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{
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{
"id": "jvasp-117002",
"created_at": "2022-09-04T14:38:47.793553Z",
"updated_at": "2022-09-04T14:38:47.793570Z",
"structure_string": "Ta6 Cu4 S12\n1.0\n8.898206 -0.004240 0.000000\n-8.258252 3.313513 0.000000\n0.000000 0.000000 13.116591\nTa Cu S\n6 4 12\ndirect\n0.278341 0.721658 0.248937 Ta\n0.609163 0.390837 0.250700 Ta\n0.943378 0.056623 0.250471 Ta\n0.721659 0.278341 0.748937 Ta\n0.056622 0.943377 0.750471 Ta\n0.390837 0.609162 0.750700 Ta\n0.279483 0.720516 0.034645 Cu\n0.053546 0.946453 0.964969 Cu\n0.720517 0.279483 0.534645 Cu\n0.946454 0.053547 0.464969 Cu\n0.278080 0.721919 0.866459 S\n0.392092 0.607907 0.129378 S\n0.054398 0.945601 0.132627 S\n0.718387 0.281613 0.129088 S\n0.384838 0.615161 0.371847 S\n0.281613 0.718386 0.629088 S\n0.721920 0.278080 0.366459 S\n0.945602 0.054398 0.632627 S\n0.607908 0.392092 0.629378 S\n0.615162 0.384838 0.871847 S\n0.057796 0.942203 0.370880 S\n0.942204 0.057796 0.870880 S\n",
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{
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"structure_string": "Ta6 Fe16 Si7\n1.0\n6.849389 0.000000 3.954496\n2.283130 6.457665 3.954496\n0.000000 0.000000 7.908993\nTa Fe Si\n6 16 7\ndirect\n0.796846 0.796847 0.203154 Ta\n0.203154 0.796847 0.796846 Ta\n0.203154 0.796847 0.203154 Ta\n0.796846 0.203154 0.796846 Ta\n0.203154 0.203154 0.796846 Ta\n0.796846 0.203154 0.203154 Ta\n0.172998 0.172998 0.481006 Fe\n0.827002 0.827003 0.827002 Fe\n0.827002 0.827003 0.518994 Fe\n0.380278 0.380278 0.380278 Fe\n0.619722 0.619723 0.140834 Fe\n0.140833 0.619723 0.619722 Fe\n0.619722 0.140834 0.619722 Fe\n0.859166 0.380278 0.380278 Fe\n0.380278 0.859167 0.380278 Fe\n0.172998 0.481007 0.172998 Fe\n0.481006 0.172998 0.172998 Fe\n0.619722 0.619723 0.619722 Fe\n0.518994 0.827003 0.827002 Fe\n0.380278 0.380278 0.859166 Fe\n0.172998 0.172998 0.172998 Fe\n0.827002 0.518994 0.827002 Fe\n0.500000 -0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n-0.000000 -0.000000 0.500000 Si\n0.500000 -0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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"volume": 349.8231408909444,
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"formula_full": "Ta6 Fe16 Si7",
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"formula_anonymous": "A6B7C16",
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"spacegroup": 225
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{
"id": "jvasp-96665",
"created_at": "2022-09-04T14:35:41.365769Z",
"updated_at": "2022-09-04T14:35:41.365787Z",
"structure_string": "Ta6 Fe16 Si7\n1.0\n6.861847 -0.000000 3.961689\n2.287282 6.469410 3.961689\n-0.000000 -0.000000 7.923377\nTa Fe Si\n6 16 7\ndirect\n0.796826 0.796826 0.203174 Ta\n0.203174 0.796826 0.796826 Ta\n0.203174 0.796826 0.203174 Ta\n0.796826 0.203174 0.796826 Ta\n0.203174 0.203174 0.796826 Ta\n0.796826 0.203174 0.203174 Ta\n0.172923 0.172923 0.481232 Fe\n0.827077 0.827077 0.827077 Fe\n0.827077 0.827077 0.518768 Fe\n0.380257 0.380257 0.380257 Fe\n0.619743 0.619743 0.140772 Fe\n0.140772 0.619743 0.619743 Fe\n0.619743 0.140772 0.619743 Fe\n0.859228 0.380257 0.380257 Fe\n0.380257 0.859228 0.380257 Fe\n0.172923 0.481232 0.172923 Fe\n0.481232 0.172923 0.172923 Fe\n0.619743 0.619743 0.619743 Fe\n0.518768 0.827077 0.827077 Fe\n0.380257 0.380257 0.859228 Fe\n0.172923 0.172923 0.172923 Fe\n0.827077 0.518768 0.827077 Fe\n0.500000 0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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"formula_full": "Ta6 Fe16 Si7",
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"formula_anonymous": "A6B7C16",
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"spacegroup": 225
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{
"id": "jvasp-22778",
"created_at": "2022-09-04T14:37:44.537166Z",
"updated_at": "2022-09-04T14:37:44.537195Z",
"structure_string": "Ta6 Ga4\n1.0\n6.883577 -0.000000 0.000000\n0.000000 6.883577 0.000000\n-0.000000 -0.000000 3.517642\nTa Ga\n6 4\ndirect\n0.824418 0.675582 0.500000 Ta\n0.324418 0.824418 0.500000 Ta\n0.175582 0.324418 0.500000 Ta\n0.675582 0.175582 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.126099 0.626100 0.000000 Ga\n0.626100 0.873901 0.000000 Ga\n0.373901 0.126099 0.000000 Ga\n0.873901 0.373901 0.000000 Ga\n",
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"elements": [
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"density": 13.594645348928264,
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"volume": 166.67865514355145,
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"formula_full": "Ta6 Ga4",
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"spacegroup": 127
},
{
"id": "jvasp-54994",
"created_at": "2022-09-04T14:37:13.130476Z",
"updated_at": "2022-09-04T14:37:13.130501Z",
"structure_string": "Ta6 Ir6\n1.0\n2.876672 0.000000 0.000000\n0.000000 4.864909 -0.000000\n0.000000 0.000000 13.854963\nTa Ir\n6 6\ndirect\n0.000000 0.950072 0.750000 Ta\n0.000000 0.325985 0.914714 Ta\n0.000000 0.674015 0.414714 Ta\n0.000000 0.674015 0.085286 Ta\n0.000000 0.049928 0.250000 Ta\n0.000000 0.325985 0.585286 Ta\n0.500000 0.458003 0.750000 Ir\n0.500000 0.541998 0.250000 Ir\n0.500000 0.824205 0.917708 Ir\n0.500000 0.824205 0.582292 Ir\n0.500000 0.175796 0.082292 Ir\n0.500000 0.175796 0.417708 Ir\n",
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"elements": [
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"chemical_system": "Ir-Ta",
"density": 19.174792554554106,
"density_atomic": 0.061888621376818685,
"volume": 193.89670884630144,
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"formula_full": "Ta6 Ir6",
"formula_reduced": "TaIr",
"formula_anonymous": "AB",
"energy_above_hull": 3.4684801499999995,
"spacegroup": 51
},
{
"id": "jvasp-119141",
"created_at": "2022-09-04T14:38:35.423975Z",
"updated_at": "2022-09-04T14:38:35.423993Z",
"structure_string": "Ta6 Mn1 C3 S6\n1.0\n5.683932 -0.001457 0.610632\n-2.939294 4.864940 0.610632\n0.042936 0.076082 8.528844\nTa Mn C S\n6 1 3 6\ndirect\n0.119438 0.119437 0.638487 Ta\n0.454485 0.786258 0.639994 Ta\n0.786259 0.454484 0.639994 Ta\n0.213742 0.545515 0.360006 Ta\n0.545515 0.213741 0.360006 Ta\n0.880563 0.880562 0.361512 Ta\n0.000000 0.000000 0.000000 Mn\n0.168609 0.831392 0.500000 C\n0.500000 0.500000 0.500000 C\n0.831392 0.168607 0.500000 C\n0.279471 0.279471 0.158921 S\n0.614315 0.946388 0.160679 S\n0.946389 0.614314 0.160679 S\n0.053612 0.385685 0.839321 S\n0.385686 0.053611 0.839321 S\n0.720530 0.720528 0.841079 S\n",
"nsites": 16,
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"elements": [
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"C",
"S"
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"density": 9.662560990777889,
"density_atomic": 0.06800559436708598,
"volume": 235.2747615679077,
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"formula_full": "Ta6 Mn1 C3 S6",
"formula_reduced": "Ta6Mn(CS2)3",
"formula_anonymous": "AB3C6D6",
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"spacegroup": 12
},
{
"id": "jvasp-12771",
"created_at": "2022-09-04T14:38:03.760313Z",
"updated_at": "2022-09-04T14:38:03.760337Z",
"structure_string": "Ta6 N10\n1.0\n3.898068 -0.000000 -0.000000\n-1.949035 5.165599 0.000000\n0.000000 0.000000 10.358205\nTa N\n6 10\ndirect\n0.802912 0.605822 0.750000 Ta\n0.133201 0.266402 0.939844 Ta\n0.866801 0.733599 0.060156 Ta\n0.866801 0.733599 0.439844 Ta\n0.197090 0.394178 0.250000 Ta\n0.133201 0.266402 0.560156 Ta\n0.952901 0.905799 0.880809 N\n0.308354 0.616706 0.073818 N\n0.691648 0.383294 0.926183 N\n0.308354 0.616706 0.426183 N\n0.763327 0.526651 0.250000 N\n0.691648 0.383294 0.573818 N\n0.952901 0.905799 0.619192 N\n0.047101 0.094201 0.380809 N\n0.236675 0.473349 0.750000 N\n0.047101 0.094201 0.119191 N\n",
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{
"id": "jvasp-89916",
"created_at": "2022-09-04T14:35:54.164230Z",
"updated_at": "2022-09-04T14:35:54.164255Z",
"structure_string": "Ta6 N3\n1.0\n-0.000028 0.000048 -4.967997\n-2.658516 -4.604606 0.000032\n-2.658446 4.604565 -0.000064\nTa N\n6 3\ndirect\n0.246455 0.333233 0.333239 Ta\n0.246456 0.666769 0.000006 Ta\n0.246472 0.000000 0.666775 Ta\n0.753545 0.666769 0.666763 Ta\n0.753544 0.333233 0.999996 Ta\n0.753527 0.000000 0.333227 Ta\n0.500000 0.666654 0.333328 N\n0.500000 0.333348 0.666674 N\n0.000000 0.000000 0.000000 N\n",
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},
{
"id": "jvasp-42248",
"created_at": "2022-09-04T14:36:04.687279Z",
"updated_at": "2022-09-04T14:36:04.687310Z",
"structure_string": "Ta6 O15\n1.0\n7.040888 0.000276 -0.000081\n-0.000171 7.208322 -0.007948\n-3.520250 -3.359510 5.406229\nTa O\n6 15\ndirect\n0.240844 0.991827 0.009436 Ta\n0.298492 0.578212 0.596982 Ta\n0.768589 0.991824 0.009432 Ta\n0.233953 0.984744 0.467908 Ta\n0.779509 0.033412 0.559017 Ta\n0.730951 0.480388 0.461904 Ta\n0.419114 0.295737 0.228102 O\n0.153793 0.037098 0.709574 O\n0.953293 0.087870 0.906590 O\n0.823098 0.329248 0.646197 O\n0.049264 0.885846 0.098523 O\n0.182910 0.664310 0.365817 O\n0.269740 0.291694 0.539479 O\n0.862690 0.972608 0.308280 O\n0.808993 0.295737 0.228102 O\n0.704102 0.713774 0.408201 O\n0.462625 0.870264 0.925249 O\n0.445592 0.972608 0.308283 O\n0.083848 0.657233 0.705857 O\n0.622011 0.657230 0.705853 O\n0.555778 0.037098 0.709573 O\n",
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{
"id": "jvasp-23478",
"created_at": "2022-09-04T14:37:31.672969Z",
"updated_at": "2022-09-04T14:37:31.672988Z",
"structure_string": "Ta6 Pb2 S12\n1.0\n2.908751 -5.038103 -0.000000\n2.908751 5.038103 -0.000000\n-0.000000 -0.000000 14.965326\nTa Pb S\n6 2 12\ndirect\n0.000000 0.000000 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n0.666667 0.333333 0.750000 Ta\n0.333333 0.666667 0.250000 Ta\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.662701 0.662701 0.854396 S\n0.662701 0.000000 0.354396 S\n0.337299 0.337299 0.354396 S\n0.337299 0.337299 0.145605 S\n0.000000 0.662701 0.145605 S\n0.662701 0.662701 0.645605 S\n0.662701 0.000000 0.145605 S\n0.337299 0.000000 0.645605 S\n0.000000 0.337299 0.854396 S\n0.000000 0.337299 0.645605 S\n0.337299 0.000000 0.854396 S\n0.000000 0.662701 0.354396 S\n",
"nsites": 20,
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],
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"spacegroup": 193
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{
"id": "jvasp-109145",
"created_at": "2022-09-04T14:38:19.535699Z",
"updated_at": "2022-09-04T14:38:19.535738Z",
"structure_string": "Ta6 Ru4\n1.0\n3.221407 -0.000000 0.000000\n0.000000 3.221407 0.000000\n0.000000 -0.000000 15.802324\nTa Ru\n6 4\ndirect\n0.000000 0.000000 0.895324 Ta\n0.000000 0.000000 0.104676 Ta\n0.000000 0.000000 0.304728 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.695272 Ta\n0.500000 0.500000 -0.000000 Ta\n0.500000 0.500000 0.208827 Ru\n0.500000 0.500000 0.402523 Ru\n0.500000 0.500000 0.597477 Ru\n0.500000 0.500000 0.791173 Ru\n",
"nsites": 10,
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"elements": [
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"density": 15.087374502791683,
"density_atomic": 0.06098005923059277,
"volume": 163.98803356660486,
"volume_molar": 9.875590210936995,
"formula_full": "Ta6 Ru4",
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"spacegroup": 123
},
{
"id": "jvasp-14769",
"created_at": "2022-09-04T14:38:12.418127Z",
"updated_at": "2022-09-04T14:38:12.418158Z",
"structure_string": "Ta6 Sb2\n1.0\n5.299668 -0.000000 0.000000\n0.000000 5.299668 0.000000\n-0.000000 -0.000000 5.299668\nTa Sb\n6 2\ndirect\n0.250000 0.000000 0.500000 Ta\n0.750000 0.000000 0.500000 Ta\n0.000000 0.500000 0.250000 Ta\n0.000000 0.500000 0.750000 Ta\n0.500000 0.750000 0.000000 Ta\n0.500000 0.250000 0.000000 Ta\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n",
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"formula_anonymous": "AB3",
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"spacegroup": 223
}
]
}