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{
"id": "jvasp-91835",
"created_at": "2022-09-04T14:35:50.206690Z",
"updated_at": "2022-09-04T14:35:50.206717Z",
"structure_string": "Er2 Cd4 Cu2\n1.0\n4.594454 0.000000 0.000000\n-0.000000 5.789575 -2.439581\n0.000000 -0.017814 6.282550\nEr Cd Cu\n2 4 2\ndirect\n0.250000 0.859324 0.140677 Er\n0.749999 0.140677 0.859324 Er\n0.749999 0.194934 0.386231 Cd\n0.250000 0.805067 0.613770 Cd\n0.749999 0.613770 0.805067 Cd\n0.250000 0.386231 0.194934 Cd\n0.749999 0.679994 0.320007 Cu\n0.250000 0.320008 0.679994 Cu\n",
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{
"id": "jvasp-90059",
"created_at": "2022-09-04T14:36:01.252758Z",
"updated_at": "2022-09-04T14:36:01.252776Z",
"structure_string": "Yb3 Cd3 Sn3\n1.0\n0.000000 0.000000 -4.598236\n-3.824439 -6.624122 0.000000\n-3.824589 6.624209 0.000000\nYb Cd Sn\n3 3 3\ndirect\n0.500000 0.576105 0.000000 Yb\n0.500000 0.423875 0.423882 Yb\n0.500000 0.999993 0.576118 Yb\n0.000000 0.254758 0.000000 Cd\n0.000000 0.745218 0.745236 Cd\n0.000000 0.999983 0.254765 Cd\n0.000000 0.333324 0.666666 Sn\n0.000000 0.666659 0.333335 Sn\n0.500000 -0.000014 -0.000000 Sn\n",
"nsites": 9,
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"volume": 232.98538684030376,
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{
"id": "jvasp-99419",
"created_at": "2022-09-04T14:36:01.249604Z",
"updated_at": "2022-09-04T14:36:01.249631Z",
"structure_string": "Ca1 Pm1 Mg2\n1.0\n4.754363 -0.000000 2.744933\n1.584788 4.482457 2.744933\n-0.000000 -0.000000 5.489866\nCa Pm Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750001 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"density": 3.3167695341340577,
"density_atomic": 0.03418926604693014,
"volume": 116.99578442278846,
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"formula_full": "Ca1 Pm1 Mg2",
"formula_reduced": "CaPmMg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-65224",
"created_at": "2022-09-04T14:35:50.254503Z",
"updated_at": "2022-09-04T14:35:50.254535Z",
"structure_string": "Ca4 Be1 Zn1\n1.0\n0.000000 4.601113 4.601113\n4.601113 0.000000 4.601113\n4.601113 4.601113 -0.000000\nCa Be Zn\n4 1 1\ndirect\n0.124070 0.625310 0.625310 Ca\n0.625310 0.625310 0.625310 Ca\n0.625310 0.124070 0.625310 Ca\n0.625310 0.625310 0.124070 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Be-Ca-Zn",
"density": 2.000805579290526,
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"volume": 194.81334067278186,
"volume_molar": 19.553222657622094,
"formula_full": "Ca4 Be1 Zn1",
"formula_reduced": "Ca4BeZn",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-63504",
"created_at": "2022-09-04T14:35:57.852544Z",
"updated_at": "2022-09-04T14:35:57.852572Z",
"structure_string": "K1 Au1 F6\n1.0\n3.267770 -3.795391 -0.029738\n3.267775 3.795396 -0.029739\n-1.095692 -0.000001 4.887098\nK Au F\n1 1 6\ndirect\n0.500012 0.500000 0.500000 K\n0.000014 0.000002 0.000002 Au\n0.278607 0.927146 0.278596 F\n0.278608 0.278596 0.927146 F\n0.927157 0.278596 0.278595 F\n0.721415 0.721403 0.072854 F\n0.721416 0.072855 0.721403 F\n0.072866 0.721404 0.721404 F\n",
"nsites": 8,
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"elements": [
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"density": 4.8048860380282825,
"density_atomic": 0.06612829696829496,
"volume": 120.97695490079806,
"volume_molar": 9.106753139109722,
"formula_full": "K1 Au1 F6",
"formula_reduced": "KAuF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-1405",
"created_at": "2022-09-04T14:36:01.242232Z",
"updated_at": "2022-09-04T14:36:01.242243Z",
"structure_string": "Ca1 O1\n1.0\n2.945310 0.000000 1.700475\n0.981770 2.776865 1.700475\n0.000000 0.000000 3.400951\nCa O\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.499999 0.500002 O\n",
"nsites": 2,
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"elements": [
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"spacegroup": 225
},
{
"id": "jvasp-3633",
"created_at": "2022-09-04T14:35:54.411151Z",
"updated_at": "2022-09-04T14:35:54.411176Z",
"structure_string": "Pr2 Cl6\n1.0\n3.713237 -6.431517 0.000000\n3.713237 6.431517 0.000000\n0.000000 0.000000 4.318180\nPr Cl\n2 6\ndirect\n0.666667 0.333333 0.750000 Pr\n0.333333 0.666667 0.250000 Pr\n0.299628 0.914719 0.750000 Cl\n0.384909 0.299628 0.250000 Cl\n0.700373 0.085282 0.250000 Cl\n0.615092 0.700373 0.750000 Cl\n0.085282 0.384909 0.750000 Cl\n0.914719 0.615092 0.250000 Cl\n",
"nsites": 8,
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"volume": 206.25136357548905,
"volume_molar": 15.52593429241915,
"formula_full": "Pr2 Cl6",
"formula_reduced": "PrCl3",
"formula_anonymous": "AB3",
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"spacegroup": 176
},
{
"id": "jvasp-91278",
"created_at": "2022-09-04T14:35:49.941979Z",
"updated_at": "2022-09-04T14:35:49.941994Z",
"structure_string": "Mg1 Pb1 F6\n1.0\n4.638572 0.070780 3.203243\n1.718157 4.309211 3.203243\n0.102724 0.070780 5.636184\nMg Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Pb\n0.388870 0.095904 0.759042 F\n0.095904 0.759041 0.388870 F\n0.240958 0.611129 0.904095 F\n0.904095 0.240958 0.611129 F\n0.611129 0.904096 0.240958 F\n0.759042 0.388871 0.095904 F\n",
"nsites": 8,
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],
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"density": 5.219465028315315,
"density_atomic": 0.07278210096343773,
"volume": 109.917134763928,
"volume_molar": 8.274205718553299,
"formula_full": "Mg1 Pb1 F6",
"formula_reduced": "MgPbF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-65213",
"created_at": "2022-09-04T14:35:48.270517Z",
"updated_at": "2022-09-04T14:35:48.270548Z",
"structure_string": "Mg1 Be1 Cu4\n1.0\n-0.000000 3.417629 3.417629\n3.417629 0.000000 3.417629\n3.417629 3.417629 -0.000000\nMg Be Cu\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Be\n0.123864 0.625379 0.625379 Cu\n0.625379 0.625379 0.625379 Cu\n0.625379 0.123864 0.625379 Cu\n0.625379 0.625379 0.123864 Cu\n",
"nsites": 6,
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],
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"volume": 79.83709834301548,
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"formula_full": "Mg1 Be1 Cu4",
"formula_reduced": "MgBeCu4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-3774",
"created_at": "2022-09-04T14:35:54.951306Z",
"updated_at": "2022-09-04T14:35:54.951339Z",
"structure_string": "K2 Mg1 Cl4\n1.0\n4.704148 0.000000 -1.421800\n-0.429730 4.684479 -1.421800\n0.012473 0.013669 8.534207\nK Mg Cl\n2 1 4\ndirect\n0.642120 0.642120 0.284239 K\n0.357880 0.357880 0.715761 K\n0.000000 0.000000 0.000000 Mg\n0.838754 0.838755 0.677510 Cl\n0.161246 0.161246 0.322491 Cl\n0.000000 0.500000 0.000000 Cl\n0.500000 -0.000000 0.000000 Cl\n",
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"density_atomic": 0.0371852362927106,
"volume": 188.2467532248062,
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"formula_full": "K2 Mg1 Cl4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 139
},
{
"id": "jvasp-5173",
"created_at": "2022-09-04T14:35:49.916157Z",
"updated_at": "2022-09-04T14:35:49.916175Z",
"structure_string": "Pb1 I2\n1.0\n2.294241 -3.973743 0.000000\n2.294241 3.973743 0.000000\n0.000000 -0.000000 7.030431\nPb I\n1 2\ndirect\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.269404 I\n0.666667 0.333333 0.730596 I\n",
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"volume": 128.1889996599121,
"volume_molar": 25.732406661186097,
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},
{
"id": "jvasp-65112",
"created_at": "2022-09-04T14:36:01.224426Z",
"updated_at": "2022-09-04T14:36:01.224451Z",
"structure_string": "Mn1 Be1 Cd4\n1.0\n-0.000000 3.945930 3.945930\n3.945930 -0.000000 3.945930\n3.945930 3.945930 -0.000000\nMn Be Cd\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Be\n0.125334 0.624888 0.624888 Cd\n0.624888 0.624888 0.624888 Cd\n0.624888 0.125334 0.624888 Cd\n0.624888 0.624888 0.125334 Cd\n",
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"formula_full": "Mn1 Be1 Cd4",
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}
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