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{
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{
"id": "jvasp-115731",
"created_at": "2022-09-04T14:38:45.802189Z",
"updated_at": "2022-09-04T14:38:45.802207Z",
"structure_string": "Rb1 Sn1 Br1\n1.0\n6.053799 -0.000000 0.000000\n-3.026900 5.242744 -0.000000\n-0.000000 -0.000000 3.508135\nRb Sn Br\n1 1 1\ndirect\n0.333333 0.666666 0.000000 Rb\n0.666666 0.333333 0.000000 Sn\n0.000000 0.000000 0.000000 Br\n",
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{
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"structure_string": "Pb1\n1.0\n3.246242 0.000000 -1.147720\n-1.623121 2.811328 -1.147720\n-0.000000 -0.000000 3.443159\nPb\n1\ndirect\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "jvasp-10480",
"created_at": "2022-09-04T14:37:10.310912Z",
"updated_at": "2022-09-04T14:37:10.310940Z",
"structure_string": "Rb6 Se6\n1.0\n4.647315 -8.049386 0.000000\n4.647315 8.049386 -0.000000\n0.000000 -0.000000 6.183558\nRb Se\n6 6\ndirect\n0.686755 0.000000 0.500000 Rb\n0.313246 0.313246 0.500000 Rb\n0.000000 0.686755 0.500000 Rb\n0.352293 0.000000 0.000000 Rb\n0.647708 0.647708 0.000000 Rb\n0.000000 0.352293 0.000000 Rb\n0.666668 0.333333 0.698608 Se\n0.666668 0.333333 0.301392 Se\n0.333333 0.666668 0.301392 Se\n0.333333 0.666668 0.698608 Se\n0.000000 0.000000 0.197033 Se\n0.000000 0.000000 0.802967 Se\n",
"nsites": 12,
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"volume": 462.6294747684092,
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"formula_full": "Rb6 Se6",
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{
"id": "jvasp-64131",
"created_at": "2022-09-04T14:35:46.832208Z",
"updated_at": "2022-09-04T14:35:46.832234Z",
"structure_string": "Ba4 Cu1 Se1\n1.0\n0.000000 4.921138 4.921138\n4.921138 0.000000 4.921138\n4.921138 4.921138 0.000000\nBa Cu Se\n4 1 1\ndirect\n0.121826 0.626058 0.626058 Ba\n0.626058 0.626058 0.626058 Ba\n0.626058 0.121826 0.626058 Ba\n0.626058 0.626058 0.121826 Ba\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
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],
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"density_atomic": 0.0251723999427502,
"volume": 238.3562955318464,
"volume_molar": 23.923586045415636,
"formula_full": "Ba4 Cu1 Se1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-30689",
"created_at": "2022-09-04T14:38:34.099282Z",
"updated_at": "2022-09-04T14:38:34.099299Z",
"structure_string": "Sb2 F10\n1.0\n3.643082 -0.000000 0.000000\n-1.821540 5.412439 -0.000000\n-0.000000 0.000000 8.441252\nSb F\n2 10\ndirect\n0.500000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.465788 0.931576 0.250000 F\n0.534212 0.068424 0.750000 F\n0.080169 0.160336 0.584119 F\n0.919831 0.839664 0.415881 F\n0.339385 0.678770 0.913503 F\n0.660615 0.321231 0.086497 F\n0.660615 0.321231 0.413503 F\n0.339385 0.678770 0.586496 F\n0.080169 0.160336 0.915880 F\n0.919831 0.839664 0.084119 F\n",
"nsites": 12,
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"density": 4.324873525049133,
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"volume": 166.44426166345258,
"volume_molar": 8.352923103596527,
"formula_full": "Sb2 F10",
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"spacegroup": 63
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{
"id": "jvasp-9913",
"created_at": "2022-09-04T14:38:30.088252Z",
"updated_at": "2022-09-04T14:38:30.088269Z",
"structure_string": "Sb2 F10\n1.0\n3.643200 -0.000000 0.000000\n-1.821599 5.412409 -0.000000\n0.000000 -0.000000 8.440956\nSb F\n2 10\ndirect\n0.500000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.465852 0.931704 0.250000 F\n0.534148 0.068296 0.750000 F\n0.080153 0.160305 0.584157 F\n0.919847 0.839696 0.415844 F\n0.339369 0.678738 0.913544 F\n0.660631 0.321262 0.086457 F\n0.660631 0.321262 0.413544 F\n0.339369 0.678738 0.586457 F\n0.080153 0.160305 0.915844 F\n0.919847 0.839696 0.084156 F\n",
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"density": 4.324909074241988,
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"volume": 166.44289355164818,
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"formula_full": "Sb2 F10",
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"spacegroup": 63
},
{
"id": "jvasp-3849",
"created_at": "2022-09-04T14:36:01.429161Z",
"updated_at": "2022-09-04T14:36:01.429186Z",
"structure_string": "Au4 I4\n1.0\n4.327095 0.000000 0.000000\n0.000000 4.327095 0.000000\n0.000000 0.000000 14.009626\nAu I\n4 4\ndirect\n0.750001 0.250000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n0.750001 0.750001 0.250000 Au\n0.250000 0.750001 0.750000 Au\n0.000000 0.500001 0.595538 I\n0.000000 0.500001 0.095538 I\n0.500001 0.000000 0.404462 I\n0.500001 0.000000 0.904462 I\n",
"nsites": 8,
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"elements": [
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"I"
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"density_atomic": 0.030497945587356155,
"volume": 262.3127507748142,
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"spacegroup": 138
},
{
"id": "jvasp-19614",
"created_at": "2022-09-04T14:38:20.174194Z",
"updated_at": "2022-09-04T14:38:20.174217Z",
"structure_string": "Pd2 F4\n1.0\n4.832760 -0.000000 0.000000\n-0.000000 4.832760 0.000000\n0.000000 0.000000 3.552767\nPd F\n2 4\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.695748 0.695748 0.000000 F\n0.195748 0.804252 0.500000 F\n0.304252 0.304252 0.000000 F\n0.804252 0.195748 0.500000 F\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.780157168265294,
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"volume": 82.97689558250511,
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"formula_full": "Pd2 F4",
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"formula_anonymous": "AB2",
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"spacegroup": 136
},
{
"id": "jvasp-99559",
"created_at": "2022-09-04T14:36:55.855550Z",
"updated_at": "2022-09-04T14:36:55.855572Z",
"structure_string": "Ba2 Hg2 Pb2\n1.0\n5.170268 0.045947 4.223760\n2.367287 4.596709 4.223760\n-0.025720 -0.015842 8.518529\nBa Hg Pb\n2 2 2\ndirect\n0.457849 0.457849 0.298783 Ba\n0.542152 0.542152 0.701216 Ba\n0.836886 0.836886 0.701546 Hg\n0.163115 0.163115 0.298454 Hg\n0.162090 0.162090 0.909761 Pb\n0.837910 0.837911 0.090239 Pb\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.953013411427753,
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"volume": 202.2085822439174,
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"formula_full": "Ba2 Hg2 Pb2",
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"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-110149",
"created_at": "2022-09-04T14:38:27.375279Z",
"updated_at": "2022-09-04T14:38:27.375304Z",
"structure_string": "Th1 Hg3\n1.0\n3.596207 -0.000000 0.000000\n-1.798104 3.114406 0.000000\n-0.000000 0.000000 9.698383\nTh Hg\n1 3\ndirect\n0.666668 0.333334 -0.000000 Th\n0.666668 0.333334 0.500000 Hg\n0.333335 0.666668 0.264047 Hg\n0.333335 0.666668 0.735952 Hg\n",
"nsites": 4,
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"volume": 108.62236150432734,
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},
{
"id": "jvasp-91962",
"created_at": "2022-09-04T14:36:18.015352Z",
"updated_at": "2022-09-04T14:36:18.015388Z",
"structure_string": "Rb1 Mg6 C1\n1.0\n8.656928 0.238333 0.000000\n-4.122061 7.139619 0.000000\n0.000000 0.000000 3.335551\nRb Mg C\n1 6 1\ndirect\n0.078515 0.289258 0.250000 Rb\n0.626035 0.373083 0.250000 Mg\n0.626035 0.752950 0.250000 Mg\n0.322104 0.070687 0.750000 Mg\n0.322104 0.751419 0.750000 Mg\n0.643433 0.071717 0.750000 Mg\n0.929607 0.714803 0.750000 Mg\n0.452167 0.976083 0.250000 C\n",
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},
{
"id": "jvasp-112496",
"created_at": "2022-09-04T14:38:41.851664Z",
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"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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}