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{
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{
"id": "jvasp-45894",
"created_at": "2022-09-04T14:38:05.740173Z",
"updated_at": "2022-09-04T14:38:05.740205Z",
"structure_string": "Ti3 Mn2 Co3 O16\n1.0\n5.718631 -0.007829 0.011762\n2.803987 4.984119 0.001465\n0.191652 0.129763 8.723207\nTi Mn Co O\n3 2 3 16\ndirect\n0.329309 0.828408 0.211234 Ti\n0.828330 0.329317 0.211253 Ti\n0.157417 0.157428 0.715142 Ti\n0.671506 0.671523 0.489307 Mn\n0.334452 0.334479 0.982403 Mn\n0.830739 0.830718 0.207714 Co\n0.167096 0.658861 0.705256 Co\n0.658848 0.167106 0.705259 Co\n0.171773 0.657693 0.097729 O\n0.340634 0.340650 0.597776 O\n0.482350 0.045123 0.843305 O\n0.045108 0.482372 0.843301 O\n0.833624 0.833643 0.604424 O\n0.174757 0.174809 0.101626 O\n0.955733 0.535265 0.343077 O\n0.993724 0.993728 0.322982 O\n0.829583 0.345158 0.599651 O\n0.986954 0.986955 0.817921 O\n0.476475 0.476484 0.829527 O\n0.670385 0.670385 0.095350 O\n0.522929 0.522974 0.351032 O\n0.345133 0.829607 0.599646 O\n0.535263 0.955745 0.343072 O\n0.657682 0.171762 0.097725 O\n",
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"formula_full": "Ti3 Mn2 Co3 O16",
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{
"id": "jvasp-100622",
"created_at": "2022-09-04T14:36:40.224093Z",
"updated_at": "2022-09-04T14:36:40.224108Z",
"structure_string": "Ti3 Mn3 As3\n1.0\n6.405151 0.000000 -0.000000\n-3.202575 5.547024 0.000000\n0.000000 -0.000000 3.522364\nTi Mn As\n3 3 3\ndirect\n0.588776 -0.000000 0.000000 Ti\n-0.000001 0.588775 0.000000 Ti\n0.411224 0.411224 0.000000 Ti\n0.248570 -0.000000 0.499999 Mn\n-0.000000 0.248569 0.499999 Mn\n0.751429 0.751430 0.499999 Mn\n0.333332 0.666666 0.499999 As\n0.666666 0.333333 0.499999 As\n0.000000 0.000000 0.000000 As\n",
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"elements": [
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"density": 7.07455689332535,
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"volume": 125.14792444881844,
"volume_molar": 8.373982409473667,
"formula_full": "Ti3 Mn3 As3",
"formula_reduced": "TiMnAs",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-105310",
"created_at": "2022-09-04T14:36:55.544381Z",
"updated_at": "2022-09-04T14:36:55.544391Z",
"structure_string": "Ti3 Mn3 P3\n1.0\n6.198517 -0.000000 0.000000\n-3.099258 5.368073 0.000000\n-0.000000 -0.000000 3.386128\nTi Mn P\n3 3 3\ndirect\n0.589234 0.000000 -0.000000 Ti\n-0.000000 0.589233 -0.000000 Ti\n0.410767 0.410767 -0.000000 Ti\n0.247144 0.000000 0.500000 Mn\n-0.000000 0.247144 0.500000 Mn\n0.752856 0.752856 0.500000 Mn\n0.333333 0.666666 0.500000 P\n0.666667 0.333333 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 9,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mn-P-Ti",
"density": 5.914909309209721,
"density_atomic": 0.0798790569010044,
"volume": 112.67033374159472,
"volume_molar": 7.539073436311789,
"formula_full": "Ti3 Mn3 P3",
"formula_reduced": "TiMnP",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-111728",
"created_at": "2022-09-04T14:38:52.179970Z",
"updated_at": "2022-09-04T14:38:52.179979Z",
"structure_string": "Ti3 Mn3 Sn12\n1.0\n5.637991 0.000000 0.000000\n-2.818995 4.882644 -0.000000\n0.000000 0.000000 14.137960\nTi Mn Sn\n3 3 12\ndirect\n0.500000 -0.000000 0.500000 Ti\n0.000000 0.500000 0.166667 Ti\n0.500000 0.500000 0.833333 Ti\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.166667 Mn\n0.000000 0.000000 0.833333 Mn\n0.500000 0.500000 0.217586 Sn\n0.000000 0.500000 0.782414 Sn\n0.000000 0.500000 0.550919 Sn\n0.500000 -0.000000 0.884252 Sn\n0.832989 0.167011 0.333333 Sn\n0.832989 0.665977 0.000000 Sn\n0.334022 0.167011 0.666667 Sn\n0.500000 -0.000000 0.115748 Sn\n0.665978 0.832988 0.666667 Sn\n0.167011 0.334022 0.000000 Sn\n0.167012 0.832988 0.333333 Sn\n0.500000 0.500000 0.449081 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Mn",
"Sn"
],
"chemical_system": "Mn-Sn-Ti",
"density": 7.393757750380937,
"density_atomic": 0.046249422878912365,
"volume": 389.1940456668311,
"volume_molar": 13.021007366441808,
"formula_full": "Ti3 Mn3 Sn12",
"formula_reduced": "TiMnSn4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.7853837291187742,
"spacegroup": 180
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{
"id": "jvasp-37594",
"created_at": "2022-09-04T14:38:35.490466Z",
"updated_at": "2022-09-04T14:38:35.490494Z",
"structure_string": "Ti3 N1\n1.0\n-1.732731 1.732731 4.298417\n1.732731 -1.732731 4.298417\n1.732731 1.732731 -4.298417\nTi N\n3 1\ndirect\n0.749999 0.250000 0.499999 Ti\n0.250000 0.749999 0.499999 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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"density": 5.069856903825736,
"density_atomic": 0.07748705658022384,
"volume": 51.62152463306853,
"volume_molar": 7.771802189653652,
"formula_full": "Ti3 N1",
"formula_reduced": "Ti3N",
"formula_anonymous": "AB3",
"energy_above_hull": 4.2071495625,
"spacegroup": 139
},
{
"id": "jvasp-37595",
"created_at": "2022-09-04T14:38:35.502849Z",
"updated_at": "2022-09-04T14:38:35.502877Z",
"structure_string": "Ti3 N1\n1.0\n3.672746 0.000000 -0.000000\n0.000000 3.672746 -0.000000\n-0.000000 0.000000 3.672746\nTi N\n3 1\ndirect\n0.500001 0.000000 0.500001 Ti\n0.000000 0.500001 0.500001 Ti\n0.500001 0.500001 0.000000 Ti\n0.000000 0.000000 0.000000 N\n",
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"density": 5.2826744239571735,
"density_atomic": 0.08073973284634169,
"volume": 49.541902839987415,
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"formula_full": "Ti3 N1",
"formula_reduced": "Ti3N",
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"spacegroup": 221
},
{
"id": "jvasp-110147",
"created_at": "2022-09-04T14:38:19.705183Z",
"updated_at": "2022-09-04T14:38:19.705195Z",
"structure_string": "Ti3 N4\n1.0\n3.797094 0.002210 -3.441599\n-0.744595 3.723373 -3.441599\n-0.001810 -0.002210 5.124697\nTi N\n3 4\ndirect\n0.250001 0.749999 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.750000 0.250000 0.500000 Ti\n0.000001 0.500000 0.500000 N\n0.260462 0.260462 -0.000000 N\n0.500000 0.000000 0.500000 N\n0.739538 0.739538 -0.000001 N\n",
"nsites": 7,
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"elements": [
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],
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"density": 4.57835633134887,
"density_atomic": 0.09668019384296052,
"volume": 72.40366120252338,
"volume_molar": 6.228929132870667,
"formula_full": "Ti3 N4",
"formula_reduced": "Ti3N4",
"formula_anonymous": "A3B4",
"energy_above_hull": 5.022396857142857,
"spacegroup": 139
},
{
"id": "jvasp-37599",
"created_at": "2022-09-04T14:38:26.764460Z",
"updated_at": "2022-09-04T14:38:26.764490Z",
"structure_string": "Ti3 Nb1\n1.0\n4.114253 0.000000 0.000000\n0.000000 4.114253 0.000000\n-0.000000 0.000000 4.114253\nTi Nb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Nb\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.057436373086608074,
"volume": 69.64228040597926,
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"formula_full": "Ti3 Nb1",
"formula_reduced": "Ti3Nb",
"formula_anonymous": "AB3",
"energy_above_hull": 4.2591186,
"spacegroup": 221
},
{
"id": "jvasp-111334",
"created_at": "2022-09-04T14:38:48.063498Z",
"updated_at": "2022-09-04T14:38:48.063516Z",
"structure_string": "Ti3 Nb1\n1.0\n2.867977 0.021317 0.000000\n-1.056482 2.666382 0.000000\n-0.000000 -0.000000 8.999084\nTi Nb\n3 1\ndirect\n0.177869 0.822132 -0.000000 Ti\n0.781510 0.218492 0.753483 Ti\n0.781510 0.218492 0.246516 Ti\n0.259117 0.740884 0.500000 Nb\n",
"nsites": 4,
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"density": 5.6901055690710916,
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"volume": 69.01976409083119,
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"formula_full": "Ti3 Nb1",
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"spacegroup": 38
},
{
"id": "jvasp-37615",
"created_at": "2022-09-04T14:37:50.805611Z",
"updated_at": "2022-09-04T14:37:50.805636Z",
"structure_string": "Ti3 Nb1\n1.0\n-1.965072 1.965072 4.486021\n1.965072 -1.965072 4.486021\n1.965072 1.965072 -4.486021\nTi Nb\n3 1\ndirect\n0.750002 0.250001 0.500002 Ti\n0.250001 0.750002 0.500002 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Nb\n",
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"elements": [
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},
{
"id": "jvasp-111336",
"created_at": "2022-09-04T14:38:47.108021Z",
"updated_at": "2022-09-04T14:38:47.108032Z",
"structure_string": "Ti3 Nb1 Al2 C2\n1.0\n3.077924 -0.000000 0.000000\n-1.538962 2.665560 0.000000\n0.000000 0.000000 13.792204\nTi Nb Al C\n3 1 2 2\ndirect\n0.333333 0.666667 0.587307 Ti\n0.333333 0.666667 0.915955 Ti\n0.666666 0.333333 0.082828 Ti\n0.666666 0.333333 0.410891 Nb\n0.666666 0.333333 0.751986 Al\n0.333333 0.666667 0.246045 Al\n0.000000 0.000000 0.505855 C\n0.000000 0.000000 0.999134 C\n",
"nsites": 8,
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],
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"density": 4.61507194627828,
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"formula_anonymous": "AB2C2D3",
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},
{
"id": "jvasp-50612",
"created_at": "2022-09-04T14:36:46.020249Z",
"updated_at": "2022-09-04T14:36:46.020278Z",
"structure_string": "Ti3 Nb1 Cu3 O12\n1.0\n-3.749835 3.722271 3.722271\n3.722271 -3.749835 3.722271\n3.722271 3.722271 -3.749835\nTi Nb Cu O\n3 1 3 12\ndirect\n0.500000 -0.000000 -0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.499999 0.499999 0.499999 Nb\n0.500000 0.500000 -0.000001 Cu\n0.500000 -0.000001 0.500000 Cu\n-0.000001 0.500000 0.500000 Cu\n0.133996 0.820278 0.313578 O\n0.688019 0.508631 0.825382 O\n0.313578 0.133996 0.820278 O\n0.174616 0.311980 0.491368 O\n0.825382 0.688019 0.508631 O\n0.866002 0.179720 0.686420 O\n0.686420 0.866002 0.179720 O\n0.508631 0.825382 0.688019 O\n0.491368 0.174616 0.311980 O\n0.820278 0.313578 0.133996 O\n0.311980 0.491368 0.174616 O\n0.179720 0.686420 0.866002 O\n",
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"formula_full": "Ti3 Nb1 Cu3 O12",
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}