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{
"id": "jvasp-8210",
"created_at": "2022-09-04T14:38:11.745973Z",
"updated_at": "2022-09-04T14:38:11.746009Z",
"structure_string": "Al2 Tl2 Se4\n1.0\n5.634493 0.000000 3.099248\n2.817246 5.751420 1.549624\n0.045338 0.000000 6.589005\nAl Tl Se\n2 2 4\ndirect\n0.250000 0.500000 0.500000 Al\n0.750000 0.500000 0.500000 Al\n0.750000 -0.000000 0.000000 Tl\n0.250000 -0.000000 0.000000 Tl\n0.840835 0.500000 0.818330 Se\n0.659165 0.181671 0.500000 Se\n0.159165 0.500000 0.181671 Se\n0.340836 0.818329 0.500000 Se\n",
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{
"id": "jvasp-2664",
"created_at": "2022-09-04T14:36:43.495280Z",
"updated_at": "2022-09-04T14:36:43.495309Z",
"structure_string": "Al2 Zn1 Se4\n1.0\n5.092089 -0.000000 -2.294917\n-1.034279 4.985944 -2.294917\n-0.021670 -0.026627 6.748681\nAl Zn Se\n2 1 4\ndirect\n0.250000 0.749999 0.499999 Al\n0.500000 0.500000 -0.000001 Al\n0.000000 0.000000 0.000000 Zn\n0.398579 0.378870 0.266233 Se\n0.112638 0.601420 0.733766 Se\n0.621129 0.132346 0.733766 Se\n0.867653 0.887361 0.266232 Se\n",
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"volume": 170.719070901273,
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"formula_full": "Al2 Zn1 Se4",
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},
{
"id": "jvasp-102804",
"created_at": "2022-09-04T14:37:06.415678Z",
"updated_at": "2022-09-04T14:37:06.415733Z",
"structure_string": "Al2 Zn1 Se4\n1.0\n3.861391 -0.000000 0.000000\n0.000000 6.469926 0.038431\n0.000000 0.001396 6.888171\nAl Zn Se\n2 1 4\ndirect\n0.500000 0.521040 0.171733 Al\n0.500000 0.972446 0.851125 Al\n-0.000000 0.512236 0.651715 Zn\n-0.000000 0.893232 0.646031 Se\n0.500000 0.882242 0.178129 Se\n0.500000 0.364611 0.841588 Se\n-0.000000 0.354197 0.326328 Se\n",
"nsites": 7,
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"elements": [
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"density": 4.199557630075123,
"density_atomic": 0.04067724669923048,
"volume": 172.08637673435317,
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"formula_full": "Al2 Zn1 Se4",
"formula_reduced": "Al2ZnSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 6
},
{
"id": "jvasp-35236",
"created_at": "2022-09-04T14:38:04.830155Z",
"updated_at": "2022-09-04T14:38:04.830174Z",
"structure_string": "Al1 Si1\n1.0\n3.199908 0.000000 -0.000000\n0.000000 3.199908 0.000000\n0.000000 0.000000 3.199908\nAl Si\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Si\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Al-Si",
"density": 2.790797610911487,
"density_atomic": 0.061040420834937284,
"volume": 32.76517384125363,
"volume_molar": 9.865824444894962,
"formula_full": "Al1 Si1",
"formula_reduced": "AlSi",
"formula_anonymous": "AB",
"energy_above_hull": 1.7736206999999995,
"spacegroup": 221
},
{
"id": "jvasp-109791",
"created_at": "2022-09-04T14:38:27.288475Z",
"updated_at": "2022-09-04T14:38:27.288511Z",
"structure_string": "Al4 Si1\n1.0\n2.845442 -0.001802 11.202147\n1.398964 2.477790 11.202147\n-0.003089 -0.001802 11.557881\nAl Si\n4 1\ndirect\n0.602130 0.602133 0.602134 Al\n0.200988 0.200989 0.200989 Al\n0.799009 0.799013 0.799013 Al\n0.397866 0.397868 0.397869 Al\n0.000000 0.000000 0.000000 Si\n",
"nsites": 5,
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"volume": 81.63191161389938,
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"formula_full": "Al4 Si1",
"formula_reduced": "Al4Si",
"formula_anonymous": "AB4",
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"spacegroup": 166
},
{
"id": "jvasp-16856",
"created_at": "2022-09-04T14:38:19.168461Z",
"updated_at": "2022-09-04T14:38:19.168500Z",
"structure_string": "Sm2 Al2 Si2\n1.0\n4.034301 0.000000 -1.117480\n-0.309535 4.022410 -1.117480\n0.005740 0.006199 7.861740\nSm Al Si\n2 2 2\ndirect\n0.329383 0.829384 0.658767 Sm\n0.579383 0.579384 0.158767 Sm\n0.913311 0.413312 0.826624 Al\n0.163311 0.163312 0.326624 Al\n0.997702 0.997704 0.995408 Si\n0.747703 0.247704 0.495408 Si\n",
"nsites": 6,
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"elements": [
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"density": 5.345313286985351,
"density_atomic": 0.04700972557122037,
"volume": 127.63316371438754,
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"formula_full": "Sm2 Al2 Si2",
"formula_reduced": "SmAlSi",
"formula_anonymous": "ABC",
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"spacegroup": 109
},
{
"id": "jvasp-15748",
"created_at": "2022-09-04T14:36:10.220065Z",
"updated_at": "2022-09-04T14:36:10.220095Z",
"structure_string": "Sm1 Al2 Si2\n1.0\n2.118352 -3.669093 0.000000\n2.118352 3.669093 -0.000000\n0.000000 0.000000 6.739725\nSm Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.643473 Al\n0.333333 0.666667 0.356526 Al\n0.666667 0.333333 0.264949 Si\n0.333333 0.666667 0.735050 Si\n",
"nsites": 5,
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"density": 4.128743772144972,
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"volume": 104.76808823226916,
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"formula_full": "Sm1 Al2 Si2",
"formula_reduced": "Sm(AlSi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-15255",
"created_at": "2022-09-04T14:36:58.617240Z",
"updated_at": "2022-09-04T14:36:58.617266Z",
"structure_string": "Sr1 Al1 Si1\n1.0\n2.139132 -3.705085 -0.000000\n2.139132 3.705085 -0.000000\n-0.000000 0.000000 4.728756\nSr Al Si\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666666 0.333333 0.500000 Al\n0.333333 0.666666 0.500000 Si\n",
"nsites": 3,
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"elements": [
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"density": 3.160974269214938,
"density_atomic": 0.040022903652572266,
"volume": 74.95708022691628,
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"formula_full": "Sr1 Al1 Si1",
"formula_reduced": "SrAlSi",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-15728",
"created_at": "2022-09-04T14:37:16.111441Z",
"updated_at": "2022-09-04T14:37:16.111467Z",
"structure_string": "Sr3 Al2 Si2\n1.0\n4.126266 -0.000000 -0.857079\n-0.241644 4.676666 -1.163358\n-0.048318 0.027786 10.128538\nSr Al Si\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Sr\n0.814573 0.814573 0.629145 Sr\n0.185429 0.185429 0.370856 Sr\n0.066993 0.566993 0.133986 Al\n0.933009 0.433009 0.866014 Al\n0.640085 0.640084 0.280168 Si\n0.359917 0.359917 0.719832 Si\n",
"nsites": 7,
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],
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"density": 3.169800208305856,
"density_atomic": 0.035824397614494755,
"volume": 195.39756328429542,
"volume_molar": 16.810166146557638,
"formula_full": "Sr3 Al2 Si2",
"formula_reduced": "Sr3(AlSi)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.2243116757142856,
"spacegroup": 71
},
{
"id": "jvasp-15700",
"created_at": "2022-09-04T14:36:18.102159Z",
"updated_at": "2022-09-04T14:36:18.102187Z",
"structure_string": "Sr1 Al2 Si2\n1.0\n2.110772 -3.655965 0.000000\n2.110772 3.655965 -0.000000\n0.000000 -0.000000 7.430942\nSr Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333332 0.372639 Al\n0.333332 0.666667 0.627361 Al\n0.666667 0.333332 0.724998 Si\n0.333332 0.666667 0.275002 Si\n",
"nsites": 5,
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"formula_full": "Sr1 Al2 Si2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-106728",
"created_at": "2022-09-04T14:36:47.998664Z",
"updated_at": "2022-09-04T14:36:47.998679Z",
"structure_string": "Ta3 Al3 Si3\n1.0\n4.916227 0.000000 0.000000\n-2.458113 4.257578 0.000000\n0.000000 0.000000 6.774232\nTa Al Si\n3 3 3\ndirect\n0.035693 0.517846 0.500000 Ta\n0.482155 0.517846 0.166667 Ta\n0.482155 0.964308 0.833333 Ta\n0.348704 0.174352 0.500000 Al\n0.825648 0.174352 0.166667 Al\n0.825649 0.651297 0.833333 Al\n0.690486 0.845243 0.500000 Si\n0.154758 0.845243 0.166667 Si\n0.154758 0.309516 0.833333 Si\n",
"nsites": 9,
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"density": 8.291921867358266,
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"volume": 141.79293976894843,
"volume_molar": 9.487744911808992,
"formula_full": "Ta3 Al3 Si3",
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"spacegroup": 153
},
{
"id": "jvasp-16239",
"created_at": "2022-09-04T14:37:42.198591Z",
"updated_at": "2022-09-04T14:37:42.198613Z",
"structure_string": "Tb1 Al2 Si2\n1.0\n2.111407 -3.657064 -0.000000\n2.111407 3.657064 0.000000\n-0.000000 0.000000 6.614722\nTb Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.666667 0.333334 0.645571 Al\n0.333334 0.666667 0.354429 Al\n0.666667 0.333334 0.260326 Si\n0.333334 0.666667 0.739673 Si\n",
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"formula_full": "Tb1 Al2 Si2",
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"spacegroup": 164
}
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}