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{
"id": "jvasp-107631",
"created_at": "2022-09-04T14:36:53.710300Z",
"updated_at": "2022-09-04T14:36:53.710320Z",
"structure_string": "Rb3 Sc1 Br6\n1.0\n7.093460 -0.000000 4.095411\n2.364487 6.687779 4.095411\n-0.000000 -0.000000 8.190823\nRb Sc Br\n3 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.772313 0.227687 0.227686 Br\n0.227687 0.227687 0.772313 Br\n0.227687 0.772313 0.772313 Br\n0.227687 0.772313 0.227686 Br\n0.772313 0.227687 0.772313 Br\n0.772314 0.772313 0.227686 Br\n",
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{
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"structure_string": "Na6 Sb2\n1.0\n2.668617 -4.622181 0.000000\n2.668617 4.622181 0.000000\n0.000000 0.000000 9.491715\nNa Sb\n6 2\ndirect\n0.333334 0.666668 0.082540 Na\n0.666668 0.333334 0.582539 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.333334 0.666668 0.417460 Na\n0.666668 0.333334 0.917460 Na\n0.666668 0.333334 0.250000 Sb\n0.333334 0.666668 0.750000 Sb\n",
"nsites": 8,
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{
"id": "jvasp-101459",
"created_at": "2022-09-04T14:36:46.055090Z",
"updated_at": "2022-09-04T14:36:46.055117Z",
"structure_string": "Mg6 Si1 Sn2\n1.0\n6.071263 0.006297 -5.410471\n-0.612500 4.460798 -6.771971\n0.002982 -0.006297 8.132246\nMg Si Sn\n6 1 2\ndirect\n0.237010 0.500000 0.737011 Mg\n0.917246 0.160004 0.757243 Mg\n0.597239 0.839996 0.757243 Mg\n0.762989 0.500001 0.262990 Mg\n0.402760 0.160004 0.242757 Mg\n0.082753 0.839996 0.242758 Mg\n0.000000 0.000000 0.000000 Si\n0.666222 0.666223 0.000000 Sn\n0.333778 0.333778 0.000000 Sn\n",
"nsites": 9,
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"density_atomic": 0.04089673968016397,
"volume": 220.06644222461685,
"volume_molar": 14.725234351433892,
"formula_full": "Mg6 Si1 Sn2",
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"spacegroup": 71
},
{
"id": "jvasp-106559",
"created_at": "2022-09-04T14:36:46.956927Z",
"updated_at": "2022-09-04T14:36:46.956937Z",
"structure_string": "Mg1 Hg5\n1.0\n6.157608 -0.000000 0.000000\n-3.078804 5.332645 0.000000\n-0.000000 0.000000 4.640591\nMg Hg\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.689348 0.500000 Hg\n0.689348 0.000000 0.500000 Hg\n0.310652 0.310651 0.500000 Hg\n0.666667 0.333333 -0.000000 Hg\n0.333334 0.666666 -0.000000 Hg\n",
"nsites": 6,
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"elements": [
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"density": 11.194362257255332,
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"volume": 152.38001233653267,
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"formula_full": "Mg1 Hg5",
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"spacegroup": 189
},
{
"id": "jvasp-105008",
"created_at": "2022-09-04T14:36:46.601521Z",
"updated_at": "2022-09-04T14:36:46.601543Z",
"structure_string": "K2 Tl2 Cl6\n1.0\n6.767852 -0.000000 3.907421\n2.255951 6.380793 3.907421\n-0.000000 -0.000000 7.814843\nK Tl Cl\n2 2 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.762731 0.237269 0.237269 Cl\n0.237269 0.237269 0.762731 Cl\n0.237269 0.762731 0.762731 Cl\n0.237269 0.762731 0.237269 Cl\n0.762731 0.237269 0.762731 Cl\n0.762731 0.762731 0.237269 Cl\n",
"nsites": 10,
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"elements": [
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],
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"volume": 337.47823281052166,
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"formula_full": "K2 Tl2 Cl6",
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"spacegroup": 225
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{
"id": "jvasp-101416",
"created_at": "2022-09-04T14:36:53.662995Z",
"updated_at": "2022-09-04T14:36:53.663015Z",
"structure_string": "Tl1 Zn3\n1.0\n4.303371 -0.000000 -0.000000\n-0.000000 4.303371 -0.000000\n-0.000000 -0.000000 4.303371\nTl Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n",
"nsites": 4,
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"volume": 79.69413599927574,
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"spacegroup": 221
},
{
"id": "jvasp-8710",
"created_at": "2022-09-04T14:36:51.796912Z",
"updated_at": "2022-09-04T14:36:51.796939Z",
"structure_string": "Ba4 Cu4\n1.0\n2.239961 -3.879726 -0.000000\n2.239961 3.879726 0.000000\n-0.000000 0.000000 16.229911\nBa Cu\n4 4\ndirect\n0.333333 0.666667 0.878342 Ba\n0.666667 0.333333 0.378342 Ba\n0.666667 0.333333 0.121658 Ba\n0.333333 0.666667 0.621658 Ba\n0.000000 0.000000 0.750000 Cu\n0.000000 0.000000 0.250000 Cu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n",
"nsites": 8,
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"volume": 282.0899709526499,
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"formula_full": "Ba4 Cu4",
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"formula_anonymous": "AB",
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"spacegroup": 194
},
{
"id": "jvasp-106897",
"created_at": "2022-09-04T14:36:51.299535Z",
"updated_at": "2022-09-04T14:36:51.299562Z",
"structure_string": "Na2 La1 Cu1 Cl6\n1.0\n6.394494 -0.000000 3.691863\n2.131498 6.028787 3.691863\n-0.000000 -0.000000 7.383726\nNa La Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cu\n0.737753 0.262247 0.262247 Cl\n0.262247 0.262247 0.737753 Cl\n0.262247 0.737754 0.737753 Cl\n0.262247 0.737754 0.262246 Cl\n0.737753 0.262247 0.737753 Cl\n0.737753 0.737754 0.262246 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-Cu-La-Na",
"density": 2.690163525296076,
"density_atomic": 0.035130821321589165,
"volume": 284.6503333485869,
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"formula_full": "Na2 La1 Cu1 Cl6",
"formula_reduced": "Na2LaCuCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-14691",
"created_at": "2022-09-04T14:36:51.705557Z",
"updated_at": "2022-09-04T14:36:51.705567Z",
"structure_string": "Ce1 Zn5\n1.0\n2.690064 -4.659327 0.000000\n2.690064 4.659327 -0.000000\n0.000000 0.000000 4.250048\nCe Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 -0.000001 0.500000 Zn\n0.333332 0.666666 0.000000 Zn\n0.666666 0.333332 0.000000 Zn\n-0.000001 0.500000 0.500000 Zn\n0.499999 0.499999 0.500000 Zn\n",
"nsites": 6,
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"density": 7.281251674649167,
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"formula_full": "Ce1 Zn5",
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},
{
"id": "jvasp-18629",
"created_at": "2022-09-04T14:36:59.484603Z",
"updated_at": "2022-09-04T14:36:59.484618Z",
"structure_string": "Ba2 Tl4\n1.0\n2.666730 -4.618911 -0.000000\n2.666730 4.618911 0.000000\n0.000000 0.000000 8.520733\nBa Tl\n2 4\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.454878 Tl\n0.666667 0.333333 0.954878 Tl\n0.666667 0.333333 0.545122 Tl\n0.333333 0.666667 0.045122 Tl\n",
"nsites": 6,
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},
{
"id": "jvasp-107308",
"created_at": "2022-09-04T14:37:00.814445Z",
"updated_at": "2022-09-04T14:37:00.814471Z",
"structure_string": "Na5 Br4 Cl1\n1.0\n4.120071 -0.002870 -14.407379\n-0.083715 4.119222 -14.407379\n0.002815 0.002870 14.984911\nNa Br Cl\n5 4 1\ndirect\n0.800144 0.800143 0.000000 Na\n0.199856 0.199856 0.000000 Na\n0.596188 0.596187 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.403813 0.403812 0.000000 Na\n0.901450 0.901449 0.000000 Br\n0.301165 0.301165 0.000000 Br\n0.698836 0.698835 0.000000 Br\n0.098551 0.098551 0.000000 Br\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 10,
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"formula_full": "Na5 Br4 Cl1",
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"formula_anonymous": "AB4C5",
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"spacegroup": 139
},
{
"id": "jvasp-38057",
"created_at": "2022-09-04T14:37:54.653288Z",
"updated_at": "2022-09-04T14:37:54.653307Z",
"structure_string": "Rb2 Na1 Bi1 Cl6\n1.0\n0.000000 5.376642 5.376642\n5.376642 -0.000000 5.376642\n5.376642 5.376642 -0.000000\nRb Na Bi Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.251070 0.748929 0.748929 Cl\n0.251070 0.748929 0.251070 Cl\n0.748929 0.251070 0.748929 Cl\n0.748929 0.748929 0.251070 Cl\n0.251070 0.251070 0.748929 Cl\n0.748929 0.251070 0.251070 Cl\n",
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}