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{
"id": "jvasp-8194",
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{
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"structure_string": "Ca2 Pb1\n1.0\n3.777171 3.777171 -0.000000\n3.777171 -0.000000 -3.777171\n0.000000 3.777171 -3.777171\nCa Pb\n2 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "Ca2 Pb1 Au1\n1.0\n4.592205 -0.000000 2.651311\n1.530735 4.329572 2.651311\n-0.000000 -0.000000 5.302622\nCa Pb Au\n2 1 1\ndirect\n0.749999 0.750000 0.750001 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Pb\n0.499999 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Au-Ca-Pb",
"density": 7.628284853793365,
"density_atomic": 0.03794050337785937,
"volume": 105.42822693107038,
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"formula_full": "Ca2 Pb1 Au1",
"formula_reduced": "Ca2PbAu",
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"spacegroup": 225
},
{
"id": "jvasp-81525",
"created_at": "2022-09-04T14:37:18.038197Z",
"updated_at": "2022-09-04T14:37:18.038208Z",
"structure_string": "Ca2 Pb1 Au1\n1.0\n-7.688306 -2.737684 -8.909520\n-3.036340 -2.433862 -8.223481\n-3.756859 -4.471821 -6.975481\nCa Pb Au\n2 1 1\ndirect\n0.746005 0.010212 0.010190 Ca\n0.253996 -0.010212 -0.010191 Ca\n0.500001 -0.000000 -0.000001 Pb\n-0.000000 -0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Au-Ca-Pb",
"density": 9.340789578184769,
"density_atomic": 0.04645792145094857,
"volume": 86.09941803408704,
"volume_molar": 12.962570368883865,
"formula_full": "Ca2 Pb1 Au1",
"formula_reduced": "Ca2PbAu",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.4874449999999999,
"spacegroup": 12
},
{
"id": "jvasp-17586",
"created_at": "2022-09-04T14:38:30.516988Z",
"updated_at": "2022-09-04T14:38:30.517015Z",
"structure_string": "Ca2 Pb2\n1.0\n4.563205 0.000000 0.000000\n0.000000 5.065384 0.000000\n0.000000 0.000000 5.065384\nCa Pb\n2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500001 0.000000 0.500000 Pb\n0.500001 0.500000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"volume": 117.08323896639054,
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"formula_full": "Ca2 Pb2",
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"spacegroup": 123
},
{
"id": "jvasp-40977",
"created_at": "2022-09-04T14:37:53.858752Z",
"updated_at": "2022-09-04T14:37:53.858770Z",
"structure_string": "Ca2 Pd1 Au1\n1.0\n0.000000 3.561552 3.561552\n3.561552 -0.000000 3.561552\n3.561552 3.561552 -0.000000\nCa Pd Au\n2 1 1\ndirect\n0.499999 0.499999 0.499999 Ca\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.048793794453853,
"density_atomic": 0.044270265534029955,
"volume": 90.35410002059405,
"volume_molar": 13.603127714178408,
"formula_full": "Ca2 Pd1 Au1",
"formula_reduced": "Ca2PdAu",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-100054",
"created_at": "2022-09-04T14:36:21.935800Z",
"updated_at": "2022-09-04T14:36:21.935833Z",
"structure_string": "Ca2 Pd1 N2\n1.0\n3.417370 0.000000 -0.919687\n-0.247468 3.408396 -0.919538\n0.003538 0.004249 6.822115\nCa Pd N\n2 1 2\ndirect\n0.155383 0.155383 0.810766 Ca\n0.844617 0.844618 0.189234 Ca\n0.500000 0.500001 0.500000 Pd\n0.652930 0.652919 0.805860 N\n0.347070 0.347083 0.194140 N\n",
"nsites": 5,
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"elements": [
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"density": 4.482883224066101,
"density_atomic": 0.0629028129891274,
"volume": 79.48770114405278,
"volume_molar": 9.573722499565976,
"formula_full": "Ca2 Pd1 N2",
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"spacegroup": 139
},
{
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"created_at": "2022-09-04T14:38:49.356613Z",
"updated_at": "2022-09-04T14:38:49.356635Z",
"structure_string": "Ca2 Pd1 Pt1\n1.0\n4.268240 -0.000000 2.464270\n1.422747 4.024135 2.464270\n-0.000000 -0.000000 4.928539\nCa Pd Pt\n2 1 1\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500001 0.500000 Pd\n0.000000 0.000000 0.000000 Pt\n",
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"elements": [
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"density_atomic": 0.04725202450192655,
"volume": 84.6524575859583,
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"formula_full": "Ca2 Pd1 Pt1",
"formula_reduced": "Ca2PdPt",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-77534",
"created_at": "2022-09-04T14:37:08.139172Z",
"updated_at": "2022-09-04T14:37:08.139199Z",
"structure_string": "Ca2 Pd1 Rh1\n1.0\n-11.336064 2.444032 -2.553762\n-8.336070 0.405247 0.706579\n-6.933784 4.371471 -1.722229\nCa Pd Rh\n2 1 1\ndirect\n0.750280 -0.000143 -0.000143 Ca\n0.249720 0.000143 0.000143 Ca\n0.500000 0.000000 -0.000000 Pd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.880063791544569,
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"formula_full": "Ca2 Pd1 Rh1",
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},
{
"id": "jvasp-82115",
"created_at": "2022-09-04T14:37:07.075594Z",
"updated_at": "2022-09-04T14:37:07.075621Z",
"structure_string": "Ca2 Pd1 Rh1\n1.0\n-8.909533 -0.000000 -5.143922\n-6.025144 0.296797 0.148012\n-5.118137 2.862199 -1.422970\nCa Pd Rh\n2 1 1\ndirect\n0.754620 -0.000000 0.000000 Ca\n0.245379 -0.000000 0.000000 Ca\n0.500000 -0.000000 0.000000 Pd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"formula_full": "Ca2 Pd1 Rh1",
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"spacegroup": 71
},
{
"id": "jvasp-59581",
"created_at": "2022-09-04T14:38:02.466250Z",
"updated_at": "2022-09-04T14:38:02.466271Z",
"structure_string": "Ca2 Pd1 W1 O6\n1.0\n4.933823 0.000000 2.848544\n1.644607 4.651652 2.848544\n-0.000000 -0.000000 5.697088\nCa Pd W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 W\n0.238134 0.761866 0.761866 O\n0.238134 0.761866 0.238133 O\n0.761866 0.238133 0.761867 O\n0.238133 0.238133 0.761867 O\n0.761866 0.238133 0.238133 O\n0.761867 0.761866 0.238132 O\n",
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"volume": 130.7506058206515,
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"formula_full": "Ca2 Pd1 W1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-10211",
"created_at": "2022-09-04T14:37:29.747365Z",
"updated_at": "2022-09-04T14:37:29.747378Z",
"structure_string": "Ca2 Pd2 F8\n1.0\n5.055321 -0.000000 -2.340491\n-1.083590 4.937823 -2.340491\n-0.014110 -0.017542 6.599363\nCa Pd F\n2 2 8\ndirect\n0.250000 0.250000 0.500000 Ca\n0.750000 0.750000 0.500000 Ca\n-0.000000 0.500000 -0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.960045 0.460045 0.272855 F\n0.687190 0.187190 0.727145 F\n0.039955 0.539955 0.727145 F\n0.187190 0.039955 0.727145 F\n0.312810 0.812810 0.272855 F\n0.460045 0.312810 0.272855 F\n0.812810 0.960045 0.272855 F\n0.539955 0.687190 0.727145 F\n",
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"volume": 164.32003614903297,
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"formula_full": "Ca2 Pd2 F8",
"formula_reduced": "CaPdF4",
"formula_anonymous": "ABC4",
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"spacegroup": 140
}
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}