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{
"id": "jvasp-64862",
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"structure_string": "Ba4 Tl1 Zn1\n1.0\n0.000000 5.073173 5.073173\n5.073173 -0.000000 5.073173\n5.073173 5.073173 0.000000\nBa Tl Zn\n4 1 1\ndirect\n0.126026 0.624658 0.624658 Ba\n0.624658 0.624658 0.624658 Ba\n0.624658 0.126026 0.624658 Ba\n0.624658 0.624658 0.126026 Ba\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Zn\n",
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{
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"structure_string": "Sm6 Y2\n1.0\n3.617493 -6.265682 0.000000\n3.617493 6.265682 -0.000000\n0.000000 0.000000 5.760362\nSm Y\n6 2\ndirect\n0.833447 0.666894 0.750000 Sm\n0.833447 0.166552 0.750000 Sm\n0.333105 0.166552 0.750000 Sm\n0.166552 0.333105 0.250000 Sm\n0.166552 0.833447 0.250000 Sm\n0.666894 0.833447 0.250000 Sm\n0.666666 0.333333 0.250000 Y\n0.333333 0.666666 0.750000 Y\n",
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{
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"structure_string": "Zr8 N8 O4\n1.0\n5.562541 -0.037658 0.025577\n0.024312 3.159840 9.813306\n2.813884 -4.798473 0.025577\nZr N O\n8 8 4\ndirect\n0.414734 0.712971 0.145877 Zr\n0.323692 0.038507 0.381807 Zr\n0.168974 0.463014 0.666023 Zr\n0.046989 0.786988 0.868012 Zr\n0.906699 0.211494 0.137801 Zr\n0.563628 0.287477 0.859748 Zr\n0.677728 0.962524 0.648894 Zr\n0.817092 0.537031 0.372296 Zr\n0.881322 0.367864 0.944870 N\n0.833035 0.630386 0.746006 N\n0.587038 0.375714 0.545187 N\n0.672992 0.882138 0.250814 N\n0.080527 0.874287 0.537247 N\n0.623868 0.122445 0.042777 N\n0.134379 0.619615 0.036578 N\n0.329669 0.127556 0.753687 N\n0.379851 0.866138 0.931038 O\n0.185099 0.383863 0.254011 O\n0.440632 0.625001 0.434368 O\n0.932036 0.125001 0.442964 O\n",
"nsites": 20,
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"elements": [
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{
"id": "jvasp-9565",
"created_at": "2022-09-04T14:37:14.703263Z",
"updated_at": "2022-09-04T14:37:14.703292Z",
"structure_string": "Zn4 Sb4 O10\n1.0\n3.326077 0.003792 0.313476\n-0.005070 9.429310 -0.060379\n0.884001 0.054268 8.408409\nZn Sb O\n4 4 10\ndirect\n0.536326 0.035547 0.177695 Zn\n0.211895 -0.030055 0.827297 Zn\n0.463680 0.535545 0.322302 Zn\n0.788117 0.469950 0.672703 Zn\n-0.112419 0.840515 0.475604 Sb\n0.367284 0.208541 0.514154 Sb\n-0.367286 0.708540 0.985851 Sb\n0.112420 0.340514 0.024391 Sb\n0.448992 0.749340 0.352094 O\n0.025642 0.491657 0.198315 O\n0.550985 0.249338 0.147904 O\n0.206038 0.741548 0.839061 O\n0.351203 0.462255 0.546558 O\n0.326795 0.000657 0.595875 O\n-0.326790 0.500654 0.904127 O\n-0.351199 0.962250 -0.046559 O\n-0.025639 0.991662 0.301684 O\n0.793967 0.241548 0.660944 O\n",
"nsites": 18,
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{
"id": "jvasp-101964",
"created_at": "2022-09-04T14:36:58.793554Z",
"updated_at": "2022-09-04T14:36:58.793584Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.823671 -0.080745 0.006662\n-0.766658 4.230354 -0.835623\n-0.123010 -0.149879 16.232542\nCd H C O\n1 18 11 4\ndirect\n0.249253 0.301960 0.151192 Cd\n0.176756 0.927612 0.477423 H\n0.145911 0.329152 0.388105 H\n0.425430 0.783553 0.893245 H\n0.626900 0.657977 0.703146 H\n0.189321 0.662061 0.736234 H\n0.391258 0.508311 0.546105 H\n0.958340 0.523931 0.581000 H\n0.745945 0.950341 0.511917 H\n0.865460 0.771492 0.861886 H\n0.850876 0.292956 0.929772 H\n0.420284 0.311533 0.961512 H\n0.657099 0.213337 0.779413 H\n0.220233 0.217747 0.812013 H\n0.429697 0.084903 0.628342 H\n0.993342 0.090366 0.661408 H\n0.895545 0.755563 0.323865 H\n0.480482 0.786950 0.366528 H\n0.727429 0.378272 0.427229 H\n0.833937 0.667390 0.030679 C\n0.670952 0.461989 0.947937 C\n0.612638 0.622417 0.875174 C\n0.465884 0.372340 0.796471 C\n0.382868 0.505089 0.719946 C\n0.900989 0.202813 0.412000 C\n0.147694 0.362443 0.565442 C\n0.990552 0.092500 0.491868 C\n0.718561 0.924800 0.343191 C\n0.604321 0.015480 0.263749 C\n0.236251 0.242578 0.643814 C\n0.036377 0.935679 0.031475 O\n0.334040 0.844983 0.219332 O\n0.767599 0.272236 0.243193 O\n0.774581 0.548238 0.096623 O\n",
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"density_atomic": 0.13022759397165146,
"volume": 261.08138039777714,
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"formula_full": "Cd1 H18 C11 O4",
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"formula_anonymous": "AB4C11D18",
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{
"id": "jvasp-21731",
"created_at": "2022-09-04T14:37:30.108330Z",
"updated_at": "2022-09-04T14:37:30.108345Z",
"structure_string": "Na2 Nd4 Ru2 O12\n1.0\n0.000000 5.516573 -0.000391\n5.960547 0.000000 0.000000\n0.000000 -5.379559 -7.939391\nNa Nd Ru O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Na\n-0.000000 0.500000 0.500000 Na\n0.773853 0.425906 0.752736 Nd\n0.226146 0.925906 0.747264 Nd\n0.226146 0.574095 0.247264 Nd\n0.773853 0.074094 0.252736 Nd\n0.500000 0.500000 -0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.155432 0.826710 0.448722 O\n0.844567 0.326710 0.051277 O\n0.614603 0.453065 0.232203 O\n0.385396 0.953065 0.267797 O\n0.385396 0.546936 0.767797 O\n0.269315 0.218033 0.933716 O\n0.730684 0.781968 0.066284 O\n0.269315 0.281967 0.433716 O\n0.155432 0.673291 0.948722 O\n0.730684 0.718033 0.566284 O\n0.614603 0.046935 0.732203 O\n0.844567 0.173291 0.551277 O\n",
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"density": 6.469054693450219,
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"volume": 261.0739460526762,
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"formula_full": "Na2 Nd4 Ru2 O12",
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"spacegroup": 14
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{
"id": "jvasp-119256",
"created_at": "2022-09-04T14:38:50.167625Z",
"updated_at": "2022-09-04T14:38:50.167650Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n5.648495 0.022163 -0.040810\n-2.854672 4.719462 -1.668482\n0.071602 -0.025429 9.778982\nLi Mn Co O\n6 2 6 16\ndirect\n0.750014 0.499998 0.249990 Li\n0.250017 0.499992 0.750011 Li\n0.999899 0.500015 -0.000074 Li\n0.500096 0.499984 0.500061 Li\n0.000081 0.499999 0.499965 Li\n0.499900 0.500003 0.000056 Li\n0.999981 0.000017 0.000004 Mn\n0.500020 -0.000018 0.499994 Mn\n0.749995 -0.000006 0.249997 Co\n0.249997 -0.000005 0.249999 Co\n0.000009 -0.000012 0.499998 Co\n0.250006 0.000005 0.750002 Co\n0.750001 0.000004 0.750000 Co\n0.499993 0.000015 0.000002 Co\n0.856409 0.215994 0.119177 O\n0.356436 0.215968 0.619170 O\n0.143571 0.784040 0.880830 O\n0.643590 0.783999 0.380820 O\n0.640470 0.784037 0.880829 O\n0.140493 0.784013 0.380824 O\n0.394916 0.789812 0.128219 O\n0.888943 0.777864 0.127882 O\n0.605066 0.210200 0.871776 O\n0.105076 0.210178 0.371775 O\n0.611047 0.222121 0.372111 O\n0.111043 0.222150 0.872113 O\n0.388962 0.777862 0.627888 O\n0.859533 0.215969 0.619172 O\n0.894936 0.789807 0.628228 O\n0.359505 0.215981 0.119177 O\n",
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"formula_full": "Li6 Mn2 Co6 O16",
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{
"id": "jvasp-117253",
"created_at": "2022-09-04T14:38:46.964613Z",
"updated_at": "2022-09-04T14:38:46.964642Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n5.647581 0.047738 -0.080193\n-2.886770 4.710215 -1.638799\n0.140933 -0.045873 9.778324\nLi Mn Co O\n6 2 6 16\ndirect\n0.749933 0.500032 0.249993 Li\n0.249992 0.499970 0.750007 Li\n0.000039 0.500028 -0.000010 Li\n0.499993 0.499975 0.500050 Li\n-0.000004 0.500031 0.499988 Li\n0.500030 0.499975 -0.000029 Li\n0.000006 0.000018 0.000003 Mn\n0.499997 -0.000017 0.499996 Mn\n0.249995 -0.000008 0.749998 Co\n0.249997 0.000001 0.249999 Co\n-0.000002 -0.000012 0.499999 Co\n0.750004 0.000008 0.250000 Co\n0.750004 -0.000002 0.750000 Co\n0.500004 0.000015 0.000005 Co\n0.856382 0.215983 0.119184 O\n0.356381 0.215954 0.619183 O\n0.143621 0.784036 0.880819 O\n0.643616 0.784023 0.380813 O\n0.640517 0.784041 0.880824 O\n0.140521 0.784026 0.380807 O\n0.394961 0.789821 0.128207 O\n0.888985 0.777882 0.127873 O\n0.605053 0.210196 0.871785 O\n0.105041 0.210183 0.371795 O\n0.611008 0.222120 0.372127 O\n0.111022 0.222137 0.872120 O\n0.388982 0.777855 0.627877 O\n0.859481 0.215950 0.619178 O\n0.894948 0.789797 0.628212 O\n0.359480 0.215978 0.119192 O\n",
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{
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"created_at": "2022-09-04T14:38:52.008491Z",
"updated_at": "2022-09-04T14:38:52.008517Z",
"structure_string": "Ga1 Fe19 N5\n1.0\n3.745502 0.000000 0.000000\n0.000000 8.348369 0.000000\n-0.000000 -0.000000 8.348369\nGa Fe N\n1 19 5\ndirect\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.592976 0.801272 Fe\n-0.000000 0.198728 0.592976 Fe\n-0.000000 0.801272 0.407024 Fe\n-0.000000 0.407025 0.198728 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.612745 0.306311 Fe\n0.500000 0.199130 0.097722 Fe\n0.500000 0.387255 0.693689 Fe\n0.500000 0.902278 0.199130 Fe\n0.500000 0.800870 0.902278 Fe\n0.500000 0.097723 0.800870 Fe\n0.500000 0.693690 0.612745 Fe\n0.500000 0.306311 0.387255 Fe\n-0.000000 0.100300 0.292714 Fe\n-0.000000 0.707286 0.100300 Fe\n-0.000000 0.292714 0.899700 Fe\n-0.000000 0.899700 0.707286 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.700039 0.101419 N\n0.500000 0.500000 0.500000 N\n0.500000 0.898582 0.700038 N\n0.500000 0.299962 0.898582 N\n0.500000 0.101419 0.299962 N\n",
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"formula_full": "Ga1 Fe19 N5",
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{
"id": "jvasp-64752",
"created_at": "2022-09-04T14:36:04.597932Z",
"updated_at": "2022-09-04T14:36:04.597953Z",
"structure_string": "Ba4 Mo1 Br1\n1.0\n0.000000 5.072560 5.072560\n5.072560 0.000000 5.072560\n5.072560 5.072560 0.000000\nBa Mo Br\n4 1 1\ndirect\n0.123762 0.625413 0.625413 Ba\n0.625413 0.625413 0.625413 Ba\n0.625413 0.123762 0.625413 Ba\n0.625413 0.625413 0.123762 Ba\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 Br\n",
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{
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"created_at": "2022-09-04T14:38:45.246007Z",
"updated_at": "2022-09-04T14:38:45.246038Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.819669 0.064400 0.186068\n0.762545 4.297714 0.307606\n0.176794 0.019628 15.959239\nCd H C O\n1 18 11 4\ndirect\n0.121267 0.085517 0.853915 Cd\n0.715342 0.369603 0.482329 H\n0.507913 0.844469 0.564669 H\n0.648126 0.884868 0.130242 H\n-0.016344 0.898675 0.249246 H\n0.416396 0.877176 0.283955 H\n0.747502 0.890322 0.406166 H\n0.184509 0.860366 0.439142 H\n0.151355 0.341179 0.514965 H\n0.229038 0.878692 0.091322 H\n0.472665 0.369519 0.026937 H\n0.888590 0.355288 0.069093 H\n0.193259 0.388011 0.180239 H\n0.623994 0.373113 0.214674 H\n0.942013 0.393200 0.331250 H\n0.377826 0.364173 0.364272 H\n0.521062 0.298345 0.632489 H\n0.950454 0.285795 0.664513 H\n0.946979 0.825096 0.596108 H\n0.766567 0.687910 0.966566 C\n0.651770 0.517148 0.046035 C\n0.472293 0.727159 0.114998 C\n0.381107 0.536247 0.194759 C\n0.225816 0.732983 0.268425 C\n0.759777 0.682708 0.578035 C\n0.990439 0.720785 0.422896 C\n0.906648 0.510803 0.499396 C\n0.700552 0.448755 0.650760 C\n0.536331 0.571974 0.733386 C\n0.136173 0.534046 0.346742 C\n0.603779 0.965980 0.946079 O\n0.594868 0.387088 0.799611 O\n0.333637 0.839659 0.733817 O\n0.037422 0.562211 0.922152 O\n",
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"elements": [
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},
{
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"created_at": "2022-09-04T14:38:07.998127Z",
"updated_at": "2022-09-04T14:38:07.998142Z",
"structure_string": "Dy4 Ti4 O14\n1.0\n7.173586 0.000000 0.000000\n3.586792 6.212507 0.000000\n3.586792 2.070835 5.857208\nDy Ti O\n4 4 14\ndirect\n-0.000001 0.500001 0.500000 Dy\n0.500000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500001 0.500000 Dy\n-0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.330482 0.919518 0.919517 O\n0.669517 0.080483 0.080483 O\n0.919516 0.919517 0.330483 O\n0.624999 0.625001 0.625000 O\n0.330483 0.919517 0.330483 O\n0.330482 0.330484 0.919517 O\n0.080482 0.669518 0.669517 O\n0.375000 0.375000 0.375000 O\n0.080483 0.669517 0.080483 O\n0.080483 0.080484 0.669517 O\n0.669517 0.080484 0.669517 O\n0.919516 0.330484 0.919517 O\n0.669517 0.669517 0.080483 O\n0.919517 0.330484 0.330483 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Ti",
"O"
],
"chemical_system": "Dy-O-Ti",
"density": 6.777854430166733,
"density_atomic": 0.08428083577771533,
"volume": 261.0320578455513,
"volume_molar": 7.145326341901693,
"formula_full": "Dy4 Ti4 O14",
"formula_reduced": "Dy2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.6818967424242426,
"spacegroup": 227
}
]
}