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{
"id": "jvasp-28462",
"created_at": "2022-09-04T14:36:41.242456Z",
"updated_at": "2022-09-04T14:36:41.242483Z",
"structure_string": "Te4 Mo1 W2 Se2\n1.0\n3.488119 0.000000 0.000000\n-1.744060 3.020694 0.000000\n0.000000 -0.000000 21.517993\nTe Mo W Se\n4 1 2 2\ndirect\n0.667176 0.334350 -0.055725 Te\n0.667124 0.334245 0.577693 Te\n0.667124 0.334245 0.116272 Te\n0.667176 0.334350 0.749688 Te\n0.665682 0.331364 0.346982 Mo\n0.333812 0.667624 0.030258 W\n0.333812 0.667624 0.663706 W\n0.332348 0.664695 0.422380 Se\n0.332348 0.664695 0.271585 Se\n",
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{
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"structure_string": "Th2 Si3 Ru1\n1.0\n4.069811 -0.000584 -6.669920\n-0.314821 3.929327 -6.746293\n0.016123 0.000584 7.813509\nTh Si Ru\n2 3 1\ndirect\n0.748984 0.248985 0.500000 Th\n0.002539 0.002539 0.000000 Th\n0.584071 0.584072 0.000001 Si\n0.329892 0.829892 0.500001 Si\n0.418489 0.418489 0.000001 Si\n0.166024 0.666025 0.500000 Ru\n",
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{
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"created_at": "2022-09-04T14:38:51.325447Z",
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"structure_string": "B2 H1\n1.0\n2.947540 0.000000 0.000000\n-1.473770 2.552645 0.000000\n-0.000000 0.000000 2.595041\nB H\n2 1\ndirect\n0.333333 0.666665 0.000000 B\n0.666667 0.333333 0.000000 B\n0.000000 0.000000 0.000000 H\n",
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{
"id": "jvasp-41229",
"created_at": "2022-09-04T14:37:40.121955Z",
"updated_at": "2022-09-04T14:37:40.121979Z",
"structure_string": "Mn2 Al1 Cr1\n1.0\n0.000000 2.859448 2.859448\n2.859448 0.000000 2.859448\n2.859448 2.859448 0.000000\nMn Al Cr\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500001 0.500001 Mn\n0.250001 0.250001 0.250001 Al\n0.750001 0.750001 0.750001 Cr\n",
"nsites": 4,
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"elements": [
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"density": 6.70653284645097,
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"volume": 46.76022639318425,
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"formula_full": "Mn2 Al1 Cr1",
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{
"id": "jvasp-15854",
"created_at": "2022-09-04T14:37:53.853293Z",
"updated_at": "2022-09-04T14:37:53.853313Z",
"structure_string": "Al1 Co3 C1\n1.0\n3.727241 0.000000 -0.000000\n-0.000000 3.727241 0.000000\n0.000000 -0.000000 3.727241\nAl Co C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
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"elements": [
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"volume": 51.78004508488465,
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{
"id": "jvasp-1762",
"created_at": "2022-09-04T14:36:16.376186Z",
"updated_at": "2022-09-04T14:36:16.376207Z",
"structure_string": "Sr1 C1 N2\n1.0\n3.724712 0.021954 4.149025\n1.603913 3.361759 4.149025\n0.034573 0.021954 5.575543\nSr C N\n1 1 2\ndirect\n0.499999 0.499999 0.500000 Sr\n0.000000 0.000000 0.000000 C\n0.081018 0.081018 0.081018 N\n0.918981 0.918981 0.918982 N\n",
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{
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"created_at": "2022-09-04T14:37:02.578422Z",
"updated_at": "2022-09-04T14:37:02.578444Z",
"structure_string": "Th2 Ta4 O14\n1.0\n3.914224 0.000000 -0.000000\n-1.957113 7.707038 -0.803075\n-0.000000 -0.009665 8.425601\nTh Ta O\n2 4 14\ndirect\n0.313706 0.627410 0.333985 Th\n0.686294 0.372590 0.666016 Th\n0.071708 0.143418 0.365696 Ta\n0.928292 0.856582 0.634305 Ta\n0.109042 0.218083 0.980314 Ta\n0.890958 0.781917 0.019686 Ta\n0.831542 0.663085 0.806717 O\n0.168458 0.336916 0.193283 O\n0.802398 0.604800 0.166171 O\n0.197602 0.395201 0.833829 O\n0.987544 0.975088 0.858886 O\n0.585173 0.170347 0.389479 O\n0.414827 0.829654 0.610521 O\n0.392707 0.785413 0.065705 O\n0.607293 0.214588 0.934296 O\n0.057151 0.114302 0.608548 O\n0.942849 0.885699 0.391453 O\n0.012456 0.024913 0.141115 O\n0.195477 0.390955 0.497031 O\n0.804523 0.609046 0.502970 O\n",
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"elements": [
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"density_atomic": 0.07869512768212952,
"volume": 254.14534023993582,
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"formula_full": "Th2 Ta4 O14",
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"spacegroup": 12
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{
"id": "jvasp-13413",
"created_at": "2022-09-04T14:37:11.453397Z",
"updated_at": "2022-09-04T14:37:11.453421Z",
"structure_string": "Th2 Ta4 O14\n1.0\n3.914222 0.000000 0.000000\n-1.957112 7.707225 -0.802993\n0.000000 -0.009571 8.425641\nTh Ta O\n2 4 14\ndirect\n0.313703 0.627406 0.333985 Th\n0.686296 0.372593 0.666015 Th\n0.071708 0.143417 0.365694 Ta\n0.928292 0.856583 0.634306 Ta\n0.109041 0.218083 0.980317 Ta\n0.890958 0.781917 0.019683 Ta\n0.831545 0.663090 0.806719 O\n0.168455 0.336909 0.193281 O\n0.802398 0.604798 0.166173 O\n0.197602 0.395202 0.833827 O\n0.987543 0.975085 0.858888 O\n0.585170 0.170340 0.389483 O\n0.414829 0.829659 0.610517 O\n0.392704 0.785409 0.065706 O\n0.607295 0.214590 0.934294 O\n0.057152 0.114303 0.608545 O\n0.942848 0.885697 0.391456 O\n0.012457 0.024915 0.141112 O\n0.195476 0.390950 0.497029 O\n0.804524 0.609049 0.502971 O\n",
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{
"id": "jvasp-101367",
"created_at": "2022-09-04T14:37:46.921563Z",
"updated_at": "2022-09-04T14:37:46.921593Z",
"structure_string": "Sr4 C4 N8\n1.0\n3.949493 0.000000 0.000000\n0.000000 5.433069 0.000000\n0.000000 0.000000 12.451384\nSr C N\n4 4 8\ndirect\n0.250000 0.392061 0.631118 Sr\n0.749999 0.607939 0.368882 Sr\n0.749999 0.892062 0.868882 Sr\n0.250000 0.107939 0.131118 Sr\n0.749999 0.891081 0.622095 C\n0.250000 0.391081 0.877904 C\n0.749999 0.608919 0.122095 C\n0.250000 0.108919 0.377905 C\n0.250000 0.309653 0.424460 N\n0.250000 0.190347 0.924460 N\n0.749999 0.690347 0.575540 N\n0.749999 0.809653 0.075540 N\n0.250000 0.912032 0.327700 N\n0.749999 0.087968 0.672299 N\n0.749999 0.412032 0.172300 N\n0.250000 0.587968 0.827700 N\n",
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{
"id": "jvasp-10472",
"created_at": "2022-09-04T14:37:06.265243Z",
"updated_at": "2022-09-04T14:37:06.265270Z",
"structure_string": "Na2 Si4 N6\n1.0\n4.912568 -0.000000 0.000000\n-0.000000 4.783947 -2.730841\n0.000000 -0.004063 5.508504\nNa Si N\n2 4 6\ndirect\n0.485371 0.663156 0.663155 Na\n0.985371 0.336846 0.336845 Na\n0.011949 0.016159 0.675210 Si\n0.511949 0.983843 0.324790 Si\n0.511949 0.324791 0.983841 Si\n0.011949 0.675211 0.016159 Si\n0.967682 0.771040 0.771039 N\n0.467682 0.228961 0.228961 N\n0.360025 0.655888 0.092549 N\n0.360025 0.092549 0.655887 N\n0.860025 0.907452 0.344113 N\n0.860025 0.344113 0.907451 N\n",
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{
"id": "jvasp-98431",
"created_at": "2022-09-04T14:35:41.150969Z",
"updated_at": "2022-09-04T14:35:41.150983Z",
"structure_string": "Zn2 H24 C4 N12 Cl8\n1.0\n6.849101 -0.168503 -1.610811\n1.248682 12.220507 -0.770913\n-0.018250 0.065668 6.968172\nZn H C N Cl\n2 24 4 12 8\ndirect\n0.828641 0.775511 0.929695 Zn\n0.171359 0.224489 0.070306 Zn\n0.964702 0.188182 0.628798 H\n0.054627 0.118474 0.435736 H\n0.945372 0.881527 0.564264 H\n0.830419 0.042113 0.165629 H\n0.169580 0.957887 0.834371 H\n0.587654 0.038288 0.181653 H\n0.412345 0.961712 0.818347 H\n0.475676 0.124267 0.440319 H\n0.524324 0.875734 0.559682 H\n0.640059 0.180917 0.640112 H\n0.359940 0.819084 0.359888 H\n0.035298 0.811819 0.371202 H\n0.845443 0.335224 0.346016 H\n0.974230 0.485285 0.252289 H\n0.025769 0.514716 0.747711 H\n0.175010 0.392576 0.800009 H\n0.490628 0.611092 0.186217 H\n0.824989 0.607424 0.199991 H\n0.394681 0.496609 0.258752 H\n0.605318 0.503392 0.741248 H\n0.597059 0.340168 0.350286 H\n0.402940 0.659832 0.649714 H\n0.509371 0.388909 0.813784 H\n0.154557 0.664777 0.653985 H\n0.688173 0.480052 0.266968 C\n0.311827 0.519949 0.733033 C\n0.240499 0.882644 0.586595 C\n0.759501 0.117356 0.413405 C\n0.726287 0.057089 0.245507 N\n0.273712 0.942912 0.754493 N\n0.939586 0.147347 0.494950 N\n0.610803 0.150941 0.498005 N\n0.060413 0.852654 0.505051 N\n0.389197 0.849060 0.501995 N\n0.160927 0.473505 0.771855 N\n0.714976 0.379316 0.338135 N\n0.488880 0.466057 0.762765 N\n0.511119 0.533943 0.237236 N\n0.839072 0.526496 0.228146 N\n0.285024 0.620684 0.661865 N\n0.623996 0.781021 0.138941 Cl\n0.768014 0.652656 0.667646 Cl\n0.231985 0.347345 0.332354 Cl\n0.132562 0.719583 0.105820 Cl\n0.867438 0.280417 0.894180 Cl\n0.786249 0.948049 0.804259 Cl\n0.213750 0.051951 0.195742 Cl\n0.376004 0.218980 0.861060 Cl\n",
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{
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"updated_at": "2022-09-04T14:35:50.060720Z",
"structure_string": "Zr6 Ga2 Fe1\n1.0\n0.000000 0.000000 -3.359429\n-3.911308 -6.774583 0.000000\n-3.911166 6.774502 0.000000\nZr Ga Fe\n6 2 1\ndirect\n0.000000 0.248486 0.000000 Zr\n0.000000 0.751502 0.751520 Zr\n0.000000 0.999983 0.248481 Zr\n0.500000 0.596099 0.000000 Zr\n0.500000 0.403872 0.403885 Zr\n0.500000 -0.000013 0.596115 Zr\n0.000000 0.333315 0.666658 Ga\n0.000000 0.666656 0.333343 Ga\n0.500000 0.000003 0.000000 Fe\n",
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],
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"formula_full": "Zr6 Ga2 Fe1",
"formula_reduced": "Zr6Ga2Fe",
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]
}