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{
"id": "jvasp-96861",
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"updated_at": "2022-09-04T14:36:13.991561Z",
"structure_string": "Ti4 Sn4 Sb4\n1.0\n5.301662 0.000000 1.519601\n2.650831 4.923355 0.759801\n-0.049231 -0.000000 10.179916\nTi Sn Sb\n4 4 4\ndirect\n0.001425 0.250000 0.997152 Ti\n0.748576 0.250000 0.502848 Ti\n0.998576 0.749999 0.002848 Ti\n0.251424 0.749999 0.497152 Ti\n0.707814 0.584372 0.250000 Sn\n0.042187 0.915627 0.250000 Sn\n0.292186 0.415627 0.750000 Sn\n0.957814 0.084372 0.750000 Sn\n0.452514 0.250000 0.094972 Sb\n0.297486 0.250000 0.405028 Sb\n0.547486 0.749999 0.905028 Sb\n0.702514 0.749999 0.594972 Sb\n",
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{
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"structure_string": "Ti4 Sn2 C2\n1.0\n1.590526 -2.754872 0.000000\n1.590526 2.754872 -0.000000\n-0.000000 0.000000 13.743769\nTi Sn C\n4 2 2\ndirect\n0.333335 0.666668 0.080910 Ti\n0.333335 0.666668 0.419090 Ti\n0.666668 0.333335 0.580910 Ti\n0.666668 0.333335 0.919091 Ti\n0.333335 0.666668 0.750000 Sn\n0.666668 0.333335 0.250000 Sn\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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},
{
"id": "jvasp-13824",
"created_at": "2022-09-04T14:36:13.005740Z",
"updated_at": "2022-09-04T14:36:13.005768Z",
"structure_string": "Ti4 Sn2 C2\n1.0\n1.590526 -2.754872 -0.000000\n1.590526 2.754872 -0.000000\n0.000000 0.000000 13.743769\nTi Sn C\n4 2 2\ndirect\n0.333335 0.666668 0.080910 Ti\n0.333335 0.666668 0.419090 Ti\n0.666668 0.333335 0.580910 Ti\n0.666668 0.333335 0.919091 Ti\n0.333335 0.666668 0.750000 Sn\n0.666668 0.333335 0.250000 Sn\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 8,
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"density_atomic": 0.06642199971759866,
"volume": 120.44202273362724,
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"formula_full": "Ti4 Sn2 C2",
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"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-18792",
"created_at": "2022-09-04T14:36:21.510852Z",
"updated_at": "2022-09-04T14:36:21.510873Z",
"structure_string": "Ti4 Sn2\n1.0\n2.372943 -4.110058 -0.000000\n2.372943 4.110058 -0.000000\n0.000000 0.000000 5.618725\nTi Sn\n4 2\ndirect\n0.666667 0.333332 0.750001 Ti\n0.333332 0.666667 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333332 0.250000 Sn\n0.333332 0.666667 0.750001 Sn\n",
"nsites": 6,
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"elements": [
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"density": 6.498153460104931,
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"volume": 109.59810099413079,
"volume_molar": 11.000253186922528,
"formula_full": "Ti4 Sn2",
"formula_reduced": "Ti2Sn",
"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"id": "jvasp-53306",
"created_at": "2022-09-04T14:36:31.220811Z",
"updated_at": "2022-09-04T14:36:31.220844Z",
"structure_string": "Ti4 Si4 Rh4\n1.0\n3.838498 -0.000000 0.000000\n-0.000000 6.284155 0.000000\n0.000000 0.000000 7.279247\nTi Si Rh\n4 4 4\ndirect\n0.750000 0.524265 0.316742 Ti\n0.750000 0.024265 0.183258 Ti\n0.250000 0.975734 0.816742 Ti\n0.250000 0.475734 0.683259 Ti\n0.250000 0.732136 0.120516 Si\n0.750000 0.267863 0.879484 Si\n0.250000 0.232136 0.379484 Si\n0.750000 0.767863 0.620516 Si\n0.750000 0.652663 0.935622 Rh\n0.250000 0.847336 0.435622 Rh\n0.750000 0.152663 0.564379 Rh\n0.250000 0.347337 0.064378 Rh\n",
"nsites": 12,
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"elements": [
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"Si",
"Rh"
],
"chemical_system": "Rh-Si-Ti",
"density": 6.765856706472435,
"density_atomic": 0.06834182669343432,
"volume": 175.5879317336546,
"volume_molar": 8.811793672144491,
"formula_full": "Ti4 Si4 Rh4",
"formula_reduced": "TiSiRh",
"formula_anonymous": "ABC",
"energy_above_hull": 2.613659977777778,
"spacegroup": 62
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{
"id": "jvasp-26997",
"created_at": "2022-09-04T14:38:19.609250Z",
"updated_at": "2022-09-04T14:38:19.609277Z",
"structure_string": "Ti4 Si4 Ni4\n1.0\n3.674759 -0.000000 0.000000\n-0.000000 6.175545 0.000000\n0.000000 0.000000 7.039092\nTi Si Ni\n4 4 4\ndirect\n0.750000 0.977116 0.818273 Ti\n0.250000 0.022883 0.181727 Ti\n0.750000 0.477116 0.681727 Ti\n0.250000 0.522883 0.318273 Ti\n0.750000 0.234666 0.378802 Si\n0.250000 0.765333 0.621198 Si\n0.750000 0.734666 0.121198 Si\n0.250000 0.265334 0.878802 Si\n0.750000 0.858410 0.438987 Ni\n0.250000 0.141589 0.561012 Ni\n0.750000 0.358411 0.061013 Ni\n0.250000 0.641588 0.938987 Ni\n",
"nsites": 12,
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"elements": [
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"density": 5.598625630964418,
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"volume": 159.74261673860286,
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"formula_full": "Ti4 Si4 Ni4",
"formula_reduced": "TiSiNi",
"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-121797",
"created_at": "2022-09-04T14:38:55.386022Z",
"updated_at": "2022-09-04T14:38:55.386048Z",
"structure_string": "Ti4 Si4 Ir4\n1.0\n3.881154 0.000000 0.000000\n0.000000 6.279230 0.000000\n0.000000 0.000000 7.256737\nTi Si Ir\n4 4 4\ndirect\n0.250000 0.023255 0.820384 Ti\n0.250000 0.523255 0.679617 Ti\n0.749999 0.976745 0.179617 Ti\n0.749999 0.476745 0.320384 Ti\n0.250000 0.771217 0.376629 Si\n0.250000 0.271217 0.123371 Si\n0.749999 0.228783 0.623371 Si\n0.749999 0.728783 0.876629 Si\n0.250000 0.157419 0.437911 Ir\n0.250000 0.657419 0.062089 Ir\n0.749999 0.842581 0.562089 Ir\n0.749999 0.342581 0.937911 Ir\n",
"nsites": 12,
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"elements": [
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],
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"density": 10.071863262071313,
"density_atomic": 0.06785355340629005,
"volume": 176.85146020499488,
"volume_molar": 8.875203224716815,
"formula_full": "Ti4 Si4 Ir4",
"formula_reduced": "TiSiIr",
"formula_anonymous": "ABC",
"energy_above_hull": null,
"spacegroup": 62
},
{
"id": "jvasp-15734",
"created_at": "2022-09-04T14:35:54.083828Z",
"updated_at": "2022-09-04T14:35:54.083855Z",
"structure_string": "Ti4 Si4\n1.0\n3.651049 -0.000000 0.000000\n-0.000000 5.025329 0.000000\n0.000000 0.000000 6.574247\nTi Si\n4 4\ndirect\n0.250000 0.371517 0.675953 Ti\n0.750000 0.628483 0.324047 Ti\n0.750000 0.871517 0.824047 Ti\n0.250000 0.128483 0.175953 Ti\n0.250000 0.852788 0.545182 Si\n0.750000 0.147213 0.454818 Si\n0.750000 0.352788 0.954818 Si\n0.250000 0.647213 0.045182 Si\n",
"nsites": 8,
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"elements": [
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"density": 4.182375137124281,
"density_atomic": 0.06632264058613149,
"volume": 120.62245907731324,
"volume_molar": 9.080067842261501,
"formula_full": "Ti4 Si4",
"formula_reduced": "TiSi",
"formula_anonymous": "AB",
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"spacegroup": 62
},
{
"id": "jvasp-90672",
"created_at": "2022-09-04T14:35:58.424858Z",
"updated_at": "2022-09-04T14:35:58.424890Z",
"structure_string": "Ti4 Si2 C2\n1.0\n-1.532498 -2.654344 0.000000\n-1.532498 2.654344 -0.000000\n0.000000 -0.000000 -12.850448\nTi Si C\n4 2 2\ndirect\n0.666668 0.333333 0.591494 Ti\n0.333333 0.666668 0.408506 Ti\n0.333333 0.666668 0.091494 Ti\n0.666668 0.333333 0.908506 Ti\n0.666673 0.333329 0.250000 Si\n0.333329 0.666673 0.750000 Si\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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"volume": 104.54551032079509,
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"formula_full": "Ti4 Si2 C2",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-90497",
"created_at": "2022-09-04T14:36:14.438299Z",
"updated_at": "2022-09-04T14:36:14.438315Z",
"structure_string": "Ti4 Se4\n1.0\n3.492616 0.000000 0.000000\n-0.000000 6.255603 0.000000\n0.000000 0.000000 6.468971\nTi Se\n4 4\ndirect\n0.250000 0.693518 0.506474 Ti\n0.250000 0.806482 0.006474 Ti\n0.750001 0.306482 0.493526 Ti\n0.750001 0.193518 0.993526 Ti\n0.750001 0.919141 0.283658 Se\n0.250000 0.080859 0.716342 Se\n0.250000 0.419141 0.216342 Se\n0.750001 0.580859 0.783658 Se\n",
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"formula_full": "Ti4 Se4",
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{
"id": "jvasp-91592",
"created_at": "2022-09-04T14:36:12.035114Z",
"updated_at": "2022-09-04T14:36:12.035135Z",
"structure_string": "Ti4 Se4\n1.0\n-1.793557 -3.106532 0.000000\n1.793557 -3.106532 0.000000\n-0.000000 -2.071021 12.851041\nTi Se\n4 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.084307 0.084307 0.747079 Ti\n0.915692 0.915692 0.252921 Ti\n0.208089 0.208089 0.375730 Se\n0.791910 0.791910 0.624270 Se\n0.375234 0.375234 0.874296 Se\n0.624765 0.624765 0.125704 Se\n",
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{
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"created_at": "2022-09-04T14:35:47.535309Z",
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"structure_string": "Ti4 Sb2 P2\n1.0\n3.655548 0.000000 -0.000000\n-1.827774 3.165798 0.000000\n-0.000000 0.000000 12.602459\nTi Sb P\n4 2 2\ndirect\n0.666668 0.333333 0.600611 Ti\n0.333334 0.666667 0.399389 Ti\n0.333334 0.666667 0.100611 Ti\n0.666668 0.333333 0.899389 Ti\n0.666668 0.333333 0.250000 Sb\n0.333334 0.666667 0.750000 Sb\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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}