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{
"id": "jvasp-19282",
"created_at": "2022-09-04T14:37:00.103610Z",
"updated_at": "2022-09-04T14:37:00.103643Z",
"structure_string": "Al4 Fe4 O14\n1.0\n5.665597 0.000081 3.271183\n1.888624 5.341846 3.271159\n-0.000243 -0.000203 6.542787\nAl Fe O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500001 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.500000 0.500001 0.500000 Al\n0.000000 0.500000 -0.000000 Fe\n0.500001 -0.000001 -0.000001 Fe\n0.000001 -0.000001 0.500000 Fe\n0.000000 -0.000000 -0.000000 Fe\n0.656699 0.093322 0.093272 O\n0.093389 0.093326 0.656653 O\n0.656682 0.656696 0.093277 O\n0.906611 0.343376 0.343361 O\n0.343347 0.906675 0.343320 O\n0.343317 0.343306 0.906723 O\n0.343301 0.906680 0.906728 O\n0.906610 0.343333 0.906721 O\n0.093390 0.656624 0.656639 O\n0.656654 0.093325 0.656680 O\n0.375037 0.374992 0.374964 O\n0.624963 0.625009 0.625036 O\n0.906611 0.906675 0.343348 O\n0.093389 0.656669 0.093278 O\n",
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{
"id": "jvasp-43622",
"created_at": "2022-09-04T14:35:43.951540Z",
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"structure_string": "Al4 Fe4 O12\n1.0\n4.857429 0.000000 0.000000\n-0.000000 5.116886 0.000000\n0.000000 0.000000 7.351298\nAl Fe O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.024807 0.945166 0.750000 Fe\n0.475193 0.445165 0.750000 Fe\n0.524808 0.554835 0.250000 Fe\n0.975193 0.054835 0.250000 Fe\n0.808904 0.804794 0.071639 O\n0.691097 0.304794 0.428361 O\n0.691097 0.304794 0.071639 O\n0.638219 0.057893 0.750000 O\n0.361781 0.942108 0.250000 O\n0.191097 0.195207 0.571640 O\n0.308904 0.695207 0.928361 O\n0.191097 0.195207 0.928361 O\n0.808904 0.804794 0.428361 O\n0.138219 0.442107 0.250000 O\n0.308904 0.695207 0.571640 O\n0.861781 0.557894 0.750000 O\n",
"nsites": 20,
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"elements": [
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"density": 4.755790703830712,
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"formula_full": "Al4 Fe4 O12",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-34178",
"created_at": "2022-09-04T14:37:29.126003Z",
"updated_at": "2022-09-04T14:37:29.126017Z",
"structure_string": "Al4 Fe2 O8\n1.0\n5.017822 0.000000 2.897041\n1.672607 4.730848 2.897041\n-0.000000 -0.000000 5.794081\nAl Fe O\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.875000 0.875000 0.874999 Fe\n0.125000 0.125000 0.125000 Fe\n0.735006 0.735006 0.735005 O\n0.264994 0.264994 0.705017 O\n0.264994 0.705017 0.264994 O\n0.705017 0.264994 0.264994 O\n0.735006 0.294983 0.735006 O\n0.294983 0.735006 0.735005 O\n0.264994 0.264994 0.264994 O\n0.735006 0.735006 0.294983 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Al-Fe-O",
"density": 4.196664422738448,
"density_atomic": 0.10178627651562233,
"volume": 137.54309990749348,
"volume_molar": 5.91645648721192,
"formula_full": "Al4 Fe2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-40424",
"created_at": "2022-09-04T14:37:51.435511Z",
"updated_at": "2022-09-04T14:37:51.435545Z",
"structure_string": "Al2 Fe1 Ni1\n1.0\n-0.000002 2.874116 2.874115\n2.874114 0.000001 2.874113\n2.874115 2.874115 -0.000000\nAl Fe Ni\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000001 -0.000000 Al\n0.250001 0.249999 0.250001 Fe\n0.750000 0.749998 0.750000 Ni\n",
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"density": 5.892647552072884,
"density_atomic": 0.08423986212962567,
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"formula_full": "Al2 Fe1 Ni1",
"formula_reduced": "Al2FeNi",
"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-8742",
"created_at": "2022-09-04T14:37:06.862293Z",
"updated_at": "2022-09-04T14:37:06.862310Z",
"structure_string": "Al1 Fe2 Ni1\n1.0\n3.506831 0.000000 2.024670\n1.168944 3.306273 2.024670\n0.000000 0.000000 4.049340\nAl Fe Ni\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Fe\n0.749999 0.749999 0.750001 Fe\n0.499999 0.500000 0.500000 Ni\n",
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"volume": 46.950237239165574,
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"formula_full": "Al1 Fe2 Ni1",
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"spacegroup": 225
},
{
"id": "jvasp-119225",
"created_at": "2022-09-04T14:38:49.944826Z",
"updated_at": "2022-09-04T14:38:49.944853Z",
"structure_string": "Al4 Fe2 N6\n1.0\n5.496204 0.002916 0.000000\n-2.749039 4.757478 0.000000\n-0.000000 -0.000000 5.029572\nAl Fe N\n4 2 6\ndirect\n0.335679 0.331469 0.492186 Al\n0.664320 0.995790 0.492186 Al\n0.664320 0.668532 0.992186 Al\n0.335679 0.004211 0.992186 Al\n0.000000 0.667242 0.483959 Fe\n0.000000 0.332759 0.983959 Fe\n0.346224 0.335480 0.870016 N\n0.653776 0.989256 0.870016 N\n0.653776 0.664522 0.370017 N\n0.346224 0.010745 0.370017 N\n0.000000 0.683650 0.879633 N\n0.000000 0.316350 0.379634 N\n",
"nsites": 12,
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"elements": [
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"Fe",
"N"
],
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"density": 3.8329017597420925,
"density_atomic": 0.09121735247070589,
"volume": 131.55391682578986,
"volume_molar": 6.601968372118659,
"formula_full": "Al4 Fe2 N6",
"formula_reduced": "Al2FeN3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.962258475,
"spacegroup": 36
},
{
"id": "jvasp-53265",
"created_at": "2022-09-04T14:35:48.397762Z",
"updated_at": "2022-09-04T14:35:48.397801Z",
"structure_string": "Al1 Fe2 Mo1\n1.0\n3.578326 -0.000001 2.065947\n1.192774 3.373680 2.065948\n-0.000001 -0.000000 4.131897\nAl Fe Mo\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750001 Fe\n0.500000 0.500000 0.500001 Mo\n",
"nsites": 4,
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"elements": [
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"formula_full": "Al1 Fe2 Mo1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-39945",
"created_at": "2022-09-04T14:37:50.448089Z",
"updated_at": "2022-09-04T14:37:50.448113Z",
"structure_string": "Al2 Fe1 Ir1\n1.0\n0.000007 2.952519 2.952493\n2.952521 -0.000015 2.952515\n2.952507 2.952528 -0.000002\nAl Fe Ir\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Al\n-0.000000 0.000002 1.000000 Al\n0.249999 0.250000 0.250003 Fe\n0.749998 0.750000 0.750000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.742839476022976,
"density_atomic": 0.07770580018177517,
"volume": 51.47620886269626,
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"formula_full": "Al2 Fe1 Ir1",
"formula_reduced": "Al2FeIr",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-100144",
"created_at": "2022-09-04T14:36:41.159151Z",
"updated_at": "2022-09-04T14:36:41.159178Z",
"structure_string": "Al1 Fe1 Ir2\n1.0\n3.698665 0.000000 2.135424\n1.232888 3.487134 2.135424\n0.000000 0.000000 4.270849\nAl Fe Ir\n1 1 2\ndirect\n0.500000 0.499999 0.499999 Al\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Ir\n0.750000 0.749999 0.749999 Ir\n",
"nsites": 4,
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"density": 14.08576219082245,
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},
{
"id": "jvasp-107244",
"created_at": "2022-09-04T14:36:56.068374Z",
"updated_at": "2022-09-04T14:36:56.068400Z",
"structure_string": "Al1 Fe3 H1\n1.0\n3.668756 -0.000000 0.000000\n0.000000 3.668756 0.000000\n-0.000000 -0.000000 3.668756\nAl Fe H\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 H\n",
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{
"id": "jvasp-100145",
"created_at": "2022-09-04T14:36:34.462488Z",
"updated_at": "2022-09-04T14:36:34.462512Z",
"structure_string": "Al1 Fe2 Ge1\n1.0\n3.506029 0.000000 2.024207\n1.168677 3.305516 2.024207\n-0.000000 -0.000000 4.048415\nAl Fe Ge\n1 2 1\ndirect\n0.500000 0.500001 0.500000 Al\n0.250000 0.250000 0.250000 Fe\n0.750001 0.750001 0.750000 Fe\n0.000000 0.000000 0.000000 Ge\n",
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{
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"structure_string": "Al1 Fe1 F5\n1.0\n3.373168 -0.000000 1.240452\n1.384860 4.801419 1.440705\n0.002168 0.012462 5.200667\nAl Fe F\n1 1 5\ndirect\n0.500001 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.500000 0.793830 0.206171 F\n0.500001 0.206170 0.793830 F\n0.741784 0.258217 0.258217 F\n0.258217 0.741783 0.741784 F\n0.000000 0.500000 0.500001 F\n",
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]
}