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{
"id": "jvasp-91897",
"created_at": "2022-09-04T14:36:19.728857Z",
"updated_at": "2022-09-04T14:36:19.728876Z",
"structure_string": "Sr1 Mg6 Nb1\n1.0\n6.318287 -1.693638 0.000000\n-4.625878 8.012255 0.000000\n0.000000 0.000000 4.522789\nSr Mg Nb\n1 6 1\ndirect\n0.249984 0.374991 0.250000 Sr\n0.750005 0.375021 0.250000 Mg\n0.750005 0.874981 0.250000 Mg\n0.250015 0.097612 0.750000 Mg\n0.250014 0.652402 0.750000 Mg\n0.695091 0.097546 0.750000 Mg\n0.804866 0.652432 0.750000 Mg\n0.250022 0.875010 0.250000 Nb\n",
"nsites": 8,
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{
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"updated_at": "2022-09-04T14:36:21.646860Z",
"structure_string": "Mg6 Ti1 Nb1\n1.0\n6.337411 0.299572 0.000000\n-2.909268 5.039000 0.000000\n0.000000 0.000000 5.001942\nMg Ti Nb\n6 1 1\ndirect\n0.650596 0.324971 0.250000 Mg\n0.650596 0.825624 0.250000 Mg\n0.332709 0.163424 0.750000 Mg\n0.332709 0.669287 0.750000 Mg\n0.863687 0.181843 0.750000 Mg\n0.862026 0.681013 0.750000 Mg\n0.155940 0.327970 0.250000 Ti\n0.151735 0.825867 0.250000 Nb\n",
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},
{
"id": "jvasp-93210",
"created_at": "2022-09-04T14:35:44.256959Z",
"updated_at": "2022-09-04T14:35:44.256986Z",
"structure_string": "Mg6 Ti1 Nb1\n1.0\n6.374986 -0.174371 0.000000\n-3.338503 5.433714 0.000000\n0.000000 0.000000 4.839626\nMg Ti Nb\n6 1 1\ndirect\n0.183503 0.833156 0.250000 Mg\n0.666844 0.316497 0.250000 Mg\n0.673116 0.826884 0.250000 Mg\n0.316316 0.669307 0.750001 Mg\n0.830693 0.183685 0.750001 Mg\n0.826981 0.673019 0.750001 Mg\n0.202327 0.297673 0.250000 Ti\n0.300223 0.199777 0.750001 Nb\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.048535857829703266,
"volume": 164.82659126103076,
"volume_molar": 12.407611669561414,
"formula_full": "Mg6 Ti1 Nb1",
"formula_reduced": "Mg6TiNb",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.6317527541666667,
"spacegroup": 38
},
{
"id": "jvasp-94060",
"created_at": "2022-09-04T14:35:56.519816Z",
"updated_at": "2022-09-04T14:35:56.519837Z",
"structure_string": "Mg6 Nb1 V1\n1.0\n6.249031 0.192212 0.000000\n-2.958056 5.123502 0.000000\n0.000000 0.000000 4.964860\nMg Nb V\n6 1 1\ndirect\n0.654022 0.327574 0.250000 Mg\n0.654022 0.826447 0.250000 Mg\n0.330268 0.162636 0.750000 Mg\n0.330267 0.667632 0.750000 Mg\n0.863336 0.181669 0.750000 Mg\n0.855384 0.677692 0.750000 Mg\n0.153233 0.826616 0.250000 Nb\n0.159466 0.329732 0.250000 V\n",
"nsites": 8,
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"elements": [
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"V"
],
"chemical_system": "Mg-Nb-V",
"density": 2.973261306616571,
"density_atomic": 0.0494491277301373,
"volume": 161.7824290786087,
"volume_molar": 12.178457005076233,
"formula_full": "Mg6 Nb1 V1",
"formula_reduced": "Mg6NbV",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-92854",
"created_at": "2022-09-04T14:35:53.660504Z",
"updated_at": "2022-09-04T14:35:53.660529Z",
"structure_string": "Mg6 Nb1 W1\n1.0\n6.236664 -0.136861 0.000000\n-3.236857 5.332679 0.000000\n0.000000 0.000000 4.802721\nMg Nb W\n6 1 1\ndirect\n0.183738 0.834068 0.250000 Mg\n0.665932 0.316262 0.250000 Mg\n0.669336 0.830664 0.250000 Mg\n0.318410 0.668049 0.750000 Mg\n0.831951 0.181589 0.750000 Mg\n0.828833 0.671166 0.750000 Mg\n0.190802 0.309198 0.250000 Nb\n0.310994 0.189006 0.750000 W\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Mg-Nb-W",
"density": 4.452386522753697,
"density_atomic": 0.05076080848099588,
"volume": 157.6019027158538,
"volume_molar": 11.863760527483725,
"formula_full": "Mg6 Nb1 W1",
"formula_reduced": "Mg6NbW",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"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",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Mg-Nd",
"density": 5.5587819066790125,
"density_atomic": 0.032107043829288154,
"volume": 186.87488116008925,
"volume_molar": 18.756447314238827,
"formula_full": "Nd4 Mg2",
"formula_reduced": "Nd2Mg",
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"spacegroup": 63
},
{
"id": "jvasp-109580",
"created_at": "2022-09-04T14:38:17.571770Z",
"updated_at": "2022-09-04T14:38:17.571798Z",
"structure_string": "Nd4 Mg2\n1.0\n7.025116 0.126972 1.822195\n5.984420 3.681724 1.822195\n0.033451 0.009793 7.413439\nNd Mg\n4 2\ndirect\n0.841564 0.841559 0.579108 Nd\n0.158439 0.158438 0.420893 Nd\n0.841450 0.841447 0.079245 Nd\n0.158553 0.158551 0.920756 Nd\n0.499983 0.499980 0.750173 Mg\n0.500020 0.500018 0.249829 Mg\n",
"nsites": 6,
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"elements": [
"Nd",
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],
"chemical_system": "Mg-Nd",
"density": 5.588630307695095,
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"volume": 185.8767982514705,
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"formula_full": "Nd4 Mg2",
"formula_reduced": "Nd2Mg",
"formula_anonymous": "AB2",
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"spacegroup": 139
},
{
"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",
"density": 4.843327065649538,
"density_atomic": 0.034610164934574736,
"volume": 57.7864914478361,
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"formula_full": "Nd1 Mg1",
"formula_reduced": "NdMg",
"formula_anonymous": "AB",
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"spacegroup": 221
},
{
"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",
"nsites": 4,
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"density": 3.577848474262242,
"density_atomic": 0.03968798083857192,
"volume": 100.786180487985,
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"formula_full": "Nd1 Mg3",
"formula_reduced": "NdMg3",
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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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],
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},
{
"id": "jvasp-109063",
"created_at": "2022-09-04T14:38:17.496416Z",
"updated_at": "2022-09-04T14:38:17.496438Z",
"structure_string": "Nd2 Mg1\n1.0\n3.734732 0.195954 -6.239937\n-0.118347 3.737996 -6.239937\n-0.180136 -0.195954 7.269979\nNd Mg\n2 1\ndirect\n0.658626 0.658627 -0.000001 Nd\n0.341372 0.341373 -0.000001 Nd\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 3,
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"elements": [
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"density": 5.586862745660407,
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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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"formula_full": "Nd2 Mg4",
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]
}