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{
"id": "jvasp-100319",
"created_at": "2022-09-04T14:38:39.584967Z",
"updated_at": "2022-09-04T14:38:39.584999Z",
"structure_string": "Yb2 Al2 Cu2\n1.0\n4.739420 0.010761 -2.499910\n-1.660950 4.359798 -2.635371\n0.028654 -0.010761 5.358249\nYb Al Cu\n2 2 2\ndirect\n0.382204 0.132205 0.250000 Yb\n0.617795 0.867796 0.750000 Yb\n0.000000 0.500000 0.000000 Al\n-0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n",
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{
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"updated_at": "2022-09-04T14:38:47.114103Z",
"structure_string": "Ba1 Sn1 F1\n1.0\n5.558715 0.000000 0.000000\n-2.779358 4.813989 -0.000000\n0.000000 -0.000000 3.655653\nBa Sn F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666668 0.333334 0.000000 Sn\n0.333334 0.666668 0.000000 F\n",
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{
"id": "jvasp-120942",
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"updated_at": "2022-09-04T14:38:51.101057Z",
"structure_string": "Ca2 Br1\n1.0\n5.596199 0.000000 1.781338\n0.000000 3.768932 0.000000\n2.512786 0.000000 6.800056\nCa Br\n2 1\ndirect\n-0.032258 0.000000 -0.034183 Ca\n-0.034410 0.000000 0.466901 Ca\n0.466668 0.000000 -0.032718 Br\n",
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"elements": [
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"volume": 126.55450048313787,
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"formula_full": "Ca2 Br1",
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"spacegroup": 65
},
{
"id": "jvasp-36185",
"created_at": "2022-09-04T14:37:16.912185Z",
"updated_at": "2022-09-04T14:37:16.912198Z",
"structure_string": "Bi1 I3\n1.0\n4.075183 4.075183 0.000000\n4.075183 0.000000 -4.075183\n0.000000 4.075183 -4.075183\nBi I\n1 3\ndirect\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 I\n0.750000 0.750000 0.750000 I\n0.500000 0.500000 0.500000 I\n",
"nsites": 4,
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"elements": [
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"density": 7.23443007109375,
"density_atomic": 0.02955212042775834,
"volume": 135.35407754506832,
"volume_molar": 20.378032685408915,
"formula_full": "Bi1 I3",
"formula_reduced": "BiI3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.1274525,
"spacegroup": 225
},
{
"id": "jvasp-101663",
"created_at": "2022-09-04T14:36:40.651595Z",
"updated_at": "2022-09-04T14:36:40.651623Z",
"structure_string": "Ba8 Pd2\n1.0\n8.018339 -0.000000 4.629390\n2.672780 7.559763 4.629390\n-0.000000 -0.000000 9.258781\nBa Pd\n8 2\ndirect\n0.380813 0.380813 0.380813 Ba\n0.380813 0.380813 0.857560 Ba\n0.380813 0.857560 0.380813 Ba\n0.869187 0.869186 0.392440 Ba\n0.869187 0.869186 0.869187 Ba\n0.857560 0.380813 0.380813 Ba\n0.869187 0.392440 0.869187 Ba\n0.392440 0.869186 0.869187 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ba-Pd",
"density": 3.8802205923851734,
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"volume": 561.2371436821641,
"volume_molar": 33.798490789943365,
"formula_full": "Ba8 Pd2",
"formula_reduced": "Ba4Pd",
"formula_anonymous": "AB4",
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"spacegroup": 227
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{
"id": "jvasp-101537",
"created_at": "2022-09-04T14:36:35.434964Z",
"updated_at": "2022-09-04T14:36:35.434974Z",
"structure_string": "Ac2 Mg6\n1.0\n7.188754 -0.000000 0.000000\n-3.594377 6.225643 0.000000\n0.000000 0.000000 5.258136\nAc Mg\n2 6\ndirect\n0.666666 0.333333 0.250000 Ac\n0.333333 0.666666 0.750001 Ac\n0.151814 0.303629 0.250000 Mg\n0.151813 0.848186 0.250000 Mg\n0.696370 0.848186 0.250000 Mg\n0.303629 0.151814 0.750001 Mg\n0.848185 0.151814 0.750001 Mg\n0.848185 0.696371 0.750001 Mg\n",
"nsites": 8,
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"elements": [
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"formula_full": "Ac2 Mg6",
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{
"id": "jvasp-87240",
"created_at": "2022-09-04T14:35:51.489589Z",
"updated_at": "2022-09-04T14:35:51.489617Z",
"structure_string": "Rb6 Mg6 F18\n1.0\n6.854623 0.000000 -0.000000\n-3.427312 5.936278 0.000000\n-0.000000 -0.000000 14.191360\nRb Mg F\n6 6 18\ndirect\n0.333333 0.666667 0.139453 Rb\n0.333333 0.666667 0.360547 Rb\n0.666667 0.333333 0.860547 Rb\n0.666667 0.333333 0.639453 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.842112 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.157888 Mg\n0.333333 0.666667 0.657888 Mg\n0.666667 0.333333 0.342112 Mg\n0.543732 0.087465 0.250000 F\n0.912534 0.456267 0.250000 F\n0.456267 0.543733 0.750000 F\n0.087466 0.543733 0.750000 F\n0.865498 0.134502 0.915096 F\n0.134502 0.269005 0.084904 F\n0.269005 0.134502 0.584904 F\n0.134502 0.269005 0.415096 F\n0.730995 0.865498 0.415096 F\n0.456268 0.912535 0.750000 F\n0.865498 0.134502 0.584904 F\n0.134502 0.865498 0.084904 F\n0.269005 0.134502 0.915096 F\n0.865498 0.730995 0.915096 F\n0.730995 0.865498 0.084904 F\n0.543733 0.456267 0.250000 F\n0.134502 0.865498 0.415096 F\n0.865498 0.730995 0.584904 F\n",
"nsites": 30,
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"density": 2.8773405829189023,
"density_atomic": 0.051951660430401225,
"volume": 577.4598877391128,
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"formula_full": "Rb6 Mg6 F18",
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"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-26354",
"created_at": "2022-09-04T14:37:38.431427Z",
"updated_at": "2022-09-04T14:37:38.431446Z",
"structure_string": "Ba2 Zn2 S2 O2\n1.0\n3.798708 -0.000000 -1.170840\n0.000000 6.156380 -0.000000\n0.013904 0.000000 6.792848\nBa Zn S O\n2 2 2 2\ndirect\n0.607290 0.250000 0.214581 Ba\n0.392708 0.750000 0.785419 Ba\n0.098929 0.750000 0.197857 Zn\n0.901071 0.250000 0.802143 Zn\n0.694289 0.750000 0.388577 S\n0.305711 0.250000 0.611424 S\n-0.000000 0.500000 -0.000000 O\n-0.000000 0.000000 -0.000000 O\n",
"nsites": 8,
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"elements": [
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"S",
"O"
],
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"density": 5.239866088372276,
"density_atomic": 0.050327210257452945,
"volume": 158.95973488447598,
"volume_molar": 11.965973733082459,
"formula_full": "Ba2 Zn2 S2 O2",
"formula_reduced": "BaZnSO",
"formula_anonymous": "ABCD",
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"spacegroup": 63
},
{
"id": "jvasp-115193",
"created_at": "2022-09-04T14:38:45.575178Z",
"updated_at": "2022-09-04T14:38:45.575211Z",
"structure_string": "Li1 I2\n1.0\n3.319531 0.047806 -0.114582\n0.084986 -6.000979 -0.049771\n-0.166907 0.038151 -4.823450\nLi I\n1 2\ndirect\n0.935914 0.936068 0.878367 Li\n0.435872 0.935843 0.378359 I\n0.936362 0.435905 0.878366 I\n",
"nsites": 3,
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"elements": [
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"volume": 96.22591781056175,
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"formula_full": "Li1 I2",
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"spacegroup": 47
},
{
"id": "jvasp-85534",
"created_at": "2022-09-04T14:35:46.694978Z",
"updated_at": "2022-09-04T14:35:46.695005Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256782 0.000057 1.001664\n1.175193 8.154535 4.553146\n-0.068603 -0.168781 9.838541\nPb Se Br\n4 1 6\ndirect\n0.004763 -0.005843 -0.008378 Pb\n0.257282 0.499335 0.981038 Pb\n0.495642 0.533861 0.470032 Pb\n0.765441 0.010708 0.453529 Pb\n0.968955 0.747067 0.310186 Se\n0.359720 0.119184 0.156534 Br\n0.632567 0.819819 0.910330 Br\n0.120845 0.176384 0.576974 Br\n0.888207 0.401980 0.816746 Br\n0.301946 0.762737 0.628534 Br\n0.682066 0.401050 0.229834 Br\n",
"nsites": 11,
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"elements": [
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],
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"density": 6.67386188053753,
"density_atomic": 0.03187034253452526,
"volume": 345.14847112432693,
"volume_molar": 18.895751601904475,
"formula_full": "Pb4 Se1 Br6",
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"formula_anonymous": "AB4C6",
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"spacegroup": 8
},
{
"id": "jvasp-33182",
"created_at": "2022-09-04T14:38:10.787709Z",
"updated_at": "2022-09-04T14:38:10.787733Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256743 -0.000251 1.001800\n1.174942 8.644123 4.554686\n0.030786 0.049527 9.411794\nPb Se Br\n4 1 6\ndirect\n-0.008620 0.008964 0.005333 Pb\n0.230513 0.547126 0.988879 Pb\n0.500421 0.530607 0.465712 Pb\n0.738583 0.019597 0.500097 Pb\n0.027093 0.690449 0.252465 Se\n0.363555 0.090385 0.179614 Br\n0.636301 0.844047 0.880365 Br\n0.107772 0.183822 0.597559 Br\n0.875114 0.423724 0.823059 Br\n0.313817 0.770854 0.598406 Br\n0.694063 0.372107 0.236807 Br\n",
"nsites": 11,
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],
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"volume": 345.14878820688875,
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"formula_full": "Pb4 Se1 Br6",
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{
"id": "jvasp-81295",
"created_at": "2022-09-04T14:36:48.582434Z",
"updated_at": "2022-09-04T14:36:48.582454Z",
"structure_string": "Ca1 Sc1 Hg2\n1.0\n-11.372141 2.284043 -2.835880\n-7.561020 0.119952 0.806698\n-6.124522 4.182979 -1.681387\nCa Sc Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 -0.000000 Sc\n0.698082 0.035110 0.035110 Hg\n0.301919 -0.035110 -0.035110 Hg\n",
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}