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{
"id": "jvasp-118916",
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"structure_string": "Au1 C1 N2\n1.0\n1.810777 1.045453 4.671411\n-1.810777 1.045453 4.671411\n-0.000000 -2.090906 4.671411\nAu C N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Au\n0.499999 0.499999 0.500004 C\n0.588656 0.588656 0.588662 N\n0.411341 0.411341 0.411345 N\n",
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{
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"structure_string": "Au1 C1 N1\n1.0\n3.801396 0.000000 0.000000\n-1.900698 3.292106 -0.000000\n0.000000 0.000000 2.983768\nAu C N\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Au\n0.333333 0.666668 0.000000 C\n0.666667 0.333334 0.000000 N\n",
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{
"id": "jvasp-120389",
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"structure_string": "Au1 C1 N2\n1.0\n4.436037 0.000000 0.000000\n-0.000000 4.436037 -0.000000\n-0.000000 -0.000000 3.674233\nAu C N\n1 1 2\ndirect\n0.500001 0.500001 0.765348 Au\n0.000000 0.000000 0.650930 C\n0.000000 0.000000 0.328780 N\n0.500001 0.500001 0.264939 N\n",
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{
"id": "jvasp-120390",
"created_at": "2022-09-04T14:38:53.878781Z",
"updated_at": "2022-09-04T14:38:53.878800Z",
"structure_string": "Au1 C2 N1\n1.0\n2.656977 -0.000000 0.000000\n0.000000 2.656977 0.000000\n-0.000000 -0.000000 5.160773\nAu C N\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Au\n0.000000 0.500000 -0.169045 C\n0.500000 0.000000 0.169045 C\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
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"density": 10.710673012824142,
"density_atomic": 0.10979173410925419,
"volume": 36.43261519140944,
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"formula_full": "Au1 C2 N1",
"formula_reduced": "AuC2N",
"formula_anonymous": "ABC2",
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"spacegroup": 115
},
{
"id": "jvasp-120392",
"created_at": "2022-09-04T14:38:48.900103Z",
"updated_at": "2022-09-04T14:38:48.900119Z",
"structure_string": "Au1 C1 N1\n1.0\n3.394474 -0.000000 0.000000\n-1.697237 2.939701 -0.000000\n0.000000 -0.000000 5.108521\nAu C N\n1 1 1\ndirect\n0.000000 0.000000 0.018919 Au\n0.000000 0.000000 0.399697 C\n0.000000 0.000000 0.627385 N\n",
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"elements": [
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"density": 7.263599820093878,
"density_atomic": 0.058850536321782575,
"volume": 50.976595754312584,
"volume_molar": 10.232941169936291,
"formula_full": "Au1 C1 N1",
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"formula_anonymous": "ABC",
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"spacegroup": 183
},
{
"id": "jvasp-12903",
"created_at": "2022-09-04T14:38:06.191775Z",
"updated_at": "2022-09-04T14:38:06.191798Z",
"structure_string": "Tl2 Au2 Cl8\n1.0\n5.726685 0.000000 0.000000\n-2.863342 5.899199 -1.246209\n0.000000 0.105165 9.856695\nTl Au Cl\n2 2 8\ndirect\n0.235190 0.000001 0.750000 Tl\n0.764810 0.000000 0.250000 Tl\n0.000000 0.500000 -0.000000 Au\n0.500000 0.500001 0.500000 Au\n0.710079 0.534715 0.851131 Cl\n0.175365 0.465286 0.648868 Cl\n0.289921 0.465286 0.148868 Cl\n0.824635 0.534715 0.351132 Cl\n0.312788 0.111123 0.428929 Cl\n0.201666 0.888878 0.071071 Cl\n0.687212 0.888878 0.571071 Cl\n0.798334 0.111123 0.928929 Cl\n",
"nsites": 12,
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"elements": [
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"Au",
"Cl"
],
"chemical_system": "Au-Cl-Tl",
"density": 5.405090194043836,
"density_atomic": 0.03595636863118204,
"volume": 333.7378177170365,
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"formula_full": "Tl2 Au2 Cl8",
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{
"id": "jvasp-78754",
"created_at": "2022-09-04T14:37:01.720203Z",
"updated_at": "2022-09-04T14:37:01.720221Z",
"structure_string": "Ti1 Au1 Cl1\n1.0\n3.780736 0.000000 2.182810\n1.260245 3.564513 2.182810\n-0.000000 -0.000000 4.365619\nTi Au Cl\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Au\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 3,
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"elements": [
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],
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{
"id": "jvasp-14342",
"created_at": "2022-09-04T14:36:57.544958Z",
"updated_at": "2022-09-04T14:36:57.544966Z",
"structure_string": "Te4 Au2 Cl2\n1.0\n4.091898 0.000000 0.000000\n-2.045949 6.111434 -0.000000\n0.000000 -0.000000 8.786088\nTe Au Cl\n4 2 2\ndirect\n0.610257 0.220516 0.951938 Te\n0.389742 0.779484 0.048062 Te\n0.389742 0.779484 0.451938 Te\n0.610257 0.220516 0.548062 Te\n0.910105 0.820209 0.250000 Au\n0.089895 0.179790 0.750000 Au\n0.165153 0.330305 0.250000 Cl\n0.834847 0.669694 0.750000 Cl\n",
"nsites": 8,
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"density": 7.370496516230265,
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"volume": 219.71690568745873,
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"formula_full": "Te4 Au2 Cl2",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-5503",
"created_at": "2022-09-04T14:35:52.407980Z",
"updated_at": "2022-09-04T14:35:52.408000Z",
"structure_string": "Te2 Au2 Cl14\n1.0\n7.542840 0.171897 0.252868\n0.144380 7.512658 -0.075042\n-0.558678 -1.784864 8.868093\nTe Au Cl\n2 2 14\ndirect\n0.319498 0.224903 0.775220 Te\n0.680501 0.775099 0.224780 Te\n0.074355 0.781971 0.553420 Au\n0.925644 0.218030 0.446580 Au\n0.796876 0.675973 -0.017672 Cl\n0.203124 0.324028 0.017673 Cl\n0.101794 0.907097 0.809024 Cl\n0.898205 0.092904 0.190976 Cl\n0.777519 0.732442 0.576021 Cl\n0.222481 0.267560 0.423979 Cl\n0.951674 0.337085 0.703476 Cl\n0.579123 0.484691 0.231346 Cl\n0.371166 0.837582 0.533405 Cl\n0.628834 0.162419 0.466595 Cl\n0.408511 0.880684 0.131408 Cl\n0.591488 0.119318 0.868592 Cl\n0.048326 0.662916 0.296524 Cl\n0.420876 0.515311 0.768654 Cl\n",
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"density": 3.7867989025550686,
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"formula_full": "Te2 Au2 Cl14",
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{
"id": "jvasp-18444",
"created_at": "2022-09-04T14:35:57.478487Z",
"updated_at": "2022-09-04T14:35:57.478524Z",
"structure_string": "Te4 Au2 Cl2\n1.0\n4.091898 0.000000 0.000000\n-2.045949 6.111434 -0.000000\n0.000000 0.000000 8.786088\nTe Au Cl\n4 2 2\ndirect\n0.610257 0.220516 0.951938 Te\n0.389742 0.779484 0.048062 Te\n0.389742 0.779484 0.451938 Te\n0.610257 0.220516 0.548062 Te\n0.910105 0.820209 0.250000 Au\n0.089895 0.179790 0.750000 Au\n0.165153 0.330305 0.250000 Cl\n0.834847 0.669694 0.750000 Cl\n",
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"formula_full": "Te4 Au2 Cl2",
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},
{
"id": "jvasp-5506",
"created_at": "2022-09-04T14:36:02.120132Z",
"updated_at": "2022-09-04T14:36:02.120158Z",
"structure_string": "Au4 Se4 Cl28\n1.0\n0.000000 8.376473 0.032525\n9.991076 0.000000 0.000000\n0.000000 -3.859421 -11.602832\nAu Se Cl\n4 4 28\ndirect\n0.776453 0.079684 0.945292 Au\n0.223546 0.579685 0.554707 Au\n0.223546 0.920316 0.054707 Au\n0.776453 0.420316 0.445293 Au\n0.757104 0.705430 0.003014 Se\n0.242895 0.205430 0.496986 Se\n0.242895 0.294570 0.996986 Se\n0.757104 0.794570 0.503014 Se\n0.937541 0.252152 0.053253 Cl\n0.731796 0.299572 0.278188 Cl\n0.268204 0.799572 0.221811 Cl\n0.268204 0.700428 0.721811 Cl\n0.731796 0.200428 0.778188 Cl\n0.717076 0.950344 0.368755 Cl\n0.282924 0.049657 0.631244 Cl\n0.282924 0.450344 0.131244 Cl\n0.062459 0.752153 0.446746 Cl\n0.894393 0.911602 0.656592 Cl\n0.105607 0.411602 0.843407 Cl\n0.717076 0.549657 0.868755 Cl\n0.062459 0.747848 0.946746 Cl\n0.184595 0.040725 0.883445 Cl\n0.815405 0.959276 0.116555 Cl\n0.184595 0.459276 0.383445 Cl\n0.105607 0.088399 0.343408 Cl\n0.815405 0.540725 0.616554 Cl\n0.613753 0.907855 0.838330 Cl\n0.386247 0.407855 0.661669 Cl\n0.386246 0.092145 0.161670 Cl\n0.613753 0.592146 0.338330 Cl\n0.507794 0.810299 0.528872 Cl\n0.492205 0.310299 0.971127 Cl\n0.492205 0.189702 0.471127 Cl\n0.507794 0.689702 0.028872 Cl\n0.937541 0.247848 0.553253 Cl\n0.894393 0.588399 0.156592 Cl\n",
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{
"id": "jvasp-5470",
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"structure_string": "Au4 S4 Cl20\n1.0\n0.000000 8.023561 -0.072071\n8.070099 0.000000 0.000000\n0.000000 -5.711018 -11.565242\nAu S Cl\n4 4 20\ndirect\n0.910597 0.677447 0.341492 Au\n0.089402 0.177447 0.158508 Au\n0.089402 0.322553 0.658508 Au\n0.910597 0.822553 0.841491 Au\n0.762686 0.773645 0.963066 S\n0.762686 0.726355 0.463066 S\n0.237314 0.226355 0.036934 S\n0.237313 0.273645 0.536933 S\n0.076947 0.629241 0.235109 Cl\n0.643429 0.784737 0.675549 Cl\n0.356570 0.284737 0.824451 Cl\n0.248325 0.022022 0.544566 Cl\n0.643429 0.715263 0.175549 Cl\n0.751674 0.522022 0.955433 Cl\n0.923052 0.129241 0.264890 Cl\n0.356570 0.215263 0.324451 Cl\n0.923052 0.370759 0.764890 Cl\n0.820455 0.349871 0.485873 Cl\n0.179544 0.650129 0.514127 Cl\n0.820455 0.150129 0.985873 Cl\n0.248325 0.477978 0.044566 Cl\n0.179544 0.849871 0.014127 Cl\n0.508374 0.167132 0.123666 Cl\n0.508374 0.332868 0.623666 Cl\n0.491625 0.832868 0.876334 Cl\n0.491626 0.667132 0.376334 Cl\n0.076947 0.870759 0.735109 Cl\n0.751675 0.977978 0.455433 Cl\n",
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],
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"formula_full": "Au4 S4 Cl20",
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"spacegroup": 14
}
]
}