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{
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{
"id": "jvasp-94865",
"created_at": "2022-09-04T14:36:09.747319Z",
"updated_at": "2022-09-04T14:36:09.747340Z",
"structure_string": "Mg1 Al2 Se4\n1.0\n-1.952752 -3.382265 -0.000000\n1.952752 -3.382265 -0.000000\n0.000000 -2.254844 12.916928\nMg Al Se\n1 2 4\ndirect\n0.832431 0.832431 0.502711 Mg\n0.069208 0.069208 0.792375 Al\n0.595650 0.595650 0.213055 Al\n0.956470 0.956470 0.130594 Se\n0.708389 0.708389 0.874834 Se\n0.536134 0.536134 0.391601 Se\n0.128723 0.128723 0.613830 Se\n",
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{
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"updated_at": "2022-09-04T14:37:03.312562Z",
"structure_string": "Mg1 Al2 Se4\n1.0\n3.870549 0.005110 12.534571\n1.895479 3.374661 12.534571\n0.008718 0.005110 13.118557\nMg Al Se\n1 2 4\ndirect\n0.167572 0.167572 0.167572 Mg\n0.404381 0.404380 0.404380 Al\n0.930763 0.930761 0.930761 Al\n0.871271 0.871270 0.871269 Se\n0.463873 0.463872 0.463872 Se\n0.291577 0.291577 0.291577 Se\n0.043566 0.043566 0.043566 Se\n",
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},
{
"id": "jvasp-8684",
"created_at": "2022-09-04T14:37:02.893319Z",
"updated_at": "2022-09-04T14:37:02.893340Z",
"structure_string": "Mg2 Al2 Se5\n1.0\n1.950178 -3.377806 0.000000\n1.950178 3.377806 -0.000000\n0.000000 0.000000 16.075288\nMg Al Se\n2 2 5\ndirect\n0.333333 0.666668 0.400655 Mg\n0.666668 0.333333 0.599345 Mg\n0.333333 0.666668 0.830932 Al\n0.666668 0.333333 0.169068 Al\n0.666668 0.333333 0.897273 Se\n0.333333 0.666668 0.102727 Se\n0.666668 0.333333 0.312546 Se\n0.333333 0.666668 0.687454 Se\n-0.000000 -0.000000 0.500000 Se\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.8997220762820097,
"density_atomic": 0.04249568124538802,
"volume": 211.7862271234151,
"volume_molar": 14.171183008517064,
"formula_full": "Mg2 Al2 Se5",
"formula_reduced": "Mg2Al2Se5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.0104700592592593,
"spacegroup": 164
},
{
"id": "jvasp-94754",
"created_at": "2022-09-04T14:35:53.035931Z",
"updated_at": "2022-09-04T14:35:53.035960Z",
"structure_string": "Mg6 Al1 Si1\n1.0\n6.140281 -0.041377 0.000000\n-3.105975 5.296952 0.000000\n0.000000 0.000000 5.081168\nMg Al Si\n6 1 1\ndirect\n0.166564 0.846000 0.250000 Mg\n0.654000 0.333435 0.250000 Mg\n0.665817 0.834182 0.250000 Mg\n0.335293 0.657601 0.750000 Mg\n0.842398 0.164706 0.750000 Mg\n0.835105 0.664894 0.750000 Mg\n0.158962 0.341038 0.250000 Al\n0.341860 0.158139 0.750000 Si\n",
"nsites": 8,
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"elements": [
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"Al",
"Si"
],
"chemical_system": "Al-Mg-Si",
"density": 2.0265822372457842,
"density_atomic": 0.048599475965107226,
"volume": 164.61082843246558,
"volume_molar": 12.391369743006475,
"formula_full": "Mg6 Al1 Si1",
"formula_reduced": "Mg6AlSi",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0004525000000001,
"spacegroup": 38
},
{
"id": "jvasp-94756",
"created_at": "2022-09-04T14:35:57.669836Z",
"updated_at": "2022-09-04T14:35:57.669858Z",
"structure_string": "Mg6 Al1 Si1\n1.0\n6.119343 -0.092975 0.000000\n-3.140189 5.438968 0.000000\n0.000000 0.000000 4.971620\nMg Al Si\n6 1 1\ndirect\n0.669250 0.334131 0.250000 Mg\n0.669250 0.835119 0.250000 Mg\n0.326948 0.162273 0.750000 Mg\n0.326948 0.664677 0.750000 Mg\n0.836830 0.168416 0.750000 Mg\n0.838178 0.669090 0.750000 Mg\n0.167576 0.333788 0.250000 Al\n0.165023 0.832511 0.250000 Si\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Al-Mg-Si",
"density": 2.033901245041366,
"density_atomic": 0.04877499311753881,
"volume": 164.01847521990345,
"volume_molar": 12.346779312685381,
"formula_full": "Mg6 Al1 Si1",
"formula_reduced": "Mg6AlSi",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-86456",
"created_at": "2022-09-04T14:35:52.595069Z",
"updated_at": "2022-09-04T14:35:52.595085Z",
"structure_string": "Mg4 Al4 Si4\n1.0\n4.039803 0.000000 0.000000\n0.000000 6.609759 0.000000\n0.000000 0.000000 8.140234\nMg Al Si\n4 4 4\ndirect\n0.749999 0.964895 0.328117 Mg\n0.250000 0.035106 0.671883 Mg\n0.749999 0.464894 0.171883 Mg\n0.250000 0.535106 0.828116 Mg\n0.749999 0.857053 0.928674 Al\n0.250000 0.142947 0.071326 Al\n0.749999 0.357053 0.571325 Al\n0.250000 0.642947 0.428674 Al\n0.749999 0.740117 0.619307 Si\n0.250000 0.259883 0.380692 Si\n0.749999 0.240117 0.880692 Si\n0.250000 0.759884 0.119308 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.4254589130995527,
"density_atomic": 0.055207558902221995,
"volume": 217.36153959013436,
"volume_molar": 10.908181560184183,
"formula_full": "Mg4 Al4 Si4",
"formula_reduced": "MgAlSi",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-96773",
"created_at": "2022-09-04T14:36:37.678133Z",
"updated_at": "2022-09-04T14:36:37.678163Z",
"structure_string": "Mg4 Al1 Si6\n1.0\n3.629004 -0.000000 -0.796932\n-0.154140 6.643368 -0.701910\n-0.043234 0.674097 8.464321\nMg Al Si\n4 1 6\ndirect\n0.420018 0.594880 0.840036 Mg\n0.666145 0.990714 0.332290 Mg\n0.333855 0.009286 0.667710 Mg\n0.579982 0.405121 0.159965 Mg\n0.499999 -0.000000 0.000000 Al\n0.948650 0.247236 0.897300 Si\n0.051350 0.752765 0.102700 Si\n0.788528 0.715101 0.577057 Si\n0.211472 0.284899 0.422943 Si\n0.808858 0.345405 0.617716 Si\n0.191142 0.654596 0.382284 Si\n",
"nsites": 11,
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"elements": [
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"density": 2.3637138093063395,
"density_atomic": 0.05349265903873192,
"volume": 205.63569277861725,
"volume_molar": 11.257882610844987,
"formula_full": "Mg4 Al1 Si6",
"formula_reduced": "Mg4AlSi6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.906990012121212,
"spacegroup": 12
},
{
"id": "jvasp-15272",
"created_at": "2022-09-04T14:36:09.278364Z",
"updated_at": "2022-09-04T14:36:09.278401Z",
"structure_string": "Mg1 Al2 Si2\n1.0\n2.047000 -3.545509 0.000000\n2.047000 3.545509 -0.000000\n-0.000000 0.000000 6.729643\nMg Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.634091 Al\n0.666667 0.333333 0.365908 Al\n0.333333 0.666667 0.243529 Si\n0.666667 0.333333 0.756471 Si\n",
"nsites": 5,
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],
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"density": 2.285368114385925,
"density_atomic": 0.05118604190331334,
"volume": 97.68288021653699,
"volume_molar": 11.765201090124101,
"formula_full": "Mg1 Al2 Si2",
"formula_reduced": "Mg(AlSi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-32132",
"created_at": "2022-09-04T14:38:07.667511Z",
"updated_at": "2022-09-04T14:38:07.667529Z",
"structure_string": "Sm1 Mg16 Al12\n1.0\n7.477205 -4.316966 3.052556\n-0.000000 8.633932 3.052556\n-7.477205 -4.316966 3.052556\nSm Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.396273 0.396272 0.715859 Mg\n0.284143 0.680415 0.680416 Mg\n0.641263 0.641263 0.641263 Mg\n0.000000 0.319586 0.603728 Mg\n0.319586 0.000000 0.603727 Mg\n0.715859 0.396272 0.396273 Mg\n0.396273 0.715858 0.396273 Mg\n0.680415 0.284142 0.680415 Mg\n0.000000 0.603728 0.319586 Mg\n0.603727 0.000000 0.319586 Mg\n0.680416 0.680415 0.284143 Mg\n0.603728 0.319586 0.000000 Mg\n0.319586 0.603728 0.000000 Mg\n0.000000 0.358737 0.000000 Mg\n0.358736 0.000000 0.000000 Mg\n0.000000 0.000000 0.358736 Mg\n0.000001 0.629907 0.812067 Al\n0.000001 0.812066 0.629908 Al\n0.812067 0.000000 0.629908 Al\n0.370096 0.182159 0.370096 Al\n0.182160 0.370094 0.370096 Al\n0.629908 0.812066 0.000001 Al\n0.817841 0.187934 0.187934 Al\n0.370096 0.370094 0.182160 Al\n0.812067 0.629907 0.000001 Al\n0.629908 0.000000 0.812067 Al\n0.187934 0.817840 0.187934 Al\n0.187934 0.187934 0.817841 Al\n",
"nsites": 29,
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"elements": [
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"density_atomic": 0.04905295689760187,
"volume": 591.1977958951088,
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"formula_full": "Sm1 Mg16 Al12",
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"formula_anonymous": "AB12C16",
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"spacegroup": 217
},
{
"id": "jvasp-40599",
"created_at": "2022-09-04T14:37:47.198765Z",
"updated_at": "2022-09-04T14:37:47.198789Z",
"structure_string": "Sm2 Mg1 Al1\n1.0\n-0.000000 3.731419 3.731419\n3.731419 0.000000 3.731419\n3.731419 3.731419 0.000000\nSm Mg Al\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Al\n",
"nsites": 4,
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],
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"formula_full": "Sm2 Mg1 Al1",
"formula_reduced": "Sm2MgAl",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-107369",
"created_at": "2022-09-04T14:36:58.711044Z",
"updated_at": "2022-09-04T14:36:58.711074Z",
"structure_string": "Mg1 Al2 Sn2\n1.0\n4.376204 -0.000000 0.000000\n-2.188102 3.789904 0.000000\n-0.000000 -0.000000 7.466047\nMg Al Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666666 0.333333 0.387785 Al\n0.333333 0.666666 0.612215 Al\n0.666666 0.333333 0.771039 Sn\n0.333333 0.666666 0.228961 Sn\n",
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],
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"formula_full": "Mg1 Al2 Sn2",
"formula_reduced": "Mg(AlSn)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.7136556100000002,
"spacegroup": 164
},
{
"id": "jvasp-94759",
"created_at": "2022-09-04T14:36:06.083094Z",
"updated_at": "2022-09-04T14:36:06.083116Z",
"structure_string": "Sr1 Mg6 Al1\n1.0\n6.520767 0.813220 0.000000\n-2.556114 6.053757 0.000000\n0.000000 0.000000 4.904290\nSr Mg Al\n1 6 1\ndirect\n0.384576 0.115425 0.750000 Sr\n0.101375 0.799831 0.250000 Mg\n0.700170 0.398626 0.250000 Mg\n0.626062 0.873939 0.250000 Mg\n0.295069 0.593376 0.750000 Mg\n0.906624 0.204931 0.750000 Mg\n0.809284 0.690717 0.750000 Mg\n0.176843 0.323157 0.250000 Al\n",
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],
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"density": 2.1220497293853313,
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"volume": 203.7919931995705,
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"formula_full": "Sr1 Mg6 Al1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
}
]
}