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{
"id": "jvasp-119253",
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"structure_string": "Mn4 Sb4 O16\n1.0\n5.473548 -0.014633 -0.973343\n2.267153 6.962895 -2.954955\n0.067147 0.020088 7.896544\nMn Sb O\n4 4 16\ndirect\n0.500199 0.500025 0.999900 Mn\n0.749697 0.749975 0.500063 Mn\n0.999798 0.999971 0.000104 Mn\n0.250268 0.250014 0.499948 Mn\n0.437414 0.187516 0.124963 Sb\n0.687651 0.437468 0.624968 Sb\n0.937554 0.687475 0.125051 Sb\n0.187300 0.937524 0.625045 Sb\n0.489745 0.697938 0.604053 O\n0.240005 0.448014 0.104040 O\n0.009887 0.802069 0.396002 O\n0.760307 0.552042 0.895881 O\n0.510371 0.301997 0.395886 O\n0.259953 0.052026 0.896011 O\n0.447649 0.989258 0.520991 O\n0.927340 0.885509 0.729058 O\n0.947415 0.489762 0.520980 O\n0.697695 0.239282 0.020914 O\n0.739795 0.947946 0.104043 O\n0.677434 0.635397 0.228876 O\n0.427602 0.385479 0.728982 O\n0.177506 0.135572 0.229137 O\n0.197385 0.739734 0.021042 O\n-0.009974 0.198023 0.604057 O\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.836979 -0.068999 0.030396\n0.122801 5.591196 1.297972\n-0.135991 -0.126406 12.433062\nLi Mn Co O\n7 2 3 12\ndirect\n0.000033 0.517944 0.979192 Li\n0.500088 0.345982 0.827416 Li\n0.499829 0.669735 0.162626 Li\n-0.000074 0.832856 0.334881 Li\n0.500065 0.991514 0.509324 Li\n0.000200 0.145049 0.682643 Li\n0.500054 0.825204 0.829516 Li\n-0.000016 0.001249 0.993164 Mn\n0.999946 0.332667 0.334861 Mn\n0.500005 0.499348 0.500633 Co\n0.499950 0.166443 0.167800 Co\n0.000034 0.668625 0.669767 Co\n0.000032 0.270767 0.492181 O\n0.499933 0.228708 0.010613 O\n0.000013 0.082970 0.847719 O\n0.999903 0.393005 0.176100 O\n0.499905 0.563966 0.337068 O\n-0.000028 0.721027 0.505760 O\n0.499996 0.892767 0.665891 O\n0.500022 0.774755 0.002536 O\n0.000064 0.587263 0.821483 O\n-0.000006 0.943677 0.162730 O\n0.499989 0.101934 0.329843 O\n0.500064 0.442545 0.656252 O\n",
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{
"id": "jvasp-56669",
"created_at": "2022-09-04T14:38:30.742384Z",
"updated_at": "2022-09-04T14:38:30.742415Z",
"structure_string": "Mn4 As4 O16\n1.0\n0.000000 4.829567 0.032278\n9.057782 0.000000 0.000000\n0.000000 -4.349379 -6.695700\nMn As O\n4 4 16\ndirect\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.815092 0.680798 0.780258 As\n0.815092 0.819201 0.280258 As\n0.184908 0.319201 0.219742 As\n0.184908 0.180799 0.719742 As\n0.478425 0.621422 0.783842 O\n0.177833 0.622570 0.991726 O\n0.521575 0.121422 0.716158 O\n0.747665 0.622242 0.556648 O\n0.822167 0.377430 0.008273 O\n0.252335 0.122242 0.943352 O\n0.863177 0.871860 0.771104 O\n0.521575 0.378577 0.216158 O\n0.136823 0.371860 0.728896 O\n0.478425 0.878577 0.283842 O\n0.863177 0.628140 0.271104 O\n0.252335 0.377758 0.443352 O\n0.822167 0.122570 0.508273 O\n0.747665 0.877758 0.056648 O\n0.136823 0.128140 0.228896 O\n0.177833 0.877429 0.491727 O\n",
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"density": 4.41524318824605,
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{
"id": "jvasp-34072",
"created_at": "2022-09-04T14:38:35.696197Z",
"updated_at": "2022-09-04T14:38:35.696215Z",
"structure_string": "Te10 Mo8 S6\n1.0\n3.064632 -6.100563 0.046254\n-5.275587 -2.642209 0.062142\n1.965108 3.004454 -14.084240\nTe Mo S\n10 8 6\ndirect\n0.615563 0.531396 0.389992 Te\n0.392784 0.473929 0.612605 Te\n0.783006 0.881911 0.117601 Te\n0.132853 0.969936 0.619749 Te\n0.212713 0.114691 0.878820 Te\n0.864131 0.031103 0.382099 Te\n0.292095 0.882930 0.118001 Te\n0.711034 0.120547 0.887342 Te\n0.357673 0.026710 0.382349 Te\n0.037415 0.379640 0.112541 Te\n0.434193 0.213535 0.747650 Mo\n0.823759 0.297822 0.249711 Mo\n0.683168 0.710423 0.750358 Mo\n0.325831 0.298052 0.250917 Mo\n0.168084 0.694146 0.749698 Mo\n0.073741 0.780781 0.249229 Mo\n0.916102 0.225776 0.750830 Mo\n0.575093 0.779902 0.251582 Mo\n0.102812 0.512045 0.352818 S\n0.891130 0.485220 0.641225 S\n0.545513 0.398482 0.147373 S\n0.651045 0.986239 0.646229 S\n0.455981 0.599717 0.851429 S\n0.954281 0.605072 0.859856 S\n",
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{
"id": "jvasp-112537",
"created_at": "2022-09-04T14:38:40.627369Z",
"updated_at": "2022-09-04T14:38:40.627384Z",
"structure_string": "Cu4 Ni4 Sb4 S12\n1.0\n4.865227 0.000000 0.000000\n0.000000 7.490678 0.000000\n0.000000 0.000000 12.392772\nCu Ni Sb S\n4 4 4 12\ndirect\n0.520523 0.618034 0.939801 Cu\n0.020523 0.881966 0.060199 Cu\n0.479477 0.118034 0.560199 Cu\n0.979478 0.381966 0.439801 Cu\n0.989872 0.868742 0.747850 Ni\n0.489872 0.631259 0.252150 Ni\n0.010129 0.368741 0.752150 Ni\n0.510129 0.131259 0.247850 Ni\n0.431114 0.127706 0.864542 Sb\n0.931115 0.372294 0.135457 Sb\n0.568886 0.627706 0.635457 Sb\n0.068886 0.872294 0.364542 Sb\n0.782007 0.370186 0.910192 S\n0.770657 0.870167 0.905881 S\n0.270657 0.629833 0.094119 S\n0.229343 0.370167 0.594119 S\n0.729344 0.129833 0.405881 S\n0.221619 0.622053 0.796112 S\n0.721619 0.877947 0.203888 S\n0.778382 0.122053 0.703888 S\n0.278381 0.377947 0.296112 S\n0.217994 0.870186 0.589807 S\n0.717994 0.629814 0.410192 S\n0.282006 0.129814 0.089807 S\n",
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{
"id": "jvasp-51636",
"created_at": "2022-09-04T14:38:35.598311Z",
"updated_at": "2022-09-04T14:38:35.598337Z",
"structure_string": "Nd6 Cu2 Si2 Se14\n1.0\n5.303187 -9.185390 0.000000\n5.303188 9.185390 0.000000\n0.000000 0.000000 6.068425\nNd Cu Si Se\n6 2 2 14\ndirect\n0.643884 0.772383 0.249084 Nd\n0.128500 0.356116 0.249084 Nd\n0.227617 0.871500 0.249084 Nd\n0.772383 0.128500 0.749084 Nd\n0.356116 0.227617 0.749084 Nd\n0.871500 0.643884 0.749084 Nd\n0.000000 0.000000 0.721320 Cu\n0.000000 0.000000 0.221321 Cu\n0.333333 0.666667 0.835273 Si\n0.666667 0.333333 0.335273 Si\n0.895581 0.417634 0.484295 Se\n0.257306 0.164491 0.232662 Se\n0.522052 0.104419 0.484295 Se\n0.092815 0.257306 0.732661 Se\n0.907185 0.742694 0.232662 Se\n0.666667 0.333333 0.961683 Se\n0.742694 0.835510 0.732661 Se\n0.582367 0.477949 0.484295 Se\n0.104419 0.582367 0.984294 Se\n0.164491 0.907185 0.732661 Se\n0.477949 0.895581 0.984294 Se\n0.333333 0.666667 0.461684 Se\n0.417634 0.522052 0.984294 Se\n0.835509 0.092815 0.232662 Se\n",
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{
"id": "jvasp-112715",
"created_at": "2022-09-04T14:38:41.866730Z",
"updated_at": "2022-09-04T14:38:41.866759Z",
"structure_string": "Yb4 Sb4 O16\n1.0\n5.252073 -0.000000 0.000000\n0.000000 7.470918 1.055930\n-0.000000 -0.031949 7.785323\nYb Sb O\n4 4 16\ndirect\n0.721764 0.608080 0.642444 Yb\n0.278235 0.391920 0.357555 Yb\n0.778235 0.108080 0.642444 Yb\n0.221765 0.891920 0.357555 Yb\n0.775427 0.193647 0.156606 Sb\n0.224572 0.806353 0.843394 Sb\n0.275428 0.306353 0.843394 Sb\n0.724572 0.693647 0.156606 Sb\n0.504081 0.122260 0.330503 O\n0.495918 0.877740 0.669496 O\n0.527774 0.668973 0.379870 O\n0.472226 0.331027 0.620129 O\n0.027774 0.831027 0.620129 O\n0.972225 0.168973 0.379870 O\n0.394144 0.810498 0.071675 O\n0.615816 0.438125 0.160086 O\n0.884183 0.938126 0.160086 O\n0.115817 0.061875 0.839914 O\n0.004082 0.377740 0.669496 O\n0.384183 0.561875 0.839914 O\n0.105855 0.310498 0.071675 O\n0.894144 0.689503 0.928324 O\n0.605855 0.189502 0.928324 O\n-0.004082 0.622260 0.330503 O\n",
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{
"id": "jvasp-112574",
"created_at": "2022-09-04T14:38:41.547522Z",
"updated_at": "2022-09-04T14:38:41.547574Z",
"structure_string": "Sm4 Be4 Si2 O14\n1.0\n7.428340 -0.000000 0.000000\n0.000000 7.428340 0.000000\n-0.000000 -0.000000 4.841892\nSm Be Si O\n4 4 2 14\ndirect\n0.159829 0.340171 0.506047 Sm\n0.840171 0.659829 0.506047 Sm\n0.659829 0.159829 0.493952 Sm\n0.340171 0.840171 0.493952 Sm\n0.635931 0.864069 0.961951 Be\n0.364069 0.135931 0.961951 Be\n0.135931 0.635931 0.038049 Be\n0.864069 0.364069 0.038049 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 -0.000000 Si\n0.578257 0.664061 0.805024 O\n0.835939 0.921743 0.805024 O\n0.421743 0.335939 0.805024 O\n0.164061 0.078257 0.805024 O\n0.921743 0.164061 0.194976 O\n0.078257 0.835939 0.194976 O\n0.500000 0.000000 0.826567 O\n0.141135 0.641135 0.710781 O\n0.358865 0.141135 0.289218 O\n0.641135 0.858865 0.289218 O\n0.335939 0.578257 0.194976 O\n-0.000000 0.500000 0.173433 O\n0.858865 0.358865 0.710781 O\n0.664061 0.421743 0.194976 O\n",
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{
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"created_at": "2022-09-04T14:38:34.993630Z",
"updated_at": "2022-09-04T14:38:34.993653Z",
"structure_string": "Hf8 Sb16\n1.0\n3.908643 0.000000 0.000000\n0.000000 9.976902 0.000000\n0.000000 0.000000 15.152379\nHf Sb\n8 16\ndirect\n0.500000 0.522023 0.252300 Hf\n0.500000 0.477977 0.747700 Hf\n0.000000 0.022023 0.247700 Hf\n0.000000 0.977977 0.752300 Hf\n0.000000 0.833577 0.493792 Hf\n0.000000 0.166422 0.506208 Hf\n0.500000 0.333577 0.006208 Hf\n0.500000 0.666422 0.993792 Hf\n0.000000 0.341252 0.345474 Sb\n0.000000 0.658747 0.654526 Sb\n0.500000 0.619552 0.443140 Sb\n0.500000 0.380447 0.556860 Sb\n0.000000 0.119552 0.056860 Sb\n0.000000 0.880447 0.943140 Sb\n0.500000 0.766924 0.801846 Sb\n0.500000 0.986780 0.605096 Sb\n0.000000 0.266924 0.698154 Sb\n0.000000 0.733076 0.301846 Sb\n0.500000 0.158747 0.845474 Sb\n0.500000 0.013220 0.394904 Sb\n0.000000 0.486780 0.894904 Sb\n0.000000 0.513220 0.105096 Sb\n0.500000 0.233076 0.198154 Sb\n0.500000 0.841252 0.154526 Sb\n",
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{
"id": "jvasp-112496",
"created_at": "2022-09-04T14:38:41.851664Z",
"updated_at": "2022-09-04T14:38:41.851698Z",
"structure_string": "Na4 Ti4 F16\n1.0\n5.374751 -0.000000 0.000000\n0.000000 7.519429 1.437541\n-0.000000 -0.054230 7.886615\nNa Ti F\n4 4 16\ndirect\n0.221830 0.378578 0.855002 Na\n0.721830 0.121422 0.144998 Na\n0.778170 0.621422 0.144997 Na\n0.278170 0.878579 0.855002 Na\n0.740015 0.195709 0.673231 Ti\n0.240015 0.304291 0.326768 Ti\n0.259985 0.804291 0.326768 Ti\n0.759985 0.695710 0.673231 Ti\n0.925698 0.207069 0.451367 F\n0.425698 0.292931 0.548632 F\n0.635690 0.944331 0.672809 F\n0.135690 0.555669 0.327190 F\n0.364310 0.055669 0.327190 F\n0.864310 0.444331 0.672809 F\n0.548943 0.186523 0.882642 F\n0.032597 0.115459 0.803443 F\n0.451057 0.813478 0.117357 F\n0.951057 0.686523 0.882642 F\n0.574301 0.707069 0.451367 F\n0.532597 0.384541 0.196556 F\n0.967403 0.884541 0.196556 F\n0.467403 0.615460 0.803443 F\n0.048943 0.313478 0.117357 F\n0.074302 0.792931 0.548632 F\n",
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{
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"created_at": "2022-09-04T14:38:48.220266Z",
"updated_at": "2022-09-04T14:38:48.220291Z",
"structure_string": "Li8 Lu8 Sn8\n1.0\n9.235095 0.000000 0.000000\n-4.617548 7.997826 0.000000\n-0.000000 0.000000 7.075681\nLi Lu Sn\n8 8 8\ndirect\n0.166810 0.333621 0.287909 Li\n0.166810 0.833190 0.287909 Li\n0.666378 0.833190 0.287909 Li\n0.833189 0.666379 0.787909 Li\n0.833189 0.166810 0.787909 Li\n0.333621 0.166810 0.787909 Li\n0.333333 0.666667 0.678001 Li\n0.666666 0.333333 0.178001 Li\n0.000000 0.000000 -0.000611 Lu\n0.000000 0.000000 0.499389 Lu\n0.022282 0.511141 0.993376 Lu\n0.488859 0.511141 0.993376 Lu\n0.488859 0.977718 0.993376 Lu\n0.977717 0.488859 0.493376 Lu\n0.511141 0.488859 0.493376 Lu\n0.511141 0.022282 0.493376 Lu\n0.166684 0.333369 0.730933 Sn\n0.166684 0.833316 0.730933 Sn\n0.666631 0.833316 0.730933 Sn\n0.833315 0.666631 0.230933 Sn\n0.833315 0.166684 0.230933 Sn\n0.333369 0.166684 0.230933 Sn\n0.333333 0.666667 0.256954 Sn\n0.666666 0.333333 0.756954 Sn\n",
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"chemical_system": "Li-Lu-Sn",
"density": 7.641392396320096,
"density_atomic": 0.04592293937382592,
"volume": 522.6146306671075,
"volume_molar": 13.113578621303061,
"formula_full": "Li8 Lu8 Sn8",
"formula_reduced": "LiLuSn",
"formula_anonymous": "ABC",
"energy_above_hull": 0.5065458166666666,
"spacegroup": 186
},
{
"id": "jvasp-20963",
"created_at": "2022-09-04T14:38:34.437353Z",
"updated_at": "2022-09-04T14:38:34.437372Z",
"structure_string": "Ni8 Mo12 N4\n1.0\n6.656191 0.000000 0.000000\n-0.000000 6.656191 -0.000000\n0.000000 0.000000 6.656191\nNi Mo N\n8 12 4\ndirect\n0.933714 0.566286 0.433714 Ni\n0.183714 0.816286 0.316286 Ni\n0.433714 0.933714 0.566286 Ni\n0.683714 0.683714 0.683714 Ni\n0.816286 0.316286 0.183714 Ni\n0.316286 0.183714 0.816286 Ni\n0.566286 0.433714 0.933714 Ni\n0.066286 0.066286 0.066286 Ni\n0.799028 0.950972 0.375000 Mo\n0.125000 0.200972 0.450972 Mo\n0.375000 0.799028 0.950972 Mo\n0.875000 0.700972 0.049028 Mo\n0.625000 0.299028 0.549028 Mo\n0.700972 0.049028 0.875000 Mo\n0.299028 0.549028 0.625000 Mo\n0.950972 0.375000 0.799028 Mo\n0.450972 0.125000 0.200972 Mo\n0.049028 0.875000 0.700972 Mo\n0.200972 0.450972 0.125000 Mo\n0.549028 0.625000 0.299028 Mo\n0.125000 0.625000 0.875000 N\n0.875000 0.125000 0.625000 N\n0.625000 0.875000 0.125000 N\n0.375000 0.375000 0.375000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ni",
"Mo",
"N"
],
"chemical_system": "Mo-N-Ni",
"density": 9.442065784422557,
"density_atomic": 0.0813830412025699,
"volume": 294.90173438298757,
"volume_molar": 7.399748978427011,
"formula_full": "Ni8 Mo12 N4",
"formula_reduced": "Ni2Mo3N",
"formula_anonymous": "AB2C3",
"energy_above_hull": 4.604309291666668,
"spacegroup": 213
}
]
}