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{
"id": "jvasp-123679",
"created_at": "2022-09-04T14:38:52.730505Z",
"updated_at": "2022-09-04T14:38:52.730531Z",
"structure_string": "Mg1 Se2\n1.0\n1.793342 -3.568046 -0.785312\n2.193349 3.798990 -0.000000\n-0.877633 0.506701 5.331486\nMg Se\n1 2\ndirect\n0.000000 0.333348 0.166667 Mg\n0.877341 0.771996 0.421616 Se\n0.122662 -0.105343 0.911719 Se\n",
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{
"id": "jvasp-120339",
"created_at": "2022-09-04T14:38:53.734270Z",
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"structure_string": "Mg1 Se2\n1.0\n4.164604 0.000000 0.009426\n0.000000 3.793853 0.000000\n-0.014372 0.000000 5.524954\nMg Se\n1 2\ndirect\n0.466672 0.000000 0.133322 Mg\n-0.033424 0.000000 -0.137479 Se\n-0.033248 0.000000 0.404157 Se\n",
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{
"id": "jvasp-7678",
"created_at": "2022-09-04T14:37:02.858941Z",
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"structure_string": "Mg1 Se1\n1.0\n3.354547 0.000000 1.936749\n1.118182 3.162697 1.936749\n0.000000 0.000000 3.873498\nMg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Se\n",
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"formula_full": "Mg1 Se1",
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"spacegroup": 225
},
{
"id": "jvasp-118729",
"created_at": "2022-09-04T14:38:28.491823Z",
"updated_at": "2022-09-04T14:38:28.491847Z",
"structure_string": "Mg3 Se1\n1.0\n3.574600 -0.654348 -0.471170\n-1.264844 -5.039177 -1.156263\n1.276608 -6.667753 -6.793557\nMg Se\n3 1\ndirect\n0.762237 0.056109 0.078467 Mg\n0.070544 0.307788 0.254530 Mg\n0.128884 0.058835 0.681569 Mg\n0.591358 0.349137 0.735026 Se\n",
"nsites": 4,
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"elements": [
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"density": 2.6716235103173815,
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"volume": 94.39742155507344,
"volume_molar": 14.211863999642759,
"formula_full": "Mg3 Se1",
"formula_reduced": "Mg3Se",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 5
},
{
"id": "jvasp-78422",
"created_at": "2022-09-04T14:36:31.585466Z",
"updated_at": "2022-09-04T14:36:31.585492Z",
"structure_string": "Mg1 Se1\n1.0\n-2.738975 -2.738975 0.000000\n-2.738975 0.000000 -2.738975\n0.000000 -2.738975 -2.738975\nMg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500001 0.500001 Se\n",
"nsites": 2,
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"elements": [
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"density": 4.172612420064132,
"density_atomic": 0.04866713666631322,
"volume": 41.09549353012122,
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"formula_full": "Mg1 Se1",
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"formula_anonymous": "AB",
"energy_above_hull": 0.00539,
"spacegroup": 225
},
{
"id": "jvasp-120337",
"created_at": "2022-09-04T14:38:48.019155Z",
"updated_at": "2022-09-04T14:38:48.019181Z",
"structure_string": "Mg2 Se1\n1.0\n3.857064 0.000000 0.000000\n0.000000 4.163190 0.000000\n0.000000 0.000000 6.312979\nMg Se\n2 1\ndirect\n-0.033325 0.000000 0.723997 Mg\n-0.033325 0.000000 0.276002 Mg\n0.466650 0.000000 0.000000 Se\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Mg-Se",
"density": 2.089682142697666,
"density_atomic": 0.029594011157794083,
"volume": 101.37186148927633,
"volume_molar": 20.34918729972151,
"formula_full": "Mg2 Se1",
"formula_reduced": "Mg2Se",
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"spacegroup": 47
},
{
"id": "jvasp-118728",
"created_at": "2022-09-04T14:38:47.341289Z",
"updated_at": "2022-09-04T14:38:47.341300Z",
"structure_string": "Mg1 Se3\n1.0\n7.478525 -0.593362 -0.763593\n0.654834 -3.715895 0.074036\n3.017493 -1.475076 -3.873639\nMg Se\n1 3\ndirect\n0.689102 0.419692 0.683258 Mg\n0.081682 0.110857 -0.083279 Se\n0.039535 0.859777 0.458201 Se\n0.565587 0.117532 0.410986 Se\n",
"nsites": 4,
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"elements": [
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"formula_full": "Mg1 Se3",
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"spacegroup": 8
},
{
"id": "jvasp-120338",
"created_at": "2022-09-04T14:38:48.060027Z",
"updated_at": "2022-09-04T14:38:48.060055Z",
"structure_string": "Mg1 Se2\n1.0\n6.905109 0.974998 0.542946\n-2.047179 -3.538861 0.157015\n-2.269070 -1.521114 -3.398516\nMg Se\n1 2\ndirect\n0.095380 0.082549 0.113397 Mg\n0.350963 0.956625 0.931666 Se\n0.839893 0.208587 0.295163 Se\n",
"nsites": 3,
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"elements": [
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"density": 4.040147410468912,
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"volume": 74.89621062516261,
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"formula_full": "Mg1 Se2",
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"spacegroup": 12
},
{
"id": "jvasp-120332",
"created_at": "2022-09-04T14:38:51.728542Z",
"updated_at": "2022-09-04T14:38:51.728558Z",
"structure_string": "Mg1 Se1\n1.0\n4.292006 -0.000000 0.000000\n-2.146003 3.716986 -0.000000\n0.000000 -0.000000 4.533157\nMg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666667 0.000000 Se\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Mg-Se",
"density": 2.37110202020479,
"density_atomic": 0.027655275508503687,
"volume": 72.31893239989681,
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"formula_full": "Mg1 Se1",
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"spacegroup": 187
},
{
"id": "jvasp-120334",
"created_at": "2022-09-04T14:38:51.739465Z",
"updated_at": "2022-09-04T14:38:51.739485Z",
"structure_string": "Mg2 Se1\n1.0\n3.701011 0.000000 -1.017491\n0.000000 4.139360 0.000000\n-1.855532 0.000000 7.041039\nMg Se\n2 1\ndirect\n-0.297366 0.000000 -0.143218 Mg\n0.230715 0.000000 0.409890 Mg\n0.466651 0.000000 0.133328 Se\n",
"nsites": 3,
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"formula_full": "Mg2 Se1",
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"formula_anonymous": "AB2",
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"spacegroup": 47
},
{
"id": "jvasp-35695",
"created_at": "2022-09-04T14:37:20.227500Z",
"updated_at": "2022-09-04T14:37:20.227519Z",
"structure_string": "Mg2 Se2\n1.0\n2.112101 -3.658266 0.000000\n2.112101 3.658266 -0.000000\n-0.000000 -0.000000 6.829477\nMg Se\n2 2\ndirect\n0.666667 0.333333 0.501635 Mg\n0.333333 0.666667 0.001634 Mg\n0.666667 0.333333 0.123366 Se\n0.333333 0.666667 0.623366 Se\n",
"nsites": 4,
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"formula_full": "Mg2 Se2",
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"spacegroup": 186
},
{
"id": "jvasp-1774",
"created_at": "2022-09-04T14:36:11.897341Z",
"updated_at": "2022-09-04T14:36:11.897370Z",
"structure_string": "Mg1 Se1\n1.0\n3.645987 0.000000 2.105011\n1.215329 3.437469 2.105011\n0.000000 0.000000 4.210023\nMg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.249999 Se\n",
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}