\n0.809224 0.198664 0.198664 Pb\n0.680770 0.278165 0.680770 Pb\n0.721835 0.402605 0.402605 Pb\n0.402605 0.402605 0.721835 Pb\n0.597395 0.319230 -0.000000 Pb\n0.000000 0.319230 0.597395 Pb\n0.680771 0.680771 0.278165 Pb\n0.319230 0.597395 -0.000000 Pb\n0.597395 0.000000 0.319229 Pb\n0.000000 0.597395 0.319230 Pb\n0.610560 0.801336 -0.000000 Pb\n0.278165 0.680771 0.680770 Pb\n0.402605 0.721835 0.402605 Pb\n0.198664 0.198664 0.809224 Pb\n0.389440 0.190776 0.389440 Pb\n0.190776 0.389440 0.389440 Pb\n0.000000 0.610560 0.801336 Pb\n0.610560 0.000000 0.801336 Pb\n0.801336 0.000000 0.610560 Pb\n0.198664 0.809224 0.198664 Pb\n0.319230 0.000000 0.597395 Pb\n0.389440 0.389440 0.190776 Pb\n",
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{
"id": "jvasp-43955",
"created_at": "2022-09-04T14:37:31.485940Z",
"updated_at": "2022-09-04T14:37:31.485965Z",
"structure_string": "Li10 Mn3 F16\n1.0\n5.979444 0.000091 0.000190\n-2.989421 1.726428 9.454963\n2.989643 -5.178348 -0.000085\nLi Mn F\n10 3 16\ndirect\n0.253989 0.746160 0.746092 Li\n0.746010 0.253839 0.253908 Li\n0.499997 -0.000002 0.499998 Li\n0.253914 0.253838 0.746008 Li\n0.500000 -0.000000 -0.000002 Li\n0.746080 0.746164 0.746093 Li\n0.746086 0.746161 0.253991 Li\n-0.000002 -0.000000 0.500000 Li\n0.253920 0.253836 0.253908 Li\n0.500000 0.500000 0.500000 Li\n0.192749 0.578223 0.192739 Mn\n-0.000000 0.000000 -0.000000 Mn\n0.807251 0.421776 0.807260 Mn\n0.627898 0.883687 0.627899 F\n0.879220 0.637631 0.879215 F\n0.840941 0.631818 0.395450 F\n0.604553 0.368172 0.604560 F\n0.372087 0.125699 0.876800 F\n0.604549 0.368180 0.159052 F\n0.372101 0.116312 0.372099 F\n0.123205 0.874295 0.627896 F\n0.627912 0.874301 0.123199 F\n0.395447 0.631827 0.395440 F\n0.159059 0.368181 0.604550 F\n0.120779 0.362368 0.120785 F\n0.876793 0.125705 0.372104 F\n0.123199 0.874296 0.123196 F\n0.395450 0.631820 0.840948 F\n0.876799 0.125703 0.876802 F\n",
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{
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"created_at": "2022-09-04T14:37:31.442205Z",
"updated_at": "2022-09-04T14:37:31.442229Z",
"structure_string": "Hg1 H12 Cl2 O14\n1.0\n7.911743 -0.000027 -0.000004\n-3.955895 6.851701 -0.000054\n-0.000001 -0.000043 5.403399\nHg H Cl O\n1 12 2 14\ndirect\n0.000000 0.000000 0.000000 Hg\n0.356009 0.278529 0.265151 H\n0.922523 0.643988 0.265147 H\n0.721468 0.077485 0.265145 H\n0.356008 0.077478 0.265150 H\n0.721471 0.643984 0.265143 H\n0.922521 0.278537 0.265149 H\n0.643991 0.721471 0.734851 H\n0.077477 0.356012 0.734854 H\n0.278532 0.922514 0.734856 H\n0.643993 0.922522 0.734851 H\n0.278529 0.356016 0.734858 H\n0.077479 0.721463 0.734854 H\n0.333335 0.666667 0.188297 Cl\n0.666666 0.333332 0.811705 Cl\n0.666665 0.333333 0.080462 O\n0.272486 0.136242 0.273929 O\n0.863759 0.727514 0.273931 O\n0.863756 0.136246 0.273937 O\n0.727514 0.863757 0.726073 O\n0.136241 0.272486 0.726071 O\n0.136244 0.863754 0.726065 O\n0.867323 0.433662 0.720134 O\n0.566336 0.132674 0.720128 O\n0.566339 0.433661 0.720136 O\n0.132677 0.566337 0.279868 O\n0.433664 0.867325 0.279873 O\n0.433662 0.566337 0.279866 O\n0.333335 0.666667 0.919539 O\n",
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{
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"updated_at": "2022-09-04T14:37:07.389655Z",
"structure_string": "Co21 Re2 B6\n1.0\n6.392145 0.000000 3.690507\n2.130715 6.026573 3.690507\n0.000000 0.000000 7.381015\nCo Re B\n21 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.661551 -0.000000 0.000001 Co\n-0.000000 -0.000000 0.661552 Co\n0.661551 -0.000000 0.338449 Co\n-0.000000 0.661551 0.000001 Co\n0.661551 0.338449 0.000001 Co\n0.338448 -0.000000 0.661552 Co\n-0.000000 0.661551 0.338450 Co\n-0.000000 0.338449 0.661552 Co\n0.338448 0.661551 0.000001 Co\n-0.000000 0.338449 0.000000 Co\n0.338448 -0.000000 0.000000 Co\n0.381198 0.381198 0.381199 Co\n-0.000000 -0.000000 0.338449 Co\n0.143595 0.618801 0.618803 Co\n0.618801 0.143595 0.618803 Co\n0.618801 0.618801 0.143597 Co\n0.381198 0.856404 0.381200 Co\n0.381198 0.381198 0.856406 Co\n0.618801 0.618801 0.618803 Co\n0.856404 0.381198 0.381200 Co\n0.250000 0.250000 0.250001 Re\n0.749999 0.750000 0.750002 Re\n0.275837 0.724162 0.275839 B\n0.724162 0.275837 0.275838 B\n0.724162 0.724162 0.275839 B\n0.275837 0.275837 0.724163 B\n0.724162 0.275837 0.724164 B\n0.275837 0.724162 0.724164 B\n",
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{
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"structure_string": "Li5 Co2 Cu2 P4 O16\n1.0\n4.750243 0.038932 0.237008\n0.130634 6.098937 0.254181\n-0.039186 0.035005 10.209116\nLi Co Cu P O\n5 2 2 4 16\ndirect\n0.001687 0.500839 0.001051 Li\n0.100648 0.971589 0.128473 Li\n0.501359 0.000973 0.500765 Li\n0.501386 0.500912 0.501098 Li\n0.902545 0.030228 0.873716 Li\n0.539059 0.727737 0.218542 Co\n0.464038 0.274045 0.783542 Co\n0.058866 0.273440 0.296213 Cu\n0.943947 0.728415 0.705929 Cu\n0.411857 0.757986 0.906808 P\n0.919854 0.247578 0.600175 P\n0.591287 0.243831 0.095288 P\n0.083096 0.754252 0.401933 P\n0.196230 0.774689 0.540855 O\n0.294055 0.981531 0.849205 O\n0.281976 0.567548 0.833080 O\n0.759563 0.452826 0.658982 O\n0.795510 0.056483 0.690416 O\n0.242032 0.259260 0.600562 O\n0.806603 0.227028 0.461279 O\n0.266727 0.254760 0.103456 O\n0.207651 0.945449 0.311815 O\n0.243380 0.549059 0.343066 O\n0.721181 0.434248 0.169044 O\n0.709100 0.020281 0.152894 O\n0.736421 0.747060 0.898642 O\n0.292778 0.731905 0.051869 O\n0.760919 0.742618 0.401464 O\n0.710387 0.269950 0.950238 O\n",
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{
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"created_at": "2022-09-04T14:38:49.220507Z",
"updated_at": "2022-09-04T14:38:49.220535Z",
"structure_string": "Li4 Mn1 P6 O18\n1.0\n6.638374 0.115127 -2.623276\n-2.174226 6.472070 -2.539025\n0.463874 -0.389218 7.555465\nLi Mn P O\n4 1 6 18\ndirect\n0.389827 0.145143 0.572841 Li\n0.482998 0.529387 0.986201 Li\n0.602122 0.845724 0.416360 Li\n0.229902 0.941435 0.099892 Li\n0.796983 0.072282 0.927391 Mn\n0.994491 0.750694 0.323603 P\n0.220155 0.447215 0.247601 P\n0.317916 0.766040 0.672807 P\n0.680652 0.228306 0.330858 P\n0.009325 0.253653 0.676392 P\n0.776516 0.548317 0.749783 P\n0.293977 0.527211 0.500028 O\n0.092407 0.785898 0.566205 O\n0.771391 0.734634 0.260626 O\n0.379445 0.566038 0.212119 O\n0.010378 0.515073 0.195285 O\n0.345685 0.772343 0.878012 O\n0.845048 0.784531 0.864391 O\n0.704816 0.468243 0.497069 O\n0.231943 0.271176 0.741263 O\n0.657419 0.217001 0.123671 O\n0.987558 0.484194 0.804354 O\n0.619016 0.426912 0.785044 O\n0.480700 0.918593 0.665240 O\n0.909966 0.213510 0.435066 O\n0.521903 0.077335 0.339682 O\n0.863326 0.093657 0.689333 O\n0.143466 0.209401 0.129931 O\n0.140644 0.906057 0.308932 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8394705921186927,
"density_atomic": 0.08910349041203537,
"volume": 325.46424237588474,
"volume_molar": 6.758591310118396,
"formula_full": "Li4 Mn1 P6 O18",
"formula_reduced": "Li4Mn(PO3)6",
"formula_anonymous": "AB4C6D18",
"energy_above_hull": 2.945827697978597,
"spacegroup": 1
},
{
"id": "jvasp-119439",
"created_at": "2022-09-04T14:38:50.195847Z",
"updated_at": "2022-09-04T14:38:50.195868Z",
"structure_string": "Hf6 Ga16 Pd7\n1.0\n7.632112 0.000000 4.406402\n2.544037 7.195625 4.406402\n-0.000000 0.000000 8.812804\nHf Ga Pd\n6 16 7\ndirect\n0.683686 0.683685 0.316314 Hf\n0.316315 0.683685 0.316314 Hf\n0.683686 0.316314 0.316314 Hf\n0.316314 0.316314 0.683685 Hf\n0.683686 0.316314 0.683685 Hf\n0.316315 0.683685 0.683685 Hf\n0.340897 0.340897 0.340897 Ga\n0.977308 0.340897 0.340897 Ga\n0.340898 0.977308 0.340897 Ga\n0.340897 0.340897 0.977308 Ga\n0.659103 0.659102 0.659102 Ga\n0.022692 0.659102 0.659102 Ga\n0.659103 0.022692 0.659102 Ga\n0.659103 0.659102 0.022691 Ga\n0.634935 0.121688 0.121688 Ga\n0.121689 0.634934 0.121688 Ga\n0.121688 0.121688 0.634934 Ga\n0.878312 0.878311 0.878311 Ga\n0.365066 0.878311 0.878311 Ga\n0.878311 0.365065 0.878311 Ga\n0.878312 0.878311 0.365065 Ga\n0.121688 0.121688 0.121688 Ga\n0.000000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 -0.000000 Pd\n0.500000 0.000000 -0.000000 Pd\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Hf",
"Ga",
"Pd"
],
"chemical_system": "Ga-Hf-Pd",
"density": 10.05782150398789,
"density_atomic": 0.05991983787023153,
"volume": 483.9799477229117,
"volume_molar": 10.050328862775226,
"formula_full": "Hf6 Ga16 Pd7",
"formula_reduced": "Hf6Ga16Pd7",
"formula_anonymous": "A6B7C16",
"energy_above_hull": 1.6454398310344829,
"spacegroup": 225
},
{
"id": "jvasp-116528",
"created_at": "2022-09-04T14:38:49.439815Z",
"updated_at": "2022-09-04T14:38:49.439844Z",
"structure_string": "Mg16 Al12 Pt1\n1.0\n8.487440 -0.011258 2.934718\n-4.064071 7.451181 2.934718\n0.026939 0.045311 9.007916\nMg Al Pt\n16 12 1\ndirect\n0.992892 0.992891 0.009174 Mg\n0.582253 0.334827 0.017198 Mg\n0.317418 0.999197 0.398605 Mg\n0.353163 0.004397 0.004183 Mg\n0.677848 0.298057 0.309565 Mg\n0.007117 0.603337 0.676909 Mg\n0.603337 0.007117 0.676909 Mg\n0.298057 0.677848 0.309565 Mg\n0.714353 0.408304 0.596206 Mg\n0.999197 0.317418 0.398605 Mg\n0.408305 0.714353 0.596206 Mg\n0.334828 0.582253 0.017198 Mg\n0.610359 0.610359 0.328514 Mg\n0.011099 0.011098 0.650445 Mg\n0.695067 0.695066 0.702376 Mg\n0.004397 0.353163 0.004183 Mg\n0.371146 0.184169 0.632734 Al\n0.002299 0.813153 0.361451 Al\n0.007996 0.633461 0.179058 Al\n0.201195 0.820652 0.811634 Al\n0.820652 0.201195 0.811634 Al\n0.651544 0.836241 0.978114 Al\n0.813153 0.002299 0.361451 Al\n0.184169 0.371146 0.632734 Al\n0.364070 0.364070 0.826752 Al\n0.183902 0.183901 0.191055 Al\n0.836241 0.651544 0.978114 Al\n0.633461 0.007996 0.179058 Al\n0.317565 0.317564 0.360648 Pt\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Pt"
],
"chemical_system": "Al-Mg-Pt",
"density": 2.658439291973794,
"density_atomic": 0.051146155645403375,
"volume": 567.0025368291057,
"volume_molar": 11.774376165730892,
"formula_full": "Mg16 Al12 Pt1",
"formula_reduced": "Mg16Al12Pt",
"formula_anonymous": "AB12C16",
"energy_above_hull": 0.4058041310344829,
"spacegroup": 8
}
]
}