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{
"id": "jvasp-109430",
"created_at": "2022-09-04T14:38:16.114467Z",
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"structure_string": "Ti4 S6\n1.0\n5.867336 -0.002959 0.972796\n-3.172834 4.935460 0.972796\n-0.000810 -0.001482 6.028293\nTi S\n4 6\ndirect\n0.672791 0.327209 0.000001 Ti\n0.327210 0.672790 0.000001 Ti\n0.000000 0.000000 0.000000 Ti\n0.500001 0.500000 0.500000 Ti\n0.418062 0.081538 0.741558 S\n0.081539 0.418062 0.741558 S\n0.750740 0.750739 0.752042 S\n0.581939 0.918462 0.258442 S\n0.249261 0.249261 0.247959 S\n0.918463 0.581938 0.258442 S\n",
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{
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"created_at": "2022-09-04T14:38:15.085858Z",
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"structure_string": "Zr4 Al6\n1.0\n5.482302 -0.001411 -1.041969\n-3.015950 4.578174 -1.041969\n0.002028 0.003764 7.537868\nZr Al\n4 6\ndirect\n0.864767 0.730003 0.605585 Zr\n0.124419 0.259181 0.394414 Zr\n0.980004 0.614767 0.105585 Zr\n0.509181 0.874417 0.894414 Zr\n0.129228 0.129228 -0.000000 Al\n0.379227 0.879227 0.500000 Al\n0.456482 0.320020 0.769918 Al\n0.550103 0.686564 0.230082 Al\n0.570021 0.206482 0.269918 Al\n0.936565 0.300102 0.730082 Al\n",
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{
"id": "jvasp-27000",
"created_at": "2022-09-04T14:38:27.963435Z",
"updated_at": "2022-09-04T14:38:27.963467Z",
"structure_string": "In3 Pd2\n1.0\n2.306933 -3.995726 0.000000\n2.306933 3.995726 -0.000000\n-0.000000 -0.000000 5.600504\nIn Pd\n3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.333332 0.666666 0.644469 In\n0.666666 0.333332 0.355530 In\n0.333332 0.666666 0.149816 Pd\n0.666666 0.333332 0.850183 Pd\n",
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"spacegroup": 164
},
{
"id": "jvasp-21797",
"created_at": "2022-09-04T14:38:15.631801Z",
"updated_at": "2022-09-04T14:38:15.631823Z",
"structure_string": "Er6 Pd4\n1.0\n7.686309 0.000000 -0.000000\n-0.000000 7.686309 0.000000\n0.000000 -0.000000 3.885779\nEr Pd\n6 4\ndirect\n0.835552 0.664448 0.500000 Er\n0.335552 0.835552 0.500000 Er\n0.164448 0.335552 0.500000 Er\n0.664448 0.164448 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.134210 0.634210 0.000000 Pd\n0.634210 0.865790 0.000000 Pd\n0.365790 0.134210 0.000000 Pd\n0.865790 0.365790 0.000000 Pd\n",
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"formula_full": "Er6 Pd4",
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"spacegroup": 127
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{
"id": "jvasp-109828",
"created_at": "2022-09-04T14:38:27.084260Z",
"updated_at": "2022-09-04T14:38:27.084272Z",
"structure_string": "Ti4 O6\n1.0\n2.996645 -0.000000 0.000000\n0.000000 4.997986 1.005764\n-0.000000 -0.041493 7.319593\nTi O\n4 6\ndirect\n0.750001 0.837404 0.655208 Ti\n0.750001 0.735348 0.024406 Ti\n0.250000 0.264653 0.975593 Ti\n0.250000 0.162598 0.344791 Ti\n0.250000 0.937614 0.844279 O\n0.250000 0.785195 0.498343 O\n0.750001 0.482674 0.831269 O\n0.250000 0.517327 0.168729 O\n0.750001 0.214806 0.501656 O\n0.750001 0.062387 0.155720 O\n",
"nsites": 10,
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"elements": [
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"density": 4.349314006685907,
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"volume": 109.75198979032956,
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"formula_full": "Ti4 O6",
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{
"id": "jvasp-13048",
"created_at": "2022-09-04T14:38:14.531800Z",
"updated_at": "2022-09-04T14:38:14.531813Z",
"structure_string": "Tl4 Te6\n1.0\n6.608721 0.000000 0.000000\n-3.304361 6.421059 -1.928023\n0.000000 0.083078 8.064455\nTl Te\n4 6\ndirect\n0.545735 0.783365 0.552336 Tl\n0.762371 0.216635 0.947665 Tl\n0.454265 0.216635 0.447665 Tl\n0.237630 0.783365 0.052336 Tl\n0.324085 0.361641 0.078752 Te\n0.962445 0.638360 0.421249 Te\n0.675915 0.638360 0.921249 Te\n0.037555 0.361641 0.578752 Te\n0.860993 0.000000 0.250000 Te\n0.139007 0.000000 0.750000 Te\n",
"nsites": 10,
"nelements": 2,
"elements": [
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"chemical_system": "Te-Tl",
"density": 7.658190059075021,
"density_atomic": 0.029131281258279552,
"volume": 343.27360720386605,
"volume_molar": 20.672419817746317,
"formula_full": "Tl4 Te6",
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"formula_anonymous": "A2B3",
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"spacegroup": 15
},
{
"id": "jvasp-18087",
"created_at": "2022-09-04T14:38:15.282938Z",
"updated_at": "2022-09-04T14:38:15.282964Z",
"structure_string": "Pu2 O3\n1.0\n1.881041 -3.258058 -0.000000\n1.881041 3.258058 -0.000000\n-0.000000 -0.000000 5.939152\nPu O\n2 3\ndirect\n0.333333 0.666667 0.758081 Pu\n0.666667 0.333333 0.241919 Pu\n0.000000 0.000000 0.000000 O\n0.333333 0.666667 0.358214 O\n0.666667 0.333333 0.641786 O\n",
"nsites": 5,
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"elements": [
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"density": 12.226465301867655,
"density_atomic": 0.06868446113302963,
"volume": 72.79666925414011,
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"formula_full": "Pu2 O3",
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"spacegroup": 164
},
{
"id": "jvasp-8207",
"created_at": "2022-09-04T14:38:07.299357Z",
"updated_at": "2022-09-04T14:38:07.299368Z",
"structure_string": "Li3 Ga2\n1.0\n3.938970 -0.011806 3.410319\n1.551184 3.620698 3.410319\n-0.017959 -0.011806 5.210128\nLi Ga\n3 2\ndirect\n0.596337 0.596336 0.596338 Li\n0.403663 0.403662 0.403664 Li\n0.000000 0.000000 0.000000 Li\n0.202439 0.202439 0.202440 Ga\n0.797560 0.797559 0.797562 Ga\n",
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{
"id": "jvasp-112315",
"created_at": "2022-09-04T14:38:26.393410Z",
"updated_at": "2022-09-04T14:38:26.393436Z",
"structure_string": "Fe8 O12\n1.0\n5.003533 -0.000000 0.000000\n0.000000 5.101607 0.000000\n-0.000000 -0.000000 7.445311\nFe O\n8 12\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.998761 0.530799 0.750000 Fe\n0.498761 0.969202 0.250000 Fe\n0.001238 0.469202 0.250000 Fe\n0.501238 0.030799 0.750000 Fe\n0.132527 0.918860 0.750000 O\n0.632527 0.581141 0.250000 O\n0.330294 0.181569 0.430118 O\n0.830293 0.318431 0.930118 O\n0.669706 0.818432 0.569882 O\n0.669706 0.818432 0.930118 O\n0.330294 0.181569 0.069882 O\n0.830293 0.318431 0.569882 O\n0.367473 0.418859 0.750000 O\n0.169706 0.681569 0.430118 O\n0.169706 0.681569 0.069882 O\n0.867472 0.081141 0.250000 O\n",
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"formula_full": "Fe8 O12",
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},
{
"id": "jvasp-10204",
"created_at": "2022-09-04T14:38:15.130004Z",
"updated_at": "2022-09-04T14:38:15.130019Z",
"structure_string": "Mg6 P4\n1.0\n6.014290 0.000000 -0.000000\n-0.000000 6.014290 0.000000\n0.000000 -0.000000 6.014290\nMg P\n6 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.250000 0.250000 0.250000 P\n0.750000 0.250000 0.750000 P\n0.750000 0.750000 0.250000 P\n0.250000 0.750000 0.750000 P\n",
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{
"id": "jvasp-108699",
"created_at": "2022-09-04T14:38:20.420340Z",
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"structure_string": "K6 Bi4\n1.0\n6.627695 -0.009893 1.245215\n-0.517498 6.607468 1.245215\n-0.063639 -0.068715 9.313486\nK Bi\n6 4\ndirect\n0.652064 0.759797 0.513269 K\n0.347936 0.240204 0.486733 K\n0.240203 0.347937 0.986733 K\n0.759797 0.652064 0.013269 K\n0.847447 0.152554 0.750001 K\n0.152553 0.847447 0.250001 K\n0.325827 0.887866 0.847900 Bi\n0.674173 0.112136 0.152101 Bi\n0.112135 0.674174 0.652101 Bi\n0.887865 0.325828 0.347900 Bi\n",
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}