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{
"id": "jvasp-28601",
"created_at": "2022-09-04T14:37:43.242606Z",
"updated_at": "2022-09-04T14:37:43.242627Z",
"structure_string": "Mo4 Se6 S2\n1.0\n3.291637 0.000000 0.000000\n-1.645819 2.850633 -0.000158\n0.000000 -0.001926 34.317081\nMo Se S\n4 6 2\ndirect\n0.333325 0.666649 0.095124 Mo\n0.333338 0.666677 0.466917 Mo\n0.666644 0.333289 0.281086 Mo\n0.666690 0.333380 0.659790 Mo\n0.333392 0.666784 0.708868 Se\n0.666625 0.333248 0.046045 Se\n0.666639 0.333276 0.417799 Se\n0.666694 0.333386 0.144252 Se\n0.666706 0.333410 0.516048 Se\n0.333321 0.666643 0.610648 Se\n0.333355 0.666711 0.325839 S\n0.333267 0.666535 0.236330 S\n",
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{
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"structure_string": "Rb2 Li1 Y1 Br6\n1.0\n6.663139 0.000000 3.846965\n2.221046 6.282068 3.846965\n0.000000 0.000000 7.693930\nRb Li Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Y\n0.745849 0.254152 0.254151 Br\n0.254152 0.254152 0.745848 Br\n0.254152 0.745849 0.745847 Br\n0.254152 0.745849 0.254151 Br\n0.745849 0.254152 0.745847 Br\n0.745849 0.745849 0.254150 Br\n",
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{
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"updated_at": "2022-09-04T14:35:47.016876Z",
"structure_string": "Sr4 H16 N8\n1.0\n6.361483 0.000000 -4.406018\n0.000000 7.695736 0.000000\n-0.026043 0.000000 6.597189\nSr H N\n4 16 8\ndirect\n0.250307 0.378511 0.252716 Sr\n0.749692 0.878511 0.247283 Sr\n0.749693 0.621490 0.747283 Sr\n0.250307 0.121490 0.752716 Sr\n0.544844 0.402467 0.901842 H\n0.455156 0.902467 0.598158 H\n0.455156 0.597534 0.098158 H\n0.544844 0.097534 0.401841 H\n0.626721 0.262815 0.789780 H\n0.373279 0.762816 0.710220 H\n0.626721 0.237185 0.289779 H\n0.373279 0.737185 0.210220 H\n0.106487 0.821084 0.874423 H\n0.106487 0.678917 0.374423 H\n0.893513 0.178917 0.125577 H\n0.066090 0.469710 0.682152 H\n0.933910 0.969710 0.817848 H\n0.933910 0.530291 0.317847 H\n0.066090 0.030290 0.182152 H\n0.893513 0.321084 0.625577 H\n0.489452 0.854845 0.763882 N\n0.023562 0.113958 0.269141 N\n0.976437 0.613958 0.230859 N\n0.976438 0.886042 0.730859 N\n0.023563 0.386042 0.769141 N\n0.510548 0.145156 0.236118 N\n0.489451 0.645156 0.263882 N\n0.510549 0.354845 0.736118 N\n",
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{
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"created_at": "2022-09-04T14:37:43.918900Z",
"updated_at": "2022-09-04T14:37:43.918925Z",
"structure_string": "Te4 Mo3 W1 S4\n1.0\n3.366220 0.000000 0.000000\n-1.683110 2.915079 -0.006221\n0.000000 -0.076715 32.827622\nTe Mo W S\n4 3 1 4\ndirect\n0.664940 0.329879 0.013907 Te\n0.666485 0.332969 0.417641 Te\n0.668208 0.336413 0.129332 Te\n0.669171 0.338341 0.533129 Te\n0.333207 0.666415 0.071552 Mo\n0.334471 0.668940 0.475391 Mo\n0.666663 0.333324 0.274225 Mo\n0.665510 0.331021 0.681741 W\n0.334486 0.668973 0.320225 S\n0.333569 0.667139 0.728002 S\n0.332336 0.664673 0.228176 S\n0.330952 0.661907 0.635426 S\n",
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],
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{
"id": "jvasp-116679",
"created_at": "2022-09-04T14:38:52.483664Z",
"updated_at": "2022-09-04T14:38:52.483690Z",
"structure_string": "Mg3 Fe3 P4 O16\n1.0\n5.136158 -0.005393 0.010027\n-0.582794 7.592835 -0.063099\n0.000897 -0.083072 8.261855\nMg Fe P O\n3 3 4 16\ndirect\n-0.000743 0.500226 0.500024 Mg\n0.502367 0.998195 0.000195 Mg\n0.403346 0.891598 0.641289 Mg\n0.906652 0.394429 0.865752 Fe\n0.594355 0.114218 0.361615 Fe\n0.090352 0.607482 0.135159 Fe\n0.041506 0.189881 0.195956 P\n0.536555 0.693471 0.304931 P\n0.459964 0.307304 0.697279 P\n0.961238 0.808973 0.800746 P\n0.549315 0.249698 0.868288 O\n0.693823 0.887015 0.797961 O\n0.192628 0.388182 0.699990 O\n0.955253 0.252376 0.367646 O\n0.449370 0.752501 0.134021 O\n0.052470 0.744466 0.631339 O\n0.826157 0.051310 0.138259 O\n0.552996 0.853483 0.425157 O\n0.183752 0.944639 0.855569 O\n0.676632 0.442813 0.638908 O\n0.060128 0.349159 0.080099 O\n0.805644 0.614669 0.302034 O\n0.938610 0.652465 0.920111 O\n0.436007 0.143442 0.581807 O\n0.320767 0.555065 0.359620 O\n0.310880 0.112957 0.196235 O\n",
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],
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"density_atomic": 0.08070941062556898,
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"formula_full": "Mg3 Fe3 P4 O16",
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"spacegroup": 1
},
{
"id": "jvasp-86680",
"created_at": "2022-09-04T14:38:11.679824Z",
"updated_at": "2022-09-04T14:38:11.679838Z",
"structure_string": "Tb4 Ga12 Pt1\n1.0\n7.052091 0.000000 -2.493290\n-3.526045 6.107290 -2.493290\n-0.000000 -0.000000 7.479872\nTb Ga Pt\n4 12 1\ndirect\n0.500000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.500000 Tb\n-0.000000 0.500000 -0.000000 Tb\n0.702582 0.702582 -0.000000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n-0.000000 0.702582 0.702582 Ga\n0.297417 0.297418 -0.000000 Ga\n0.250000 0.500000 0.750000 Ga\n0.297418 0.000000 0.297418 Ga\n0.499999 0.750000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.702582 0.000000 0.702582 Ga\n-0.000000 0.297418 0.297418 Ga\n0.750000 0.250000 0.500000 Ga\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 17,
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"elements": [
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],
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"density": 8.59496812198707,
"density_atomic": 0.05277014711677914,
"volume": 322.15184017545727,
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{
"id": "jvasp-86080",
"created_at": "2022-09-04T14:36:02.412312Z",
"updated_at": "2022-09-04T14:36:02.412337Z",
"structure_string": "Tb4 Ga12 Pt1\n1.0\n7.052107 0.000000 -2.493296\n-3.526054 6.107304 -2.493296\n-0.000000 -0.000000 7.479889\nTb Ga Pt\n4 12 1\ndirect\n0.500000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 -0.000000 Tb\n0.702583 0.702582 -0.000001 Ga\n0.750000 0.500000 0.249999 Ga\n0.500000 0.250000 0.750000 Ga\n0.000000 0.702582 0.702582 Ga\n0.297417 0.297417 -0.000000 Ga\n0.250000 0.500000 0.750000 Ga\n0.297417 0.000000 0.297417 Ga\n0.500000 0.749999 0.249999 Ga\n0.250000 0.749999 0.499999 Ga\n0.702583 0.000000 0.702583 Ga\n0.000000 0.297417 0.297417 Ga\n0.750000 0.250000 0.500000 Ga\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 17,
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"elements": [
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{
"id": "jvasp-55245",
"created_at": "2022-09-04T14:38:13.713509Z",
"updated_at": "2022-09-04T14:38:13.713530Z",
"structure_string": "Nd4 Ta4 O16\n1.0\n0.000000 7.642263 -0.007688\n5.515210 0.000000 0.000000\n0.000000 -1.324997 -7.643158\nNd Ta O\n4 4 16\ndirect\n0.348209 0.223401 0.101346 Nd\n0.651791 0.723401 0.398655 Nd\n0.651791 0.776599 0.898655 Nd\n0.348208 0.276599 0.601346 Nd\n0.165418 0.730857 0.306122 Ta\n0.834581 0.230857 0.193878 Ta\n0.834581 0.269143 0.693879 Ta\n0.165418 0.769143 0.806122 Ta\n0.939826 0.907007 0.300565 O\n0.060174 0.407007 0.199436 O\n0.166202 0.647864 0.556819 O\n0.833797 0.147865 0.943182 O\n0.833798 0.352135 0.443182 O\n0.166202 0.852135 0.056818 O\n0.384238 0.513379 0.330539 O\n0.331560 0.991048 0.371090 O\n0.615761 0.486621 0.669461 O\n0.384238 0.986621 0.830540 O\n0.939825 0.592993 0.800565 O\n0.668439 0.491048 0.128910 O\n0.668439 0.008952 0.628911 O\n0.331560 0.508952 0.871090 O\n0.615762 0.013379 0.169461 O\n0.060174 0.092993 0.699436 O\n",
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{
"id": "jvasp-102417",
"created_at": "2022-09-04T14:36:41.588923Z",
"updated_at": "2022-09-04T14:36:41.588938Z",
"structure_string": "Rb2 Tl1 As1 Cl6\n1.0\n6.664411 -0.000000 3.847700\n2.221470 6.283267 3.847700\n-0.000000 -0.000000 7.695399\nRb Tl As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.769841 0.230159 0.230159 Cl\n0.230159 0.230159 0.769841 Cl\n0.230159 0.769841 0.769841 Cl\n0.230159 0.769841 0.230159 Cl\n0.769841 0.230159 0.769841 Cl\n0.769841 0.769841 0.230159 Cl\n",
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"volume": 322.2392440393319,
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{
"id": "jvasp-106898",
"created_at": "2022-09-04T14:36:51.876954Z",
"updated_at": "2022-09-04T14:36:51.876974Z",
"structure_string": "Na2 Ga1 Hg1 Br6\n1.0\n6.664411 -0.000000 3.847699\n2.221470 6.283267 3.847699\n-0.000000 -0.000000 7.695399\nNa Ga Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.761100 0.238900 0.238900 Br\n0.238900 0.238900 0.761100 Br\n0.238900 0.761101 0.761100 Br\n0.238900 0.761101 0.238900 Br\n0.761100 0.238900 0.761100 Br\n0.761100 0.761101 0.238900 Br\n",
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},
{
"id": "jvasp-44574",
"created_at": "2022-09-04T14:38:10.614672Z",
"updated_at": "2022-09-04T14:38:10.614693Z",
"structure_string": "Na4 Mn2 As2 C2 O14\n1.0\n0.000000 5.311906 -0.108412\n6.650796 0.000000 0.000000\n0.000000 -0.156654 -9.118072\nNa Mn As C O\n4 2 2 2 14\ndirect\n0.785039 0.498603 0.221187 Na\n0.785039 0.001398 0.221187 Na\n0.214962 0.501398 0.778812 Na\n0.214962 0.998603 0.778812 Na\n0.228661 0.250000 0.349218 Mn\n0.771340 0.750000 0.650782 Mn\n0.304932 0.750000 0.428082 As\n0.695069 0.250000 0.571918 As\n0.302543 0.250000 0.072254 C\n0.697459 0.750000 0.927746 C\n0.497523 0.750000 0.848154 O\n0.773898 0.044577 0.675853 O\n0.773898 0.455423 0.675853 O\n0.162326 0.750000 0.595585 O\n0.367489 0.250000 0.545784 O\n0.632513 0.750000 0.454215 O\n0.089114 0.250000 0.150364 O\n0.226103 0.544578 0.324146 O\n0.226103 0.955423 0.324146 O\n0.502478 0.250000 0.151845 O\n0.910887 0.750000 0.849635 O\n0.704212 0.750000 0.065387 O\n0.837676 0.250000 0.404415 O\n0.295789 0.250000 0.934613 O\n",
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{
"id": "jvasp-49376",
"created_at": "2022-09-04T14:37:03.693859Z",
"updated_at": "2022-09-04T14:37:03.693870Z",
"structure_string": "Sr6 Sm2 Rh2 O12\n1.0\n6.856208 -0.003463 -0.196881\n-0.202516 6.853218 -0.196881\n-0.003364 -0.003463 6.859034\nSr Sm Rh O\n6 2 2 12\ndirect\n0.750000 0.380067 0.119933 Sr\n0.119933 0.750000 0.380067 Sr\n0.380067 0.119933 0.750000 Sr\n0.880067 0.250001 0.619933 Sr\n0.250000 0.619934 0.880067 Sr\n0.619933 0.880068 0.250000 Sr\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750000 Sm\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500001 0.500000 Rh\n0.085570 0.291690 0.951015 O\n0.791690 0.585570 0.451015 O\n0.548985 0.208310 0.414430 O\n0.414430 0.548985 0.208310 O\n0.208310 0.414431 0.548985 O\n0.708311 0.048986 0.914430 O\n0.914430 0.708311 0.048985 O\n0.048985 0.914431 0.708310 O\n0.451015 0.791691 0.585570 O\n0.585570 0.451016 0.791690 O\n0.951015 0.085570 0.291690 O\n0.291690 0.951015 0.085570 O\n",
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}
]
}