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{
"id": "jvasp-94387",
"created_at": "2022-09-04T14:36:14.628542Z",
"updated_at": "2022-09-04T14:36:14.628580Z",
"structure_string": "Mg4 Zn2\n1.0\n3.168088 0.000000 0.000000\n-1.584043 2.743643 0.000000\n-0.000000 -0.000000 13.891714\nMg Zn\n4 2\ndirect\n0.666668 0.333333 0.906970 Mg\n0.666668 0.333333 0.593030 Mg\n0.333334 0.666666 0.406970 Mg\n0.333334 0.666666 0.093030 Mg\n0.333334 0.666666 0.750000 Zn\n0.666668 0.333333 0.250000 Zn\n",
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{
"id": "jvasp-94389",
"created_at": "2022-09-04T14:36:20.992020Z",
"updated_at": "2022-09-04T14:36:20.992051Z",
"structure_string": "Mg4 Zn2\n1.0\n3.163233 0.000000 0.000000\n-1.581616 2.739440 0.000000\n0.000000 -0.000000 13.924257\nMg Zn\n4 2\ndirect\n0.333332 0.666667 0.500000 Mg\n0.000000 0.000000 0.313915 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.686085 Mg\n0.333332 0.666667 0.157226 Zn\n0.333332 0.666667 0.842774 Zn\n",
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{
"id": "jvasp-81245",
"created_at": "2022-09-04T14:37:11.991665Z",
"updated_at": "2022-09-04T14:37:11.991686Z",
"structure_string": "Li1 Cu1 Ag2\n1.0\n-8.662078 -0.000000 -5.001052\n-9.045142 -0.002435 5.664541\n-5.901259 8.889812 0.219175\nLi Cu Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Cu\n0.745827 0.000000 0.000000 Ag\n0.254173 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"density": 0.5668935211455188,
"density_atomic": 0.004770976211518872,
"volume": 838.4028388870489,
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"formula_full": "Li1 Cu1 Ag2",
"formula_reduced": "LiCuAg2",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-120917",
"created_at": "2022-09-04T14:38:53.915224Z",
"updated_at": "2022-09-04T14:38:53.915249Z",
"structure_string": "Tl1 Br4 O1\n1.0\n-4.244674 4.244673 2.063918\n4.244674 -4.244673 2.063918\n4.244673 4.244674 -2.063918\nTl Br O\n1 4 1\ndirect\n-0.017685 -0.017685 -0.000000 Tl\n0.118706 0.654185 0.808656 Br\n0.845528 0.310050 0.191344 Br\n0.654184 0.845528 0.535478 Br\n0.310050 0.118706 0.464521 Br\n0.482313 0.482313 -0.000000 O\n",
"nsites": 6,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-O-Tl",
"density": 6.0283825195164145,
"density_atomic": 0.040337617220408614,
"volume": 148.74453211292635,
"volume_molar": 14.929341827739712,
"formula_full": "Tl1 Br4 O1",
"formula_reduced": "TlBr4O",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.2731020866666669,
"spacegroup": 87
},
{
"id": "jvasp-14502",
"created_at": "2022-09-04T14:38:05.716826Z",
"updated_at": "2022-09-04T14:38:05.716842Z",
"structure_string": "Dy1 Cu1\n1.0\n3.450765 -0.000000 -0.000000\n0.000000 3.450765 -0.000000\n-0.000000 -0.000000 3.450765\nDy Cu\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500001 0.500001 0.500001 Cu\n",
"nsites": 2,
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"elements": [
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"volume": 41.090947295026446,
"volume_molar": 12.372773428619526,
"formula_full": "Dy1 Cu1",
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"formula_anonymous": "AB",
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"spacegroup": 221
},
{
"id": "jvasp-70787",
"created_at": "2022-09-04T14:36:08.641886Z",
"updated_at": "2022-09-04T14:36:08.641901Z",
"structure_string": "Be1 Ga2 Br1\n1.0\n3.423760 0.000000 0.000000\n0.000000 3.423760 0.000000\n0.000000 0.000000 7.027264\nBe Ga Br\n1 2 1\ndirect\n0.000000 0.000000 0.464410 Be\n0.000000 0.000000 0.087829 Ga\n0.500000 0.500000 0.273236 Ga\n0.500000 0.500000 0.674523 Br\n",
"nsites": 4,
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"elements": [
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"volume": 82.37451998470513,
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"formula_full": "Be1 Ga2 Br1",
"formula_reduced": "BeGa2Br",
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"spacegroup": 99
},
{
"id": "jvasp-66032",
"created_at": "2022-09-04T14:35:44.721950Z",
"updated_at": "2022-09-04T14:35:44.721978Z",
"structure_string": "Ba4 Ni1 Ge1\n1.0\n0.000000 4.839934 4.839934\n4.839934 0.000000 4.839934\n4.839934 4.839934 0.000000\nBa Ni Ge\n4 1 1\ndirect\n0.125773 0.624742 0.624742 Ba\n0.624742 0.624742 0.624742 Ba\n0.624742 0.125773 0.624742 Ba\n0.624742 0.624742 0.125773 Ba\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ge\n",
"nsites": 6,
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"Ge"
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"volume": 226.7505315888977,
"volume_molar": 22.75872697721947,
"formula_full": "Ba4 Ni1 Ge1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-79490",
"created_at": "2022-09-04T14:36:43.011580Z",
"updated_at": "2022-09-04T14:36:43.011608Z",
"structure_string": "Pb2 Se2\n1.0\n-4.301447 0.000000 0.000000\n0.000000 0.000000 -4.485391\n2.150723 -6.055524 -0.000000\nPb Se\n2 2\ndirect\n0.629732 0.750000 0.259464 Pb\n0.370269 0.250000 0.740535 Pb\n0.864921 0.750000 0.729839 Se\n0.135080 0.250000 0.270160 Se\n",
"nsites": 4,
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"elements": [
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"Se"
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"density": 8.134322880374594,
"density_atomic": 0.0342368167387706,
"volume": 116.83329178995497,
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"formula_full": "Pb2 Se2",
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"energy_above_hull": 0.2726670933333334,
"spacegroup": 63
},
{
"id": "jvasp-106616",
"created_at": "2022-09-04T14:36:45.877605Z",
"updated_at": "2022-09-04T14:36:45.877625Z",
"structure_string": "Yb2 Mg2\n1.0\n3.899448 -0.000000 0.000000\n0.000000 5.501144 0.000000\n0.000000 -0.000000 5.501134\nYb Mg\n2 2\ndirect\n-0.000000 0.749999 0.749854 Yb\n-0.000000 0.250000 0.250145 Yb\n0.500000 0.749999 0.249814 Mg\n0.500000 0.250000 0.750185 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
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"density": 5.553884579432334,
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"formula_full": "Yb2 Mg2",
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"spacegroup": 221
},
{
"id": "jvasp-25290",
"created_at": "2022-09-04T14:37:51.628206Z",
"updated_at": "2022-09-04T14:37:51.628226Z",
"structure_string": "B12\n1.0\n6.375829 1.562720 7.431867\n-1.054257 1.414903 2.341497\n-4.229890 -3.668154 -1.522701\nB\n12\ndirect\n0.603371 0.034725 0.212157 B\n0.011481 0.860047 0.087263 B\n0.981803 0.309685 0.897493 B\n0.387106 0.128289 0.750396 B\n0.188852 0.576979 0.053840 B\n0.753891 0.408777 0.411895 B\n0.741346 0.038555 0.634499 B\n0.474947 0.336969 0.430871 B\n0.046711 0.099462 0.671598 B\n0.157261 0.860041 0.524465 B\n0.451229 0.925100 0.536106 B\n0.218010 0.398324 0.783283 B\n",
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},
{
"id": "jvasp-122552",
"created_at": "2022-09-04T14:38:53.610649Z",
"updated_at": "2022-09-04T14:38:53.610664Z",
"structure_string": "Cd1 Sn7\n1.0\n6.619804 0.000000 -0.000000\n0.000000 6.619804 -0.000000\n-0.000000 0.000000 6.619804\nCd Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Cd\n0.247386 0.247386 0.747386 Sn\n0.000000 0.500000 0.000000 Sn\n0.247386 0.752613 0.252613 Sn\n0.500000 0.000000 0.000000 Sn\n0.752613 0.247386 0.252613 Sn\n0.500000 0.500000 0.500000 Sn\n0.752613 0.752613 0.747386 Sn\n",
"nsites": 8,
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"formula_full": "Cd1 Sn7",
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{
"id": "jvasp-78393",
"created_at": "2022-09-04T14:37:56.870115Z",
"updated_at": "2022-09-04T14:37:56.870140Z",
"structure_string": "Na1 S1\n1.0\n3.294134 -0.510526 0.598282\n0.404154 3.308870 0.598282\n-0.674709 -0.510526 3.279334\nNa S\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.499999 0.499999 0.499999 S\n",
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}