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{
"id": "jvasp-100323",
"created_at": "2022-09-04T14:36:38.420154Z",
"updated_at": "2022-09-04T14:36:38.420171Z",
"structure_string": "Y3 Mn3 Ga2 Si1\n1.0\n6.938162 -0.000000 -0.000000\n-3.469082 6.008625 0.000000\n-0.000000 0.000000 4.138747\nY Mn Ga Si\n3 3 2 1\ndirect\n0.577420 0.996969 0.500000 Y\n0.419550 0.422581 0.500000 Y\n0.003032 0.580450 0.500000 Y\n0.223473 0.989885 0.000000 Mn\n0.766412 0.776528 0.000000 Mn\n0.010116 0.233589 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666668 0.000000 Si\n",
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{
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"structure_string": "Cu4 H6 Cl2 O6\n1.0\n5.766728 0.016922 0.000000\n-0.287365 5.679112 0.000000\n0.000000 0.000000 6.147312\nCu H Cl O\n4 6 2 6\ndirect\n0.995749 0.520617 0.750000 Cu\n0.500001 0.500000 0.000000 Cu\n0.500001 0.500000 0.500000 Cu\n0.004252 0.479383 0.250000 Cu\n0.799421 0.191628 0.534980 H\n0.200581 0.808371 0.465020 H\n0.799421 0.191628 0.965020 H\n0.452259 0.165003 0.750000 H\n0.200581 0.808371 0.034980 H\n0.547742 0.834997 0.250000 H\n0.279278 0.113569 0.250000 Cl\n0.720723 0.886430 0.750000 Cl\n0.189592 0.636152 0.005177 O\n0.810410 0.363848 0.505177 O\n0.611104 0.676277 0.250000 O\n0.388897 0.323722 0.750000 O\n0.189592 0.636152 0.494823 O\n0.810410 0.363848 0.994823 O\n",
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"formula_full": "Cu4 H6 Cl2 O6",
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},
{
"id": "jvasp-48548",
"created_at": "2022-09-04T14:37:02.696048Z",
"updated_at": "2022-09-04T14:37:02.696070Z",
"structure_string": "Li3 V1 O3 F2\n1.0\n-3.551133 0.072439 0.532298\n1.604404 4.840224 -1.377210\n0.946268 -1.172596 -5.119167\nLi V O F\n3 1 3 2\ndirect\n0.168167 0.779900 0.533755 Li\n0.666024 0.442957 0.903449 Li\n0.819317 0.249442 0.405506 Li\n-0.008923 0.009309 -0.030441 V\n0.054927 0.306785 0.805769 O\n0.530669 0.006039 0.054180 O\n0.758297 0.782408 0.718568 O\n0.247439 0.123743 0.380546 F\n0.910344 0.585683 0.234924 F\n",
"nsites": 9,
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"elements": [
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],
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"density": 2.885544961850184,
"density_atomic": 0.09913470508943119,
"volume": 90.78556285491483,
"volume_molar": 6.074704872090273,
"formula_full": "Li3 V1 O3 F2",
"formula_reduced": "Li3VO3F2",
"formula_anonymous": "AB2C3D3",
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},
{
"id": "jvasp-107519",
"created_at": "2022-09-04T14:36:57.233289Z",
"updated_at": "2022-09-04T14:36:57.233317Z",
"structure_string": "Tb3 Mn3 Ga2 Ge1\n1.0\n6.946356 0.000000 0.000000\n-3.473178 6.015720 0.000000\n-0.000000 -0.000000 4.155404\nTb Mn Ga Ge\n3 3 2 1\ndirect\n0.246067 0.331842 0.500000 Tb\n0.085775 0.753933 0.500000 Tb\n0.668158 0.914225 0.500000 Tb\n0.888100 0.328250 -0.000000 Mn\n0.440151 0.111900 -0.000000 Mn\n0.671750 0.559849 -0.000000 Mn\n0.333333 0.666667 -0.000000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ga-Ge-Mn-Tb",
"density": 8.163649663015942,
"density_atomic": 0.051830405299051786,
"volume": 173.643249518727,
"volume_molar": 11.61893434028418,
"formula_full": "Tb3 Mn3 Ga2 Ge1",
"formula_reduced": "Tb3Mn3Ga2Ge",
"formula_anonymous": "AB2C3D3",
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"spacegroup": 174
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{
"id": "jvasp-106804",
"created_at": "2022-09-04T14:36:58.011502Z",
"updated_at": "2022-09-04T14:36:58.011512Z",
"structure_string": "Ho3 Er3 Mn1 Bi2\n1.0\n4.197214 0.000000 0.000000\n-0.000000 7.116699 4.108176\n-0.000000 0.000685 8.217331\nHo Er Mn Bi\n3 3 1 2\ndirect\n0.000000 0.232188 0.767812 Ho\n0.000000 0.767791 0.000011 Ho\n-0.000000 -0.000010 0.232209 Ho\n0.500000 0.611121 0.388879 Er\n0.500000 0.388861 0.000006 Er\n0.500000 0.999995 0.611139 Er\n0.500000 -0.000000 0.000000 Mn\n0.000000 0.333331 0.333343 Bi\n0.000000 0.666657 0.666670 Bi\n",
"nsites": 9,
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"elements": [
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],
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"density": 9.941668660516344,
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"formula_full": "Ho3 Er3 Mn1 Bi2",
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"formula_anonymous": "AB2C3D3",
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{
"id": "jvasp-56510",
"created_at": "2022-09-04T14:37:05.653620Z",
"updated_at": "2022-09-04T14:37:05.653642Z",
"structure_string": "Tm3 Mn3 Ga2 Si1\n1.0\n3.480118 -6.027741 -0.000000\n3.480118 6.027741 0.000000\n-0.000000 0.000000 3.877172\nTm Mn Ga Si\n3 3 2 1\ndirect\n0.407907 0.407907 0.500000 Tm\n0.000000 0.592093 0.500000 Tm\n0.592093 0.000000 0.500000 Tm\n0.220753 0.000000 0.000000 Mn\n0.000000 0.220753 0.000000 Mn\n0.779247 0.779247 0.000000 Mn\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Si\n",
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"Si"
],
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"density_atomic": 0.055328499581614336,
"volume": 162.66481231294225,
"volume_molar": 10.88433773830577,
"formula_full": "Tm3 Mn3 Ga2 Si1",
"formula_reduced": "Tm3Mn3Ga2Si",
"formula_anonymous": "AB2C3D3",
"energy_above_hull": 2.4616941915708805,
"spacegroup": 189
},
{
"id": "jvasp-54799",
"created_at": "2022-09-04T14:38:16.443776Z",
"updated_at": "2022-09-04T14:38:16.443809Z",
"structure_string": "Er3 Mn3 Ga2 Si1\n1.0\n3.491833 -6.048032 -0.000000\n3.491833 6.048032 -0.000000\n0.000000 0.000000 3.898021\nEr Mn Ga Si\n3 3 2 1\ndirect\n-0.000000 0.592121 0.500000 Er\n0.592121 -0.000000 0.500000 Er\n0.407879 0.407879 0.500000 Er\n0.219892 -0.000000 0.000000 Mn\n-0.000000 0.219892 0.000000 Mn\n0.780107 0.780107 0.000000 Mn\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Si\n",
"nsites": 9,
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"formula_full": "Er3 Mn3 Ga2 Si1",
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},
{
"id": "jvasp-109824",
"created_at": "2022-09-04T14:38:20.197384Z",
"updated_at": "2022-09-04T14:38:20.197398Z",
"structure_string": "Li3 V1 O3 F2\n1.0\n3.660295 -0.002281 -0.031646\n1.849956 4.071917 2.632490\n0.017658 0.702204 6.447686\nLi V O F\n3 1 3 2\ndirect\n0.145023 0.705704 0.553394 Li\n0.677682 0.644027 0.914674 Li\n0.810663 0.368306 0.419070 Li\n0.013842 0.021146 0.969830 V\n0.065042 0.863631 0.795252 O\n0.523426 0.944619 0.045659 O\n0.766122 0.468540 0.715935 O\n0.234657 0.520272 0.361813 F\n0.909817 0.171228 0.230627 F\n",
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},
{
"id": "jvasp-17940",
"created_at": "2022-09-04T14:38:15.312097Z",
"updated_at": "2022-09-04T14:38:15.312108Z",
"structure_string": "Dy3 Mn3 Ga2 Si1\n1.0\n3.516821 -6.091313 0.000000\n3.516821 6.091313 -0.000000\n0.000000 -0.000000 3.941760\nDy Mn Ga Si\n3 3 2 1\ndirect\n0.407886 0.000000 0.500000 Dy\n0.592114 0.592114 0.500000 Dy\n0.000000 0.407886 0.500000 Dy\n0.218326 0.218326 0.000000 Mn\n0.000000 0.781673 0.000000 Mn\n0.781673 0.000000 0.000000 Mn\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Si\n",
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{
"id": "jvasp-42812",
"created_at": "2022-09-04T14:36:10.222611Z",
"updated_at": "2022-09-04T14:36:10.222636Z",
"structure_string": "Li6 V2 O6 F4\n1.0\n5.297428 -0.091535 0.080437\n-2.206725 4.816792 -0.080437\n-1.024225 0.669926 7.863803\nLi V O F\n6 2 6 4\ndirect\n0.246530 0.428312 0.565387 Li\n0.427200 0.205370 0.928971 Li\n0.571689 0.753471 0.065388 Li\n0.794632 0.572800 0.428972 Li\n0.622028 0.029085 0.369662 Li\n0.970917 0.377973 0.869662 Li\n0.171083 0.175110 0.245767 V\n0.824891 0.828918 0.745766 V\n0.861439 0.876936 0.253790 O\n0.741955 0.579929 0.912836 O\n0.420073 0.258046 0.412836 O\n0.123064 0.138563 0.753790 O\n0.224115 0.404899 0.071173 O\n0.595102 0.775886 0.571172 O\n0.641777 0.018281 0.867103 F\n0.006230 0.621050 0.652031 F\n0.378952 0.993770 0.152031 F\n0.981721 0.358224 0.367103 F\n",
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"formula_full": "Li6 V2 O6 F4",
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{
"id": "jvasp-85463",
"created_at": "2022-09-04T14:35:55.211690Z",
"updated_at": "2022-09-04T14:35:55.211738Z",
"structure_string": "Os2 C6 I4 O6\n1.0\n6.515309 -0.045673 1.656954\n1.932037 6.222425 1.656954\n0.041577 0.030401 9.641290\nOs C I O\n2 6 4 6\ndirect\n0.429660 0.429660 0.726658 Os\n0.570341 0.570341 0.273341 Os\n0.584545 0.219160 0.865144 C\n0.743516 0.743516 0.278909 C\n0.219160 0.584545 0.865144 C\n0.415456 0.780841 0.134855 C\n0.256485 0.256485 0.721089 C\n0.780840 0.415456 0.134855 C\n0.742031 0.257970 0.499999 I\n0.681026 0.681026 0.736630 I\n0.257970 0.742031 0.499999 I\n0.318975 0.318975 0.263369 I\n0.909711 0.312920 0.056467 O\n0.312920 0.909712 0.056467 O\n0.849480 0.849481 0.275961 O\n0.687081 0.090289 0.943532 O\n0.090289 0.687081 0.943532 O\n0.150521 0.150520 0.724038 O\n",
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{
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"created_at": "2022-09-04T14:38:02.252145Z",
"updated_at": "2022-09-04T14:38:02.252164Z",
"structure_string": "Y3 Al3 Ni1 Ge2\n1.0\n3.486058 -6.038030 0.000000\n3.486058 6.038030 0.000000\n0.000000 0.000000 4.164817\nY Al Ni Ge\n3 3 1 2\ndirect\n0.402869 0.000000 0.000000 Y\n0.597131 0.597131 0.000000 Y\n0.000000 0.402869 0.000000 Y\n0.000000 0.772202 0.500000 Al\n0.227798 0.227798 0.500000 Al\n0.772202 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n",
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],
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}
]
}