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{
"id": "jvasp-38433",
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"updated_at": "2022-09-04T14:37:42.187504Z",
"structure_string": "Pr1 Nd1 Mg2\n1.0\n0.000000 3.882980 3.882980\n3.882980 -0.000000 3.882980\n3.882980 3.882980 0.000000\nPr Nd Mg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Nd\n0.499999 0.499999 0.499999 Mg\n0.000000 0.000000 0.000000 Mg\n",
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{
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"structure_string": "Pm1 Nd1 Mg2\n1.0\n4.711745 -0.000000 2.720328\n1.570582 4.442276 2.720328\n-0.000000 -0.000000 5.440655\nPm Nd Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500001 Nd\n0.750000 0.750001 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n",
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{
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"structure_string": "Nd1 Mg1 O3\n1.0\n3.892263 -0.000000 0.000000\n-0.000000 3.892263 0.000000\n-0.000000 -0.000000 3.892263\nNd Mg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"volume": 58.96666060253143,
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"formula_full": "Nd1 Mg1 O3",
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"spacegroup": 221
},
{
"id": "jvasp-86092",
"created_at": "2022-09-04T14:36:17.051644Z",
"updated_at": "2022-09-04T14:36:17.051676Z",
"structure_string": "Nd1 Mg2 Ni9\n1.0\n4.660954 -0.007224 6.956523\n2.109700 4.156164 6.956523\n-0.011789 -0.007224 8.373622\nNd Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Nd\n0.855661 0.855663 0.855662 Mg\n0.144337 0.144338 0.144337 Mg\n0.917544 0.412977 0.412975 Ni\n0.587024 0.587024 0.082455 Ni\n0.666485 0.666487 0.666485 Ni\n0.412975 0.917545 0.412976 Ni\n0.587023 0.082456 0.587024 Ni\n0.333514 0.333514 0.333514 Ni\n0.499999 0.500001 0.500000 Ni\n0.412975 0.412977 0.917545 Ni\n0.082455 0.587024 0.587024 Ni\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Mg-Nd-Ni",
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"volume": 162.8084728337426,
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"formula_full": "Nd1 Mg2 Ni9",
"formula_reduced": "NdMg2Ni9",
"formula_anonymous": "AB2C9",
"energy_above_hull": 0.9182451,
"spacegroup": 166
},
{
"id": "jvasp-16415",
"created_at": "2022-09-04T14:38:32.382617Z",
"updated_at": "2022-09-04T14:38:32.382634Z",
"structure_string": "Nd1 Mg1 Ni4\n1.0\n4.333488 0.000000 2.501941\n1.444496 4.085653 2.501941\n0.000000 -0.000000 5.003882\nNd Mg Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Mg\n0.623451 0.623450 0.623450 Ni\n0.623451 0.129648 0.623450 Ni\n0.623451 0.623450 0.129648 Ni\n0.129649 0.623450 0.623450 Ni\n",
"nsites": 6,
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"volume": 88.59437254617742,
"volume_molar": 8.892129700282668,
"formula_full": "Nd1 Mg1 Ni4",
"formula_reduced": "NdMgNi4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-21100",
"created_at": "2022-09-04T14:38:30.040166Z",
"updated_at": "2022-09-04T14:38:30.040186Z",
"structure_string": "Nd4 Mg2 Ni4\n1.0\n7.506559 0.000000 0.000000\n0.000000 7.506559 -0.000000\n0.000000 0.000000 3.858150\nNd Mg Ni\n4 2 4\ndirect\n0.326299 0.826299 0.500000 Nd\n0.826299 0.673701 0.500000 Nd\n0.173701 0.326299 0.500000 Nd\n0.673701 0.173701 0.500000 Nd\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.120811 0.620811 0.000000 Ni\n0.620811 0.879189 0.000000 Ni\n0.879189 0.379189 0.000000 Ni\n0.379189 0.120811 0.000000 Ni\n",
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"elements": [
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],
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"density": 6.5714945927670465,
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"volume": 217.4006875672188,
"volume_molar": 13.092175418505734,
"formula_full": "Nd4 Mg2 Ni4",
"formula_reduced": "Nd2MgNi2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-86692",
"created_at": "2022-09-04T14:36:04.831287Z",
"updated_at": "2022-09-04T14:36:04.831303Z",
"structure_string": "Nd1 Mg2 Ni9\n1.0\n4.660954 -0.007224 6.956523\n2.109700 4.156164 6.956523\n-0.011789 -0.007224 8.373622\nNd Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Nd\n0.855661 0.855663 0.855662 Mg\n0.144337 0.144338 0.144337 Mg\n0.917544 0.412977 0.412975 Ni\n0.587024 0.587024 0.082455 Ni\n0.666485 0.666487 0.666485 Ni\n0.412975 0.917545 0.412976 Ni\n0.587023 0.082456 0.587024 Ni\n0.333514 0.333514 0.333514 Ni\n0.499999 0.500001 0.500000 Ni\n0.412975 0.412977 0.917545 Ni\n0.082455 0.587024 0.587024 Ni\n",
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"elements": [
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],
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"density": 7.354669029780379,
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"volume": 162.8084728337426,
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"formula_full": "Nd1 Mg2 Ni9",
"formula_reduced": "NdMg2Ni9",
"formula_anonymous": "AB2C9",
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"spacegroup": 166
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{
"id": "jvasp-1303",
"created_at": "2022-09-04T14:36:36.663372Z",
"updated_at": "2022-09-04T14:36:36.663400Z",
"structure_string": "Nd1 Mg1\n1.0\n3.866121 0.000000 0.000000\n0.000000 3.866121 0.000000\n0.000000 0.000000 3.866121\nNd Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Mg-Nd",
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"density_atomic": 0.034610164934574736,
"volume": 57.7864914478361,
"volume_molar": 17.39991927627026,
"formula_full": "Nd1 Mg1",
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},
{
"id": "jvasp-19977",
"created_at": "2022-09-04T14:37:36.413870Z",
"updated_at": "2022-09-04T14:37:36.413890Z",
"structure_string": "Nd1 Mg3\n1.0\n4.523792 0.000000 2.611812\n1.507931 4.265072 2.611812\n0.000000 0.000000 5.223625\nNd Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Mg\n",
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"density_atomic": 0.03968798083857192,
"volume": 100.786180487985,
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"formula_full": "Nd1 Mg3",
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"spacegroup": 225
},
{
"id": "jvasp-38586",
"created_at": "2022-09-04T14:38:06.514320Z",
"updated_at": "2022-09-04T14:38:06.514342Z",
"structure_string": "Nd3 Mg1\n1.0\n-2.480377 2.480377 5.070599\n2.480377 -2.480377 5.070599\n2.480377 2.480377 -5.070599\nNd Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Nd\n0.750001 0.250000 0.500002 Nd\n0.250000 0.750001 0.500002 Nd\n0.000000 0.000000 0.000000 Mg\n",
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"elements": [
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"formula_full": "Nd3 Mg1",
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},
{
"id": "jvasp-30480",
"created_at": "2022-09-04T14:37:12.291536Z",
"updated_at": "2022-09-04T14:37:12.291563Z",
"structure_string": "Nd4 Mg2\n1.0\n3.815698 -0.000000 0.000000\n1.907850 8.720120 0.000000\n0.000000 0.000000 5.616354\nNd Mg\n4 2\ndirect\n0.976568 0.046864 0.000000 Nd\n0.660500 0.679001 0.000000 Nd\n0.801211 0.397581 0.500000 Nd\n0.117277 0.765445 0.500000 Nd\n0.319821 0.360355 0.000000 Mg\n0.457955 0.084089 0.500000 Mg\n",
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},
{
"id": "jvasp-14531",
"created_at": "2022-09-04T14:38:11.592505Z",
"updated_at": "2022-09-04T14:38:11.592529Z",
"structure_string": "Nd2 Mg4\n1.0\n5.294735 -0.000000 3.056917\n1.764912 4.991923 3.056917\n-0.000000 -0.000000 6.113833\nNd Mg\n2 4\ndirect\n0.875001 0.874999 0.875000 Nd\n0.125000 0.125000 0.125000 Nd\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n",
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}