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{
"id": "jvasp-14273",
"created_at": "2022-09-04T14:37:03.796827Z",
"updated_at": "2022-09-04T14:37:03.796854Z",
"structure_string": "Ti1 Cd1 Hg2\n1.0\n4.449802 0.000000 0.000000\n-0.000000 4.449802 0.000000\n-0.000000 0.000000 4.110486\nTi Cd Hg\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500001 Hg\n0.000000 0.500000 0.500001 Hg\n",
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{
"id": "jvasp-115829",
"created_at": "2022-09-04T14:38:29.660854Z",
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"structure_string": "Ti1 Cd1 F3\n1.0\n2.493707 -3.030708 0.567700\n2.493707 3.030708 0.567700\n0.513371 0.000000 5.230099\nTi Cd F\n1 1 3\ndirect\n0.721246 0.721246 0.217821 Ti\n0.210673 0.210673 0.725447 Cd\n0.188873 0.756651 0.292165 F\n0.612550 0.612550 0.912566 F\n0.756651 0.188873 0.292165 F\n",
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{
"id": "jvasp-115828",
"created_at": "2022-09-04T14:38:29.656410Z",
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"structure_string": "Ti1 Cd1 F1\n1.0\n2.893143 -0.000000 -0.000000\n-0.000000 2.893143 0.000000\n0.000000 0.000000 7.096949\nTi Cd F\n1 1 1\ndirect\n0.000000 0.000000 0.842427 Ti\n0.000000 0.000000 0.444405 Cd\n0.000000 0.000000 0.101360 F\n",
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"elements": [
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"density": 5.011419323828262,
"density_atomic": 0.05050213867617442,
"volume": 59.40342485763521,
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"formula_full": "Ti1 Cd1 F1",
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"spacegroup": 99
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{
"id": "jvasp-54625",
"created_at": "2022-09-04T14:38:33.343780Z",
"updated_at": "2022-09-04T14:38:33.343804Z",
"structure_string": "Ti1 Cd1 F6\n1.0\n4.679801 0.090692 3.242468\n1.746118 4.342790 3.242468\n0.131449 0.090692 5.691823\nTi Cd F\n1 1 6\ndirect\n0.500000 0.499999 0.500000 Ti\n0.000000 0.000000 0.000000 Cd\n0.872972 0.576506 0.277155 F\n0.722846 0.127028 0.423493 F\n0.277155 0.872971 0.576507 F\n0.576508 0.277154 0.872971 F\n0.127029 0.423492 0.722845 F\n0.423493 0.722845 0.127029 F\n",
"nsites": 8,
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"elements": [
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"density": 4.06271404763146,
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"volume": 112.10078274687845,
"volume_molar": 8.43858366259852,
"formula_full": "Ti1 Cd1 F6",
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"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-16220",
"created_at": "2022-09-04T14:35:43.663844Z",
"updated_at": "2022-09-04T14:35:43.663875Z",
"structure_string": "Ti4 Cd2 C2\n1.0\n1.551967 -2.688085 0.000000\n1.551967 2.688085 0.000000\n0.000000 -0.000000 14.418047\nTi Cd C\n4 2 2\ndirect\n0.666668 0.333334 0.578399 Ti\n0.333334 0.666668 0.421601 Ti\n0.333334 0.666668 0.078399 Ti\n0.666668 0.333334 0.921601 Ti\n0.666668 0.333334 0.250000 Cd\n0.333334 0.666668 0.750000 Cd\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
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"elements": [
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"density": 6.077809936333562,
"density_atomic": 0.06650098446104466,
"volume": 120.29897098269707,
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"formula_full": "Ti4 Cd2 C2",
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"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-80906",
"created_at": "2022-09-04T14:37:09.836656Z",
"updated_at": "2022-09-04T14:37:09.836680Z",
"structure_string": "Ti1 Cd1 Au2\n1.0\n-10.778183 2.330538 -2.416212\n-7.819351 1.437262 0.982308\n-6.909982 4.008491 -0.592334\nTi Cd Au\n1 1 2\ndirect\n-0.000000 0.000000 -0.000000 Ti\n0.499999 0.000000 0.000001 Cd\n0.702083 0.038302 0.038269 Au\n0.297916 -0.038302 -0.038268 Au\n",
"nsites": 4,
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"elements": [
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"Cd",
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"volume": 76.73918947392507,
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"formula_full": "Ti1 Cd1 Au2",
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"spacegroup": 12
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{
"id": "jvasp-15261",
"created_at": "2022-09-04T14:35:53.599465Z",
"updated_at": "2022-09-04T14:35:53.599492Z",
"structure_string": "Ti4 C2 S2\n1.0\n1.605189 -2.780268 0.000000\n1.605189 2.780268 -0.000000\n-0.000000 0.000000 11.259644\nTi C S\n4 2 2\ndirect\n0.333333 0.666667 0.400817 Ti\n0.666667 0.333333 0.900817 Ti\n0.666667 0.333333 0.599182 Ti\n0.333333 0.666667 0.099183 Ti\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.250000 S\n0.333333 0.666667 0.750000 S\n",
"nsites": 8,
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"elements": [
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"C",
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"density": 4.620073723034077,
"density_atomic": 0.07960172803833614,
"volume": 100.50033079868827,
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"formula_full": "Ti4 C2 S2",
"formula_reduced": "Ti2CS",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-110974",
"created_at": "2022-09-04T14:38:46.370362Z",
"updated_at": "2022-09-04T14:38:46.370387Z",
"structure_string": "Ti4 C3 N1\n1.0\n3.017077 0.000762 9.650224\n1.474009 2.632500 9.650224\n0.001300 0.000762 10.110865\nTi C N\n4 3 1\ndirect\n0.874700 0.874697 0.874697 Ti\n0.125302 0.125301 0.125301 Ti\n0.375663 0.375662 0.375662 Ti\n0.624339 0.624337 0.624337 Ti\n0.251118 0.251118 0.251117 C\n0.500001 0.499999 0.499999 C\n0.748884 0.748881 0.748881 C\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
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"elements": [
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"density": 4.99731600553167,
"density_atomic": 0.09968925237024445,
"volume": 80.24937302456753,
"volume_molar": 6.0409127531961575,
"formula_full": "Ti4 C3 N1",
"formula_reduced": "Ti4C3N",
"formula_anonymous": "AB3C4",
"energy_above_hull": 5.465402072916667,
"spacegroup": 166
},
{
"id": "jvasp-108730",
"created_at": "2022-09-04T14:38:17.852231Z",
"updated_at": "2022-09-04T14:38:17.852244Z",
"structure_string": "Ti2 C1 N1\n1.0\n2.904599 0.001494 4.389173\n1.321899 2.586364 4.389173\n0.002440 0.001494 5.263224\nTi C N\n2 1 1\ndirect\n0.250632 0.250631 0.250632 Ti\n0.749370 0.749365 0.749368 Ti\n0.000000 0.000000 0.000000 C\n0.500001 0.499998 0.500000 N\n",
"nsites": 4,
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"density": 5.119504592108078,
"density_atomic": 0.10128960253695828,
"volume": 39.49072658805716,
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"formula_full": "Ti2 C1 N1",
"formula_reduced": "Ti2CN",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-101101",
"created_at": "2022-09-04T14:36:44.004639Z",
"updated_at": "2022-09-04T14:36:44.004667Z",
"structure_string": "Ti5 C1 N4\n1.0\n2.996521 0.001823 12.071129\n1.477403 2.606994 12.071129\n0.003127 0.001823 12.437496\nTi C N\n5 1 4\ndirect\n0.600557 0.600554 0.600558 Ti\n0.000000 0.000000 0.000000 Ti\n0.399445 0.399442 0.399445 Ti\n0.199918 0.199917 0.199918 Ti\n0.800084 0.800079 0.800085 Ti\n0.500001 0.499998 0.500001 C\n0.098953 0.098953 0.098953 N\n0.699833 0.699829 0.699834 N\n0.300169 0.300167 0.300169 N\n0.901049 0.901043 0.901050 N\n",
"nsites": 10,
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"density": 5.262148833385557,
"density_atomic": 0.1030977103861562,
"volume": 96.99536451919872,
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"formula_full": "Ti5 C1 N4",
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"formula_anonymous": "AB4C5",
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"spacegroup": 166
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{
"id": "jvasp-11999",
"created_at": "2022-09-04T14:37:12.793234Z",
"updated_at": "2022-09-04T14:37:12.793259Z",
"structure_string": "Ti2 Br2 O2\n1.0\n3.380318 -0.000000 0.000000\n-0.000000 4.043537 0.000000\n0.000000 0.000000 7.993130\nTi Br O\n2 2 2\ndirect\n0.250000 0.750001 0.919294 Ti\n0.750000 0.250000 0.080706 Ti\n0.750000 0.750001 0.674405 Br\n0.250000 0.250000 0.325595 Br\n0.250000 0.250000 0.932104 O\n0.750000 0.750001 0.067896 O\n",
"nsites": 6,
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"elements": [
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"density": 4.3703147737823915,
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"volume": 109.25362504911224,
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"formula_full": "Ti2 Br2 O2",
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{
"id": "jvasp-3891",
"created_at": "2022-09-04T14:36:18.413528Z",
"updated_at": "2022-09-04T14:36:18.413548Z",
"structure_string": "Ti2 Br2 N2\n1.0\n3.373464 0.000000 0.000000\n0.000000 3.946651 0.000000\n0.000000 0.000000 8.355622\nTi Br N\n2 2 2\ndirect\n0.000000 0.500000 0.909698 Ti\n0.499999 0.000000 0.090301 Ti\n0.499999 0.500000 0.671756 Br\n0.000000 0.000000 0.328244 Br\n0.000000 0.000000 0.957898 N\n0.499999 0.500000 0.042102 N\n",
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"formula_full": "Ti2 Br2 N2",
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