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{
"id": "mp-1079782",
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"structure_string": "Cu1 N6 Cl2\n1.0\n-2.970762 2.970762 3.390884\n2.970762 -2.970762 3.390884\n2.970762 2.970762 -3.390884\nCu N Cl\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.776270 0.223730 0.000000 N\n0.776270 0.776270 0.552539 N\n0.223730 0.223730 0.447461 N\n0.223730 0.776270 0.000000 N\n0.715111 0.715111 0.000000 N\n0.284889 0.284889 0.000000 N\n0.250000 0.750000 0.500000 Cl\n0.750000 0.250000 0.500000 Cl\n",
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{
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{
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"structure_string": "Ba1 Pt5\n1.0\n2.817317 -4.879737 0.000000\n2.817317 4.879737 0.000000\n0.000000 0.000000 4.353104\nBa Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333333 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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"elements": [
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"density": 15.43776264104287,
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"volume": 119.69091038033527,
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"formula_full": "Ba1 Pt5",
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"spacegroup": 191
},
{
"id": "mp-867369",
"created_at": "2022-09-04T14:46:17.090931Z",
"structure_string": "Tc2 F6\n1.0\n3.346844 -5.823627 0.000000\n3.346844 5.823627 0.000000\n0.000000 0.000000 3.070349\nTc F\n2 6\ndirect\n0.333555 0.666445 0.500000 Tc\n0.648396 0.351604 0.000000 Tc\n0.215891 0.784109 0.000000 F\n0.213283 0.422738 0.000000 F\n0.577262 0.786717 0.000000 F\n0.789012 0.210988 0.500000 F\n0.809349 0.588486 0.500000 F\n0.411514 0.190651 0.500000 F\n",
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"density": 4.30081348571079,
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"volume": 119.6869390089904,
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"formula_full": "Tc2 F6",
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"spacegroup": 38
},
{
"id": "mp-978829",
"created_at": "2022-09-04T14:46:35.328690Z",
"structure_string": "Sm3 Hf1\n1.0\n-2.471504 2.471504 4.898396\n2.471504 -2.471504 4.898396\n2.471504 2.471504 -4.898396\nSm Hf\n3 1\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Hf\n",
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"volume": 119.68411657326034,
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"formula_full": "Sm3 Hf1",
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{
"id": "mp-1025236",
"created_at": "2022-09-04T14:39:12.946623Z",
"structure_string": "Sc1 Ti2 Ga4\n1.0\n-3.312915 3.312915 2.725937\n3.312915 -3.312915 2.725937\n3.312915 3.312915 -2.725937\nSc Ti Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.750000 0.500000 Ti\n0.750000 0.250000 0.500000 Ti\n0.299928 0.299928 0.599855 Ga\n0.700072 0.700072 0.400145 Ga\n0.700072 0.299928 0.000000 Ga\n0.299928 0.700072 0.000000 Ga\n",
"nsites": 7,
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"volume": 119.67305901068048,
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"formula_full": "Sc1 Ti2 Ga4",
"formula_reduced": "Sc(TiGa2)2",
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"spacegroup": 139
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{
"id": "mp-1247754",
"created_at": "2022-09-04T14:40:59.694658Z",
"structure_string": "Ca3 U1 N4\n1.0\n5.646741 0.000000 3.992848\n2.757608 3.457908 8.078699\n-0.065762 0.000000 6.082274\nCa U N\n3 1 4\ndirect\n0.250000 0.500000 0.000000 Ca\n0.750000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 N\n0.201803 0.000000 0.596393 N\n0.000000 0.500000 0.500000 N\n0.798197 0.000000 0.403607 N\n",
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"volume": 119.66990948485338,
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"formula_full": "Ca3 U1 N4",
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{
"id": "mp-1094458",
"created_at": "2022-09-04T14:44:11.870255Z",
"structure_string": "Mg4 Zn2\n1.0\n1.531882 5.800778 0.000000\n-1.531882 5.800778 0.000000\n0.000000 1.915781 6.733536\nMg Zn\n4 2\ndirect\n0.301365 0.301365 0.155468 Mg\n0.025264 0.025264 0.218592 Mg\n0.974736 0.974736 0.781408 Mg\n0.698635 0.698635 0.844532 Mg\n0.641550 0.641550 0.474361 Zn\n0.358450 0.358450 0.525639 Zn\n",
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"volume": 119.66984821204063,
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"formula_full": "Mg4 Zn2",
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"spacegroup": 12
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{
"id": "mp-1223549",
"created_at": "2022-09-04T14:46:56.912240Z",
"structure_string": "K1 Al1 Si1 O4\n1.0\n-0.000003 -0.000010 5.184065\n2.581429 4.471175 -0.000011\n-2.581434 4.471178 -0.000007\nK Al Si O\n1 1 1 4\ndirect\n0.519084 0.999994 0.999998 K\n0.053892 0.666668 0.666667 Al\n0.935003 0.333335 0.333333 Si\n0.056683 0.613721 0.018029 O\n0.056680 0.018031 0.368252 O\n0.056682 0.368253 0.613720 O\n0.628116 0.333337 0.333331 O\n",
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"formula_full": "K1 Al1 Si1 O4",
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{
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{
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"structure_string": "Tl3 Hg1\n1.0\n4.927795 0.000000 0.000000\n0.000000 4.927795 0.000000\n0.000000 0.000000 4.927795\nTl Hg\n3 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Hg\n",
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{
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"volume": 119.65170686311079,
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]
}