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{
"id": "jvasp-109439",
"created_at": "2022-09-04T14:37:26.930547Z",
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"structure_string": "K2 Na1 Sb1 I6\n1.0\n7.409204 -0.000000 4.277706\n2.469735 6.985465 4.277706\n-0.000000 -0.000000 8.555412\nK Na Sb I\n2 1 1 6\ndirect\n0.749999 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Sb\n0.751648 0.248352 0.248353 I\n0.248352 0.248352 0.751648 I\n0.248351 0.751648 0.751649 I\n0.248351 0.751648 0.248353 I\n0.751648 0.248352 0.751649 I\n0.751647 0.751648 0.248353 I\n",
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{
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"structure_string": "Mg2 Co2 F8\n1.0\n-4.946119 0.007105 -0.015754\n-0.007426 -4.946143 -0.021950\n2.459408 2.445451 5.449681\nMg Co F\n2 2 8\ndirect\n0.719294 0.717639 0.433597 Mg\n0.287155 0.285507 0.569330 Mg\n-0.031807 0.466539 0.931372 Co\n0.538271 0.036603 0.071526 Co\n0.636946 0.578693 0.658002 F\n0.826415 0.772267 0.167858 F\n0.346448 0.397280 0.167851 F\n0.426050 0.978737 0.344877 F\n0.026036 0.081001 0.657994 F\n0.232470 0.658408 0.835029 F\n0.607545 0.178345 0.835038 F\n0.923826 0.367815 0.344872 F\n",
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"volume": 132.8652037793078,
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"formula_full": "Mg2 Co2 F8",
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"formula_anonymous": "ABC4",
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{
"id": "jvasp-81398",
"created_at": "2022-09-04T14:37:19.280186Z",
"updated_at": "2022-09-04T14:37:19.280213Z",
"structure_string": "Mg1 Zr1 Cd2\n1.0\n-8.048741 -2.440460 -8.632198\n-4.877229 -0.867001 -1.108558\n-3.975661 1.683015 -2.670118\nMg Zr Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.000000 Zr\n0.755691 -0.008088 -0.008087 Cd\n0.244310 0.008087 0.008087 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.04546092033419246,
"volume": 87.98765996366082,
"volume_molar": 13.246851836104547,
"formula_full": "Mg1 Zr1 Cd2",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-82020",
"created_at": "2022-09-04T14:37:13.532014Z",
"updated_at": "2022-09-04T14:37:13.532041Z",
"structure_string": "K1 Ba1 Au2\n1.0\n-10.518711 -0.000000 -6.072980\n-7.448699 0.380112 0.755565\n-6.168324 4.001562 -1.462111\nK Ba Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 -0.000000 0.000000 Ba\n0.749422 -0.000000 0.000000 Au\n0.250578 -0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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"Au"
],
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"density": 4.633042036412186,
"density_atomic": 0.019567226109777066,
"volume": 204.42345673111726,
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"formula_full": "K1 Ba1 Au2",
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},
{
"id": "jvasp-81177",
"created_at": "2022-09-04T14:37:14.721369Z",
"updated_at": "2022-09-04T14:37:14.721395Z",
"structure_string": "Mg2 Cd1 Pb1\n1.0\n-10.429005 -0.000000 -6.021188\n-6.822812 0.262479 -0.224919\n-5.874339 2.945166 -1.867723\nMg Cd Pb\n2 1 1\ndirect\n0.755272 -0.000001 0.000000 Mg\n0.244728 -0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Cd\n0.500000 -0.000001 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.563049500172735,
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"formula_full": "Mg2 Cd1 Pb1",
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},
{
"id": "jvasp-105489",
"created_at": "2022-09-04T14:37:13.564523Z",
"updated_at": "2022-09-04T14:37:13.564545Z",
"structure_string": "Hg2 Te1 Se1\n1.0\n4.371359 0.003323 6.578300\n1.988854 3.892718 6.578300\n0.005425 0.003323 7.898277\nHg Te Se\n2 1 1\ndirect\n0.004755 0.004755 0.004755 Hg\n0.495569 0.495569 0.495571 Hg\n0.624058 0.624058 0.624060 Te\n0.125616 0.125616 0.125616 Se\n",
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"Se"
],
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"formula_full": "Hg2 Te1 Se1",
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},
{
"id": "jvasp-3981",
"created_at": "2022-09-04T14:37:13.584549Z",
"updated_at": "2022-09-04T14:37:13.584568Z",
"structure_string": "K4 Cd1 P2\n1.0\n5.644772 -0.000000 0.000000\n-2.822386 4.593072 -1.673278\n0.000000 0.034435 9.615825\nK Cd P\n4 1 2\ndirect\n0.392219 0.784439 0.676478 K\n0.207805 0.415611 0.123575 K\n0.792193 0.584388 0.876424 K\n0.607779 0.215559 0.323521 K\n-0.000000 -0.000000 0.500000 Cd\n0.910641 0.821285 0.232154 P\n0.089357 0.178713 0.767845 P\n",
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"elements": [
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],
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"volume": 249.6332447867394,
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"formula_full": "K4 Cd1 P2",
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"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-54992",
"created_at": "2022-09-04T14:37:09.641935Z",
"updated_at": "2022-09-04T14:37:09.641956Z",
"structure_string": "Yb2 Hg2 Pb2\n1.0\n2.573937 -4.458191 0.000000\n2.573937 4.458191 -0.000000\n-0.000000 0.000000 7.014535\nYb Hg Pb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.666667 0.333334 0.250000 Hg\n0.333334 0.666667 0.750000 Hg\n0.333334 0.666667 0.250000 Pb\n0.666667 0.333334 0.750000 Pb\n",
"nsites": 6,
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"Hg",
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],
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"formula_full": "Yb2 Hg2 Pb2",
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-79520",
"created_at": "2022-09-04T14:37:11.679667Z",
"updated_at": "2022-09-04T14:37:11.679685Z",
"structure_string": "Zn2 Bi2\n1.0\n-2.386598 -4.139657 0.000000\n-2.386598 4.139657 0.000000\n0.000000 0.000000 -6.182891\nZn Bi\n2 2\ndirect\n0.243026 0.756974 0.560023 Zn\n0.756974 0.243026 0.060023 Zn\n0.422255 0.577746 0.057977 Bi\n0.577746 0.422255 0.557977 Bi\n",
"nsites": 4,
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"elements": [
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"volume": 122.17018077344079,
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"formula_full": "Zn2 Bi2",
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},
{
"id": "jvasp-79879",
"created_at": "2022-09-04T14:37:14.691531Z",
"updated_at": "2022-09-04T14:37:14.691547Z",
"structure_string": "Li1 Sc1 Hg2\n1.0\n-0.000000 3.403462 3.403462\n3.403462 -0.000000 3.403462\n3.403462 3.403462 0.000000\nLi Sc Hg\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.749999 0.749999 Sc\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n",
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"formula_full": "Li1 Sc1 Hg2",
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},
{
"id": "jvasp-79033",
"created_at": "2022-09-04T14:37:11.721114Z",
"updated_at": "2022-09-04T14:37:11.721123Z",
"structure_string": "Hg3 Rh1\n1.0\n-2.068015 2.068015 4.634913\n2.068015 -2.068015 4.634913\n2.068015 2.068015 -4.634913\nHg Rh\n3 1\ndirect\n0.750002 0.250000 0.500001 Hg\n0.250000 0.750002 0.500001 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "jvasp-80202",
"created_at": "2022-09-04T14:37:15.933247Z",
"updated_at": "2022-09-04T14:37:15.933263Z",
"structure_string": "K2 Hg1 Se1\n1.0\n-9.382682 -2.591309 -9.648683\n-5.016922 -2.267782 -1.001709\n-3.400894 2.303035 -3.800751\nK Hg Se\n2 1 1\ndirect\n0.750020 0.000021 0.000021 K\n0.249980 -0.000021 -0.000021 K\n0.500000 0.000000 -0.000000 Hg\n0.000000 0.000000 0.000000 Se\n",
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}
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