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{
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"structure_string": "Tb10 Sb2 Au4\n1.0\n6.553416 -0.000000 -3.386787\n-1.750282 6.315360 -3.386787\n0.994105 1.307090 9.957397\nTb Sb Au\n10 2 4\ndirect\n0.996968 0.496967 0.667468 Tb\n0.003034 0.503033 0.332532 Tb\n0.503034 0.329498 0.332532 Tb\n0.829499 0.003033 0.332532 Tb\n0.496967 0.670502 0.667468 Tb\n0.670503 0.170502 0.667468 Tb\n0.170502 0.996967 0.667468 Tb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 -0.000000 Tb\n0.329499 0.829498 0.332532 Tb\n0.750001 0.750000 0.500000 Sb\n0.250001 0.250000 0.500000 Sb\n0.127847 0.627847 -0.000000 Au\n0.372153 0.127847 -0.000000 Au\n0.627848 0.872153 -0.000000 Au\n0.872154 0.372153 -0.000000 Au\n",
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{
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{
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"structure_string": "Fe4 H24 S4 O24\n1.0\n6.790771 0.000000 -1.705466\n0.000000 7.735725 0.000000\n0.080695 0.000000 8.928452\nFe H S O\n4 24 4 24\ndirect\n0.837618 0.363130 0.518097 Fe\n0.162381 0.863131 0.981903 Fe\n0.162381 0.636870 0.481903 Fe\n0.837619 0.136870 0.018097 Fe\n0.232840 0.511162 0.984057 H\n0.232840 0.988839 0.484057 H\n0.767159 0.488839 0.015942 H\n0.855038 0.087770 0.374468 H\n0.144961 0.587770 0.125531 H\n0.144961 0.912231 0.625531 H\n0.855038 0.412230 0.874468 H\n0.376668 0.814657 0.252696 H\n0.623331 0.314656 0.247303 H\n0.623331 0.185344 0.747303 H\n0.376668 0.685344 0.752696 H\n0.767159 0.011162 0.515942 H\n0.686138 0.512980 0.244681 H\n0.686138 0.987021 0.744680 H\n0.313861 0.487021 0.755319 H\n0.517856 0.061829 0.131227 H\n0.482144 0.561829 0.368773 H\n0.482143 0.938171 0.868773 H\n0.517856 0.438171 0.631226 H\n0.483957 0.226256 0.016030 H\n0.516043 0.726257 0.483970 H\n0.516043 0.773744 0.983969 H\n0.483956 0.273744 0.516030 H\n0.313861 0.012980 0.255319 H\n0.849189 0.795617 0.195294 S\n0.150811 0.295617 0.304706 S\n0.150810 0.204383 0.804706 S\n0.849189 0.704384 0.695293 S\n0.784518 0.384168 0.955361 O\n0.345575 0.920124 0.185921 O\n0.654425 0.420124 0.314078 O\n0.215481 0.884169 0.544638 O\n0.654424 0.079876 0.814078 O\n0.345575 0.579876 0.685921 O\n0.584717 0.164040 0.098009 O\n0.415282 0.664040 0.401990 O\n0.415282 0.835961 0.901990 O\n0.584717 0.335961 0.598009 O\n0.309846 0.165675 0.386687 O\n0.908383 0.885340 0.053297 O\n0.690153 0.834325 0.613312 O\n0.309846 0.334325 0.886687 O\n0.975805 0.179266 0.235259 O\n0.024195 0.679267 0.264740 O\n0.024194 0.820734 0.764740 O\n0.975805 0.320734 0.735259 O\n0.091617 0.385340 0.446702 O\n0.091617 0.114660 0.946702 O\n0.908382 0.614661 0.553297 O\n0.215482 0.615832 0.044638 O\n0.690153 0.665676 0.113312 O\n0.784518 0.115832 0.455362 O\n",
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{
"id": "jvasp-95707",
"created_at": "2022-09-04T14:36:05.660261Z",
"updated_at": "2022-09-04T14:36:05.660285Z",
"structure_string": "Ba6 Sc2 C2 O6 F14\n1.0\n5.967742 0.000000 0.000000\n0.000000 8.821309 -1.417709\n-0.000000 -0.040618 8.934413\nBa Sc C O F\n6 2 2 6 14\ndirect\n0.250000 0.844246 0.602393 Ba\n0.750000 0.602394 0.844246 Ba\n0.250000 0.397606 0.155754 Ba\n0.750000 0.094312 0.905688 Ba\n0.250000 0.905688 0.094312 Ba\n0.750000 0.155754 0.397606 Ba\n0.250000 0.268261 0.731739 Sc\n0.750000 0.731739 0.268261 Sc\n0.250000 0.461610 0.538389 C\n0.750000 0.538390 0.461610 C\n0.750000 0.493306 0.314351 O\n0.250000 0.314352 0.493306 O\n0.750000 0.444918 0.555081 O\n0.750000 0.685648 0.506693 O\n0.250000 0.555082 0.444918 O\n0.250000 0.506694 0.685648 O\n0.000000 0.160870 0.160870 F\n0.000000 0.839130 0.839130 F\n0.996948 0.884126 0.358371 F\n0.003052 0.115874 0.641629 F\n0.496948 0.358371 0.884126 F\n0.003052 0.358371 0.884126 F\n0.503052 0.641629 0.115874 F\n0.500000 0.839130 0.839130 F\n0.750000 0.885638 0.114362 F\n0.250000 0.114362 0.885637 F\n0.500000 0.160870 0.160870 F\n0.996948 0.641629 0.115874 F\n0.496948 0.115874 0.641629 F\n0.503052 0.884126 0.358371 F\n",
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{
"id": "jvasp-23379",
"created_at": "2022-09-04T14:37:32.830692Z",
"updated_at": "2022-09-04T14:37:32.830717Z",
"structure_string": "Th8 S12\n1.0\n3.937936 -0.000000 0.000000\n-0.000000 10.944467 0.000000\n0.000000 0.000000 10.902713\nTh S\n8 12\ndirect\n0.250000 0.315307 0.981979 Th\n0.250000 0.985685 0.803721 Th\n0.750001 0.485685 0.696279 Th\n0.250000 0.514315 0.303721 Th\n0.750001 0.815307 0.518020 Th\n0.250000 0.184693 0.481979 Th\n0.750001 0.014315 0.196279 Th\n0.750001 0.684693 0.018021 Th\n0.250000 0.555553 0.875844 S\n0.250000 0.295846 0.720039 S\n0.750001 0.377156 0.447286 S\n0.250000 0.204154 0.220039 S\n0.250000 0.622844 0.552713 S\n0.250000 0.877156 0.052714 S\n0.750001 0.795846 0.779961 S\n0.750001 0.122844 0.947286 S\n0.250000 0.944448 0.375844 S\n0.750001 0.055553 0.624155 S\n0.750001 0.704154 0.279961 S\n0.750001 0.444448 0.124155 S\n",
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{
"id": "jvasp-29423",
"created_at": "2022-09-04T14:38:10.620357Z",
"updated_at": "2022-09-04T14:38:10.620386Z",
"structure_string": "U2 Tl4 Te4 O16\n1.0\n7.012296 0.019719 -2.192897\n-2.595111 7.491403 -0.567705\n0.029388 0.008683 8.924982\nU Tl Te O\n2 4 4 16\ndirect\n0.107825 0.937727 0.714687 U\n0.892175 0.062272 0.285312 U\n0.034004 0.421374 0.683848 Tl\n0.293877 0.417348 0.084994 Tl\n0.706124 0.582652 0.915005 Tl\n0.965997 0.578626 0.316151 Tl\n0.339135 0.908892 0.135525 Te\n0.660866 0.091107 0.864474 Te\n0.406115 0.284954 0.487583 Te\n0.593886 0.715045 0.512416 Te\n0.838886 0.218137 0.067629 O\n0.995101 0.087160 0.804678 O\n0.172744 0.137839 0.549197 O\n0.689506 0.284289 0.751751 O\n0.816090 0.707418 0.692050 O\n0.310494 0.715710 0.248248 O\n0.161115 0.781862 0.932370 O\n0.418831 0.496344 0.614193 O\n0.004900 0.912839 0.195320 O\n0.183911 0.292581 0.307949 O\n0.227304 0.800043 0.622078 O\n0.772696 0.199956 0.377921 O\n0.410316 0.108137 0.886785 O\n0.589685 0.891863 0.113214 O\n0.581170 0.503655 0.385806 O\n0.827257 0.862160 0.450801 O\n",
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{
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"created_at": "2022-09-04T14:35:56.574714Z",
"updated_at": "2022-09-04T14:35:56.574726Z",
"structure_string": "Zr16 Fe8 H8 O4\n1.0\n6.170092 6.170092 0.000000\n-0.000000 6.170092 6.170092\n6.170092 -0.000000 6.170092\nZr Fe H O\n16 8 8 4\ndirect\n0.682683 0.067317 0.067317 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.317317 0.932682 0.317317 Zr\n0.932682 0.317317 0.932682 Zr\n0.932682 0.932682 0.317317 Zr\n0.317317 0.317317 0.932682 Zr\n0.317317 0.932682 0.932682 Zr\n0.682683 0.067317 0.682683 Zr\n0.067317 0.682683 0.067317 Zr\n0.682683 0.682683 0.067317 Zr\n0.067317 0.067317 0.682683 Zr\n0.067317 0.682683 0.682683 Zr\n0.932682 0.317317 0.317317 Zr\n0.298157 0.298157 0.605528 Fe\n0.298157 0.298157 0.298157 Fe\n0.605528 0.298157 0.298157 Fe\n0.298157 0.605528 0.298157 Fe\n0.701843 0.701843 0.394471 Fe\n0.394471 0.701843 0.701843 Fe\n0.701843 0.394471 0.701843 Fe\n0.701843 0.701843 0.701843 Fe\n0.782069 0.153793 0.782069 H\n0.782069 0.782069 0.153793 H\n0.153793 0.782069 0.782069 H\n0.782069 0.782069 0.782069 H\n0.217931 0.846207 0.217931 H\n0.217931 0.217931 0.846207 H\n0.846207 0.217931 0.217931 H\n0.217931 0.217931 0.217931 H\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "Na8 Si8 O20\n1.0\n4.851156 0.000000 0.000000\n0.000000 7.893372 -1.983907\n0.000000 0.009723 12.264646\nNa Si O\n8 8 20\ndirect\n0.778213 0.861197 0.526776 Na\n0.753261 0.379700 0.444258 Na\n0.253260 0.620300 0.055742 Na\n0.246740 0.620299 0.555742 Na\n0.746741 0.379700 0.944258 Na\n0.221787 0.138802 0.473224 Na\n0.721788 0.861198 0.026776 Na\n0.278213 0.138802 0.973224 Na\n0.201950 0.402311 0.776784 Si\n0.178708 0.026384 0.180860 Si\n0.678708 0.973615 0.319140 Si\n0.821293 0.973615 0.819140 Si\n0.321292 0.026384 0.680860 Si\n0.298050 0.402312 0.276783 Si\n0.798051 0.597688 0.223216 Si\n0.701951 0.597688 0.723216 Si\n0.652028 0.016869 0.712649 O\n0.152027 0.983130 0.787351 O\n0.258176 0.903744 0.561222 O\n0.629174 0.449451 0.267597 O\n0.758177 0.096255 0.938778 O\n0.741825 0.096256 0.438778 O\n0.241824 0.903744 0.061222 O\n0.267721 0.389422 0.902229 O\n0.767721 0.610577 0.597771 O\n0.732280 0.610577 0.097771 O\n0.847974 0.016869 0.212649 O\n0.232279 0.389422 0.402229 O\n0.755299 0.774452 0.821651 O\n0.744702 0.774452 0.321650 O\n0.244701 0.225547 0.178349 O\n0.870827 0.449451 0.767598 O\n0.370827 0.550548 0.732403 O\n0.129173 0.550548 0.232402 O\n0.255299 0.225547 0.678349 O\n0.347973 0.983131 0.287351 O\n",
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{
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"structure_string": "H16 Pd2 N4 Cl12\n1.0\n6.852939 0.000000 -0.011520\n0.000000 6.846831 0.000000\n-0.006057 0.000000 10.010517\nH Pd N Cl\n16 2 4 12\ndirect\n0.849205 0.522786 0.245341 H\n0.000000 0.000000 0.000000 H\n0.434272 0.056565 0.334174 H\n0.934273 0.443435 0.834174 H\n0.565727 0.943435 0.665826 H\n0.065728 0.556565 0.165826 H\n0.476654 0.849981 0.244379 H\n0.976654 0.650019 0.744379 H\n0.523345 0.150019 0.755621 H\n0.500000 0.500000 0.500000 H\n0.444067 0.067059 0.165112 H\n0.944066 0.432941 0.665112 H\n0.555933 0.932941 0.834889 H\n0.055933 0.567059 0.334889 H\n0.650795 0.022786 0.254659 H\n0.150794 0.477214 0.754659 H\n0.023346 0.349981 0.255621 Pd\n0.349205 0.977214 0.745341 Pd\n0.001278 0.500670 0.749604 N\n0.501279 -0.000670 0.249604 N\n-0.001279 0.499330 0.250397 N\n0.498721 0.000670 0.750397 N\n0.493219 0.495052 0.734723 Cl\n0.237007 0.719844 0.497531 Cl\n0.737007 0.780156 0.997531 Cl\n0.762993 0.280156 0.502469 Cl\n0.262993 0.219844 0.002469 Cl\n0.280407 0.236796 0.495138 Cl\n0.780407 0.263204 0.995138 Cl\n0.719592 0.763204 0.504863 Cl\n0.219592 0.736796 0.004862 Cl\n0.506781 0.504947 0.265278 Cl\n0.006780 0.995052 0.765278 Cl\n0.993219 0.004947 0.234723 Cl\n",
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{
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"created_at": "2022-09-04T14:38:52.440047Z",
"updated_at": "2022-09-04T14:38:52.440086Z",
"structure_string": "Tb10 Pb6\n1.0\n9.050583 0.000000 0.000000\n-4.525292 7.838035 0.000000\n0.000000 0.000000 6.620877\nTb Pb\n10 6\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.763083 0.763083 0.750000 Tb\n0.236917 -0.000000 0.750000 Tb\n-0.000000 0.236917 0.750000 Tb\n0.236917 0.236917 0.250000 Tb\n0.763083 -0.000000 0.250000 Tb\n-0.000000 0.763083 0.250000 Tb\n0.394270 0.394270 0.750000 Pb\n0.605730 -0.000000 0.750000 Pb\n-0.000000 0.605730 0.750000 Pb\n0.605730 0.605730 0.250000 Pb\n0.394270 -0.000000 0.250000 Pb\n-0.000000 0.394270 0.250000 Pb\n",
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"formula_full": "Tb10 Pb6",
"formula_reduced": "Tb5Pb3",
"formula_anonymous": "A3B5",
"energy_above_hull": 1.0798568075,
"spacegroup": 193
},
{
"id": "jvasp-109254",
"created_at": "2022-09-04T14:38:27.465840Z",
"updated_at": "2022-09-04T14:38:27.465864Z",
"structure_string": "K2 Rb1 Ta1 I6\n1.0\n7.555812 -0.000000 4.362350\n2.518604 7.123688 4.362350\n-0.000000 -0.000000 8.724700\nK Rb Ta I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ta\n0.771151 0.228847 0.228847 I\n0.228848 0.228848 0.771152 I\n0.228848 0.771152 0.771152 I\n0.228848 0.771153 0.228848 I\n0.771151 0.228848 0.771152 I\n0.771152 0.771152 0.228847 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "I-K-Rb-Ta",
"density": 3.91095700286832,
"density_atomic": 0.021294304682103856,
"volume": 469.6091348971912,
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"formula_full": "K2 Rb1 Ta1 I6",
"formula_reduced": "K2RbTaI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-109250",
"created_at": "2022-09-04T14:38:12.728108Z",
"updated_at": "2022-09-04T14:38:12.728124Z",
"structure_string": "Rb2 Tl1 In1 I6\n1.0\n7.555713 -0.000000 4.362293\n2.518571 7.123595 4.362293\n-0.000000 -0.000000 8.724586\nRb Tl In I\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.737776 0.262224 0.262224 I\n0.262224 0.262224 0.737776 I\n0.262224 0.737776 0.737776 I\n0.262224 0.737776 0.262224 I\n0.737776 0.262224 0.737776 I\n0.737776 0.737776 0.262224 I\n",
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],
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"formula_reduced": "Rb2TlInI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}