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{
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"results": [
{
"id": "jvasp-120444",
"created_at": "2022-09-04T14:38:50.712278Z",
"updated_at": "2022-09-04T14:38:50.712307Z",
"structure_string": "Ti16 Co8\n1.0\n6.842233 -0.000000 3.950365\n2.280744 6.450919 3.950365\n-0.000000 -0.000000 7.900730\nTi Co\n16 8\ndirect\n0.125000 0.625000 0.625000 Ti\n0.436353 0.063647 0.063646 Ti\n0.063646 0.436353 0.436353 Ti\n0.063646 0.436353 0.063647 Ti\n0.436353 0.063647 0.436353 Ti\n0.436353 0.436353 0.063646 Ti\n0.813646 0.186353 0.186353 Ti\n0.186353 0.813647 0.813646 Ti\n0.063647 0.063647 0.436353 Ti\n0.813646 0.186353 0.813646 Ti\n0.186353 0.186353 0.813647 Ti\n0.813646 0.813647 0.186353 Ti\n0.624999 0.625000 0.625000 Ti\n0.624999 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.186353 0.813647 0.186353 Ti\n0.843415 0.843416 0.469754 Co\n0.780245 0.406584 0.406584 Co\n0.406584 0.780246 0.406584 Co\n0.406584 0.406584 0.780245 Co\n0.406584 0.406584 0.406584 Co\n0.469753 0.843416 0.843415 Co\n0.843415 0.469754 0.843415 Co\n0.843415 0.843416 0.843415 Co\n",
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{
"id": "jvasp-98420",
"created_at": "2022-09-04T14:36:00.366778Z",
"updated_at": "2022-09-04T14:36:00.366812Z",
"structure_string": "Ti12 Zn12 N4\n1.0\n5.735430 5.735402 0.000089\n0.000065 5.735426 5.735352\n5.735457 0.000061 5.735356\nTi Zn N\n12 12 4\ndirect\n0.570880 0.929120 0.929120 Ti\n0.320891 0.679109 0.320892 Ti\n0.320891 0.320890 0.679109 Ti\n0.320882 0.679118 0.679118 Ti\n0.679105 0.679106 0.320895 Ti\n0.679117 0.320882 0.320884 Ti\n0.679104 0.320895 0.679105 Ti\n0.929115 0.929114 0.570885 Ti\n0.929122 0.570881 0.570879 Ti\n0.570892 0.929110 0.570891 Ti\n0.570889 0.570889 0.929112 Ti\n0.929107 0.570894 0.929107 Ti\n0.914610 0.914610 0.914610 Zn\n0.125004 0.124993 0.125004 Zn\n0.125007 0.625000 0.125001 Zn\n0.125005 0.124997 0.625001 Zn\n0.625001 0.125000 0.125003 Zn\n0.914615 0.256169 0.914610 Zn\n0.335382 0.335388 0.993837 Zn\n0.256160 0.914618 0.914612 Zn\n0.335385 0.335385 0.335389 Zn\n0.335384 0.993842 0.335386 Zn\n0.993837 0.335388 0.335385 Zn\n0.914612 0.914612 0.256165 Zn\n0.625003 0.124995 0.625002 N\n0.125001 0.625002 0.624997 N\n0.624997 0.625001 0.125000 N\n0.625001 0.625002 0.625004 N\n",
"nsites": 28,
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"elements": [
"Ti",
"Zn",
"N"
],
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"density_atomic": 0.07420687946699135,
"volume": 377.3235069459421,
"volume_molar": 8.115340253161788,
"formula_full": "Ti12 Zn12 N4",
"formula_reduced": "Ti3Zn3N",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.8310884928571425,
"spacegroup": 227
},
{
"id": "jvasp-98421",
"created_at": "2022-09-04T14:36:03.003050Z",
"updated_at": "2022-09-04T14:36:03.003074Z",
"structure_string": "Ti12 Zn12 C4\n1.0\n5.777390 5.777512 0.000023\n0.000045 5.777490 5.777506\n5.777377 0.000036 5.777515\nTi Zn C\n12 12 4\ndirect\n0.567109 0.932892 0.932891 Ti\n0.317150 0.682850 0.317149 Ti\n0.317112 0.317109 0.682888 Ti\n0.317118 0.682882 0.682882 Ti\n0.682891 0.682889 0.317108 Ti\n0.682880 0.317120 0.317119 Ti\n0.682852 0.317148 0.682850 Ti\n0.932876 0.932875 0.567122 Ti\n0.932891 0.567109 0.567110 Ti\n0.567147 0.932856 0.567141 Ti\n0.567129 0.567122 0.932874 Ti\n0.932859 0.567139 0.932857 Ti\n0.914452 0.914464 0.914451 Zn\n0.124995 0.124998 0.125003 Zn\n0.125004 0.624998 0.125002 Zn\n0.125000 0.125001 0.624997 Zn\n0.625001 0.125004 0.125001 Zn\n0.914451 0.256638 0.914446 Zn\n0.335535 0.335550 0.993366 Zn\n0.256639 0.914448 0.914463 Zn\n0.335554 0.335538 0.335552 Zn\n0.335548 0.993365 0.335552 Zn\n0.993359 0.335551 0.335537 Zn\n0.914464 0.914444 0.256642 Zn\n0.624995 0.125001 0.625002 C\n0.125000 0.624994 0.625003 C\n0.625002 0.625002 0.125003 C\n0.625006 0.625003 0.624995 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Zn",
"C"
],
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"density": 6.059190960365065,
"density_atomic": 0.07259721743899561,
"volume": 385.68971356965255,
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"formula_full": "Ti12 Zn12 C4",
"formula_reduced": "Ti3Zn3C",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.0166166000000003,
"spacegroup": 227
},
{
"id": "jvasp-56332",
"created_at": "2022-09-04T14:37:31.023177Z",
"updated_at": "2022-09-04T14:37:31.023204Z",
"structure_string": "Ti12 Sb4\n1.0\n4.932142 0.000000 1.754239\n2.466070 7.474346 0.877120\n-0.038655 -0.000000 7.919293\nTi Sb\n12 4\ndirect\n0.575822 0.708994 0.139360 Ti\n0.715182 0.860640 0.708993 Ti\n0.284817 0.139360 0.291007 Ti\n0.075822 0.139360 0.708993 Ti\n0.750000 -0.000000 0.000000 Ti\n0.784817 0.291007 0.139360 Ti\n0.424176 0.291007 0.860640 Ti\n0.250000 -0.000000 0.000000 Ti\n0.215182 0.708994 0.860640 Ti\n0.924177 0.860640 0.291007 Ti\n0.749999 0.500000 0.500000 Ti\n0.249999 0.500000 0.500000 Ti\n0.837649 0.500000 0.824701 Sb\n0.337649 0.824701 0.500000 Sb\n0.162350 0.500000 0.175300 Sb\n0.662349 0.175300 0.500000 Sb\n",
"nsites": 16,
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"elements": [
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"Sb"
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"density": 6.02695129140926,
"density_atomic": 0.05471060034153199,
"volume": 292.4478967534571,
"volume_molar": 11.007264995095412,
"formula_full": "Ti12 Sb4",
"formula_reduced": "Ti3Sb",
"formula_anonymous": "AB3",
"energy_above_hull": 3.193155275,
"spacegroup": 140
},
{
"id": "jvasp-34308",
"created_at": "2022-09-04T14:37:14.104704Z",
"updated_at": "2022-09-04T14:37:14.104732Z",
"structure_string": "Ti12 O4\n1.0\n5.097429 0.000000 -0.000000\n-2.548715 4.414503 -0.000000\n0.000000 -0.000000 9.853674\nTi O\n12 4\ndirect\n0.330728 -0.000000 0.624997 Ti\n0.669272 -0.000000 0.375002 Ti\n0.669271 0.669271 0.124998 Ti\n-0.000001 0.669271 0.375002 Ti\n-0.000000 0.330728 0.624997 Ti\n0.669272 -0.000000 0.875002 Ti\n-0.000001 0.669271 0.875002 Ti\n0.330728 0.330728 0.875002 Ti\n0.330728 0.330728 0.375002 Ti\n0.669271 0.669271 0.624997 Ti\n0.330728 -0.000000 0.124998 Ti\n-0.000000 0.330728 0.124998 Ti\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ti",
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],
"chemical_system": "O-Ti",
"density": 4.780924359672224,
"density_atomic": 0.0721587150578788,
"volume": 221.73343839571334,
"volume_molar": 8.345687357611089,
"formula_full": "Ti12 O4",
"formula_reduced": "Ti3O",
"formula_anonymous": "AB3",
"energy_above_hull": 3.121512125,
"spacegroup": 193
},
{
"id": "jvasp-20784",
"created_at": "2022-09-04T14:38:00.153565Z",
"updated_at": "2022-09-04T14:38:00.153589Z",
"structure_string": "Ti12 O4\n1.0\n2.570166 -4.451658 0.000000\n2.570166 4.451658 0.000000\n-0.000000 0.000000 9.493845\nTi O\n12 4\ndirect\n0.671379 0.666377 0.617024 Ti\n0.333624 0.005001 0.617024 Ti\n0.666377 0.671379 0.117024 Ti\n0.005001 0.333624 0.117024 Ti\n0.328623 0.995000 0.117024 Ti\n0.005002 0.671378 0.382976 Ti\n0.328623 0.333624 0.382976 Ti\n0.666378 0.995000 0.382976 Ti\n0.995000 0.328623 0.617024 Ti\n0.671378 0.005002 0.882977 Ti\n0.995000 0.666378 0.882977 Ti\n0.333624 0.328623 0.882977 Ti\n0.333334 0.666668 0.250000 O\n0.666668 0.333334 0.750000 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 16,
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"density": 4.8796420520958455,
"density_atomic": 0.07364866580858587,
"volume": 217.24765580389834,
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"formula_full": "Ti12 O4",
"formula_reduced": "Ti3O",
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"spacegroup": 163
},
{
"id": "jvasp-57883",
"created_at": "2022-09-04T14:36:35.107930Z",
"updated_at": "2022-09-04T14:36:35.107955Z",
"structure_string": "Ti12 O2\n1.0\n5.091925 -0.000000 0.000000\n-2.545962 4.409736 -0.000000\n-0.000000 -0.000000 9.481301\nTi O\n12 2\ndirect\n0.668237 0.668237 0.130603 Ti\n0.000001 0.668237 0.369397 Ti\n0.668236 0.000000 0.369397 Ti\n0.331763 0.331763 0.369397 Ti\n0.668236 0.000000 0.869397 Ti\n0.000001 0.668237 0.869397 Ti\n0.331763 0.331763 0.869397 Ti\n0.000000 0.331763 0.630603 Ti\n0.331763 0.000000 0.630603 Ti\n0.668237 0.668237 0.630603 Ti\n0.000000 0.331763 0.130603 Ti\n0.331763 0.000000 0.130603 Ti\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.729854409703002,
"density_atomic": 0.0657605615527076,
"volume": 212.8935591399853,
"volume_molar": 9.157678428845545,
"formula_full": "Ti12 O2",
"formula_reduced": "Ti6O",
"formula_anonymous": "AB6",
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"spacegroup": 162
},
{
"id": "jvasp-26473",
"created_at": "2022-09-04T14:37:53.381355Z",
"updated_at": "2022-09-04T14:37:53.381385Z",
"structure_string": "Ti12 O2\n1.0\n2.547377 -4.412186 -0.000000\n2.547377 4.412186 -0.000000\n0.000000 0.000000 9.461706\nTi O\n12 2\ndirect\n0.667935 0.664646 0.881217 Ti\n0.332066 0.996712 0.381217 Ti\n0.664646 0.996712 0.118784 Ti\n0.664646 0.667935 0.381217 Ti\n0.335355 0.332066 0.618784 Ti\n0.996712 0.332066 0.881217 Ti\n0.335355 0.003289 0.881217 Ti\n0.667935 0.003289 0.618784 Ti\n0.003289 0.335355 0.381217 Ti\n0.332066 0.335355 0.118784 Ti\n0.003289 0.667935 0.118784 Ti\n0.996712 0.664646 0.618784 Ti\n0.666668 0.333333 0.750000 O\n0.333333 0.666668 0.250000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.734387650008743,
"density_atomic": 0.06582358853035566,
"volume": 212.68971067330466,
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"formula_full": "Ti12 O2",
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"spacegroup": 163
},
{
"id": "jvasp-97848",
"created_at": "2022-09-04T14:36:10.360723Z",
"updated_at": "2022-09-04T14:36:10.360743Z",
"structure_string": "Ti12 Ni12 O4\n1.0\n6.739523 0.000000 3.891065\n2.246508 6.354083 3.891065\n-0.000000 -0.000000 7.782132\nTi Ni O\n12 12 4\ndirect\n0.930593 0.930592 0.319409 Ti\n0.069408 0.680592 0.680593 Ti\n0.319408 0.930592 0.930593 Ti\n0.680592 0.069407 0.680593 Ti\n0.680593 0.680592 0.069408 Ti\n0.069407 0.069407 0.680593 Ti\n0.069408 0.680592 0.069408 Ti\n0.319408 0.930592 0.319408 Ti\n0.930592 0.319407 0.930593 Ti\n0.930592 0.319407 0.319408 Ti\n0.319407 0.319407 0.930593 Ti\n0.680592 0.069407 0.069408 Ti\n0.500000 0.500000 0.500001 Ni\n0.711084 0.711084 0.366750 Ni\n0.711084 0.366749 0.711085 Ni\n0.366749 0.711084 0.711084 Ni\n0.288916 0.633250 0.288917 Ni\n0.633251 0.288916 0.288917 Ni\n0.288916 0.288916 0.633251 Ni\n0.711084 0.711084 0.711085 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000001 Ni\n0.288916 0.288916 0.288916 Ni\n0.500000 -0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.690440231371525,
"density_atomic": 0.08401897811052217,
"volume": 333.2580403818718,
"volume_molar": 7.167595816362129,
"formula_full": "Ti12 Ni12 O4",
"formula_reduced": "Ti3Ni3O",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.6126865285714285,
"spacegroup": 227
},
{
"id": "jvasp-97804",
"created_at": "2022-09-04T14:38:08.186446Z",
"updated_at": "2022-09-04T14:38:08.186473Z",
"structure_string": "Ti12 Mn12 Si24\n1.0\n7.695616 0.000000 0.000000\n0.000000 8.684696 -0.000000\n0.000000 0.000000 9.495653\nTi Mn Si\n12 12 24\ndirect\n0.239634 0.828146 0.453141 Ti\n0.239634 0.171855 0.546859 Ti\n0.760366 0.328146 0.046859 Ti\n0.760366 0.671855 0.953140 Ti\n0.760366 0.171855 0.546859 Ti\n0.760366 0.828146 0.453141 Ti\n0.239634 0.671855 0.953140 Ti\n0.239634 0.328146 0.046859 Ti\n0.000000 0.331107 0.320638 Ti\n0.000000 0.668893 0.679362 Ti\n0.000000 0.831107 0.179362 Ti\n0.000000 0.168893 0.820638 Ti\n0.243692 0.500000 0.500000 Mn\n0.248167 0.584415 0.246861 Mn\n0.248167 0.415586 0.753139 Mn\n0.751833 0.084415 0.253139 Mn\n0.751833 0.915586 0.746861 Mn\n0.751833 0.415586 0.753139 Mn\n0.751833 0.584415 0.246861 Mn\n0.248167 0.915586 0.746861 Mn\n0.243692 0.000000 0.000000 Mn\n0.756309 0.500000 0.500000 Mn\n0.248167 0.084415 0.253139 Mn\n0.756309 0.000000 0.000000 Mn\n0.500000 0.037001 0.377065 Si\n0.654969 0.331777 0.317725 Si\n0.000000 0.462269 0.879224 Si\n0.000000 0.537731 0.120776 Si\n0.000000 0.962270 0.620776 Si\n0.000000 0.037731 0.379224 Si\n0.000000 0.370433 0.602715 Si\n0.000000 0.629567 0.397285 Si\n0.000000 0.870434 0.897285 Si\n0.500000 0.374357 0.595715 Si\n0.500000 0.625644 0.404285 Si\n0.345031 0.168223 0.817724 Si\n0.500000 0.874357 0.904285 Si\n0.500000 0.462999 0.877065 Si\n0.500000 0.537001 0.122935 Si\n0.500000 0.962999 0.622935 Si\n0.000000 0.129567 0.102715 Si\n0.345031 0.331777 0.317725 Si\n0.654969 0.831778 0.182275 Si\n0.345031 0.831778 0.182275 Si\n0.654969 0.168223 0.817724 Si\n0.654969 0.668223 0.682275 Si\n0.500000 0.125643 0.095715 Si\n0.345031 0.668223 0.682275 Si\n",
"nsites": 48,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Si-Ti",
"density": 4.991593221353005,
"density_atomic": 0.07563423031699588,
"volume": 634.6332844113552,
"volume_molar": 7.962189520221448,
"formula_full": "Ti12 Mn12 Si24",
"formula_reduced": "TiMnSi2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.4386831936781608,
"spacegroup": 55
},
{
"id": "jvasp-97353",
"created_at": "2022-09-04T14:36:13.905624Z",
"updated_at": "2022-09-04T14:36:13.905655Z",
"structure_string": "Ti12 Cu12 O4\n1.0\n6.867774 0.000000 3.965111\n2.289258 6.474999 3.965111\n0.000000 0.000000 7.930222\nTi Cu O\n12 12 4\ndirect\n0.439948 0.439948 0.810052 Ti\n0.810052 0.810052 0.439947 Ti\n0.560052 0.189948 0.189948 Ti\n0.810052 0.439948 0.439948 Ti\n0.189948 0.560052 0.560052 Ti\n0.439948 0.810052 0.810052 Ti\n0.810052 0.439948 0.810052 Ti\n0.560052 0.189948 0.560052 Ti\n0.189948 0.560052 0.189948 Ti\n0.439948 0.810052 0.439947 Ti\n0.189948 0.189948 0.560052 Ti\n0.560052 0.560052 0.189948 Ti\n0.210004 0.869987 0.210004 Cu\n0.789995 0.789996 0.789995 Cu\n0.210004 0.210004 0.869987 Cu\n0.000000 0.000000 0.000000 Cu\n-0.000000 -0.000000 0.500000 Cu\n0.130013 0.789996 0.789995 Cu\n0.210004 0.210004 0.210004 Cu\n0.000000 0.500000 -0.000000 Cu\n0.789995 0.130013 0.789996 Cu\n0.869987 0.210004 0.210004 Cu\n0.500000 -0.000000 0.000000 Cu\n0.789995 0.789996 0.130013 Cu\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 28,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-O-Ti",
"density": 6.596776994142882,
"density_atomic": 0.07939935696471541,
"volume": 352.6476922532638,
"volume_molar": 7.584621576565415,
"formula_full": "Ti12 Cu12 O4",
"formula_reduced": "Ti3Cu3O",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.927787121428572,
"spacegroup": 227
},
{
"id": "jvasp-51065",
"created_at": "2022-09-04T14:38:19.031267Z",
"updated_at": "2022-09-04T14:38:19.031276Z",
"structure_string": "Ti12 Al8 Ni4 O4\n1.0\n6.976149 0.000000 4.027682\n2.325384 6.577176 4.027682\n0.000000 0.000000 8.055362\nTi Al Ni O\n12 8 4 4\ndirect\n0.809299 0.440701 0.440701 Ti\n0.559299 0.559299 0.190701 Ti\n0.190701 0.190701 0.559299 Ti\n0.559299 0.190701 0.190701 Ti\n0.559299 0.190701 0.559298 Ti\n0.190701 0.559299 0.190701 Ti\n0.440701 0.809299 0.440701 Ti\n0.440701 0.440701 0.809298 Ti\n0.809298 0.809299 0.440701 Ti\n0.809299 0.440701 0.809298 Ti\n0.190701 0.559299 0.559299 Ti\n0.440701 0.809299 0.809298 Ti\n0.791776 0.791777 0.791776 Al\n0.208224 0.208224 0.875328 Al\n0.208223 0.875329 0.208223 Al\n0.875328 0.208224 0.208223 Al\n0.791776 0.791777 0.124671 Al\n0.124671 0.791777 0.791776 Al\n0.208224 0.208224 0.208223 Al\n0.791776 0.124672 0.791776 Al\n0.500000 -0.000000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n-0.000000 -0.000000 0.500000 Ni\n-0.000000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O-Ti",
"density": 4.8926897135190615,
"density_atomic": 0.0757561260678366,
"volume": 369.60707276566797,
"volume_molar": 7.949377921737198,
"formula_full": "Ti12 Al8 Ni4 O4",
"formula_reduced": "Ti3Al2NiO",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 2.8090409285714286,
"spacegroup": 227
}
]
}