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{
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{
"id": "jvasp-5470",
"created_at": "2022-09-04T14:38:08.716787Z",
"updated_at": "2022-09-04T14:38:08.716819Z",
"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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"S",
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],
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"volume": 752.181836597794,
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"formula_full": "Au4 S4 Cl20",
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{
"id": "jvasp-2130",
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"structure_string": "Au4 S2\n1.0\n5.300446 0.000000 0.000000\n0.000000 5.300446 0.000000\n0.000000 0.000000 5.300446\nAu S\n4 2\ndirect\n0.250000 0.250000 0.750001 Au\n0.750001 0.250000 0.250000 Au\n0.250000 0.750001 0.250000 Au\n0.750001 0.750001 0.750001 Au\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n",
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"density_atomic": 0.04029155301297611,
"volume": 148.91458758285313,
"volume_molar": 14.946410127354829,
"formula_full": "Au4 S2",
"formula_reduced": "Au2S",
"formula_anonymous": "AB2",
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"spacegroup": 224
},
{
"id": "jvasp-12739",
"created_at": "2022-09-04T14:37:09.991324Z",
"updated_at": "2022-09-04T14:37:09.991353Z",
"structure_string": "Au4 O6\n1.0\n3.744157 0.000000 1.120299\n1.872078 5.319067 0.560149\n0.008771 0.000000 6.787517\nAu O\n4 6\ndirect\n0.934287 0.233505 0.408270 Au\n0.576062 0.766495 0.591731 Au\n0.417792 0.266495 0.908270 Au\n0.592557 0.733506 0.091731 Au\n0.436841 0.500000 0.500000 O\n0.186840 -0.000000 0.000000 O\n0.772139 0.037340 0.664097 O\n0.473574 0.962661 0.335904 O\n0.686235 0.537340 0.835904 O\n0.059477 0.462661 0.164097 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Au",
"O"
],
"chemical_system": "Au-O",
"density": 10.861790007718568,
"density_atomic": 0.07400609860648469,
"volume": 135.12399907976993,
"volume_molar": 8.13735742512485,
"formula_full": "Au4 O6",
"formula_reduced": "Au2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.6868351279999998,
"spacegroup": 43
},
{
"id": "jvasp-61968",
"created_at": "2022-09-04T14:35:58.394495Z",
"updated_at": "2022-09-04T14:35:58.394525Z",
"structure_string": "Au4 N8\n1.0\n5.480594 0.000000 -0.000000\n-0.000000 5.480594 0.000000\n0.000000 0.000000 5.480594\nAu N\n4 8\ndirect\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.062603 0.562603 0.937396 N\n0.437396 0.437396 0.437396 N\n0.937396 0.062603 0.562603 N\n0.562603 0.937396 0.062603 N\n0.937396 0.437396 0.062603 N\n0.562603 0.562603 0.562603 N\n0.062603 0.937396 0.437396 N\n0.437396 0.062603 0.937396 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Au",
"N"
],
"chemical_system": "Au-N",
"density": 9.077579239814707,
"density_atomic": 0.07289510288950594,
"volume": 164.62011197363344,
"volume_molar": 8.26137905193485,
"formula_full": "Au4 N8",
"formula_reduced": "AuN2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.4454346900000004,
"spacegroup": 205
},
{
"id": "jvasp-3849",
"created_at": "2022-09-04T14:36:01.429161Z",
"updated_at": "2022-09-04T14:36:01.429186Z",
"structure_string": "Au4 I4\n1.0\n4.327095 0.000000 0.000000\n0.000000 4.327095 0.000000\n0.000000 0.000000 14.009626\nAu I\n4 4\ndirect\n0.750001 0.250000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n0.750001 0.750001 0.250000 Au\n0.250000 0.750001 0.750000 Au\n0.000000 0.500001 0.595538 I\n0.000000 0.500001 0.095538 I\n0.500001 0.000000 0.404462 I\n0.500001 0.000000 0.904462 I\n",
"nsites": 8,
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"elements": [
"Au",
"I"
],
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"density": 8.200905388110758,
"density_atomic": 0.030497945587356155,
"volume": 262.3127507748142,
"volume_molar": 19.746053853859127,
"formula_full": "Au4 I4",
"formula_reduced": "AuI",
"formula_anonymous": "AB",
"energy_above_hull": 0.0423218925,
"spacegroup": 138
},
{
"id": "jvasp-63865",
"created_at": "2022-09-04T14:36:11.315697Z",
"updated_at": "2022-09-04T14:36:11.315731Z",
"structure_string": "Au4 Cl8\n1.0\n6.768245 0.157767 -0.024385\n0.626987 6.678119 0.057981\n2.230808 0.196529 6.745722\nAu Cl\n4 8\ndirect\n0.735979 0.516600 0.468807 Au\n0.264023 0.483401 0.531192 Au\n0.638224 0.234168 0.088535 Au\n0.361778 0.765833 0.911463 Au\n0.851675 0.219316 0.299217 Cl\n0.148327 0.780685 0.700782 Cl\n0.343269 0.181252 0.371909 Cl\n0.656733 0.818748 0.628090 Cl\n0.427367 0.258457 0.885335 Cl\n0.572635 0.741543 0.114663 Cl\n0.925312 0.287709 0.817431 Cl\n0.074690 0.712291 0.182568 Cl\n",
"nsites": 12,
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"elements": [
"Au",
"Cl"
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"chemical_system": "Au-Cl",
"density": 5.8424774801678785,
"density_atomic": 0.03940405908250351,
"volume": 304.53715377074775,
"volume_molar": 15.283046722143398,
"formula_full": "Au4 Cl8",
"formula_reduced": "AuCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1047585683333333,
"spacegroup": 2
},
{
"id": "jvasp-88679",
"created_at": "2022-09-04T14:35:59.218080Z",
"updated_at": "2022-09-04T14:35:59.218112Z",
"structure_string": "Au4 Cl8\n1.0\n6.443764 0.130723 2.071744\n0.581389 6.674062 0.320643\n0.035978 0.118373 7.107896\nAu Cl\n4 8\ndirect\n0.735962 0.516637 0.468667 Au\n0.264038 0.483361 0.531332 Au\n0.638002 0.234164 0.088519 Au\n0.361998 0.765835 0.911480 Au\n0.851619 0.219356 0.298989 Cl\n0.148381 0.780643 0.701010 Cl\n0.343142 0.181190 0.371985 Cl\n0.656858 0.818808 0.628014 Cl\n0.427020 0.258417 0.885503 Cl\n0.572980 0.741582 0.114496 Cl\n0.925031 0.287692 0.817321 Cl\n0.074968 0.712307 0.182679 Cl\n",
"nsites": 12,
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"elements": [
"Au",
"Cl"
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"density": 5.842334905862254,
"density_atomic": 0.03940309750303973,
"volume": 304.54458558935033,
"volume_molar": 15.283419684291127,
"formula_full": "Au4 Cl8",
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"formula_anonymous": "AB2",
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"spacegroup": 2
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{
"id": "jvasp-4173",
"created_at": "2022-09-04T14:36:34.483590Z",
"updated_at": "2022-09-04T14:36:34.483605Z",
"structure_string": "Au4 Cl4\n1.0\n6.482389 0.071734 0.106530\n-2.875367 5.810230 -0.106530\n-2.875367 -2.283683 5.343680\nAu Cl\n4 4\ndirect\n-0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 -0.000000 Au\n0.500000 -0.000000 0.000000 Au\n0.249999 0.817661 0.567661 Cl\n0.250000 0.432339 0.182339 Cl\n0.749999 0.567660 0.817661 Cl\n0.750000 0.182339 0.432339 Cl\n",
"nsites": 8,
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"elements": [
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"density": 7.593852985020481,
"density_atomic": 0.03935232459048511,
"volume": 203.29167547917353,
"volume_molar": 15.303138563397795,
"formula_full": "Au4 Cl4",
"formula_reduced": "AuCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.0825908187499999,
"spacegroup": 141
},
{
"id": "jvasp-99734",
"created_at": "2022-09-04T14:36:38.754417Z",
"updated_at": "2022-09-04T14:36:38.754446Z",
"structure_string": "Au4 Cl4\n1.0\n4.316346 -0.000000 -0.000000\n0.000000 4.316346 0.000000\n0.000000 0.000000 10.804360\nAu Cl\n4 4\ndirect\n0.250000 0.750001 0.750000 Au\n0.750001 0.750001 0.250000 Au\n0.250000 0.250000 0.250000 Au\n0.750001 0.250000 0.750000 Au\n0.500000 0.000000 0.915041 Cl\n0.500000 0.000000 0.415041 Cl\n0.000000 0.500000 0.084959 Cl\n0.000000 0.500000 0.584959 Cl\n",
"nsites": 8,
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"volume": 201.29433262510472,
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"formula_full": "Au4 Cl4",
"formula_reduced": "AuCl",
"formula_anonymous": "AB",
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"spacegroup": 138
},
{
"id": "jvasp-4252",
"created_at": "2022-09-04T14:36:38.500834Z",
"updated_at": "2022-09-04T14:36:38.500854Z",
"structure_string": "Au4 Cl12\n1.0\n0.000000 6.453787 -0.110920\n11.011806 0.000000 0.000000\n0.000000 -2.708967 -5.867278\nAu Cl\n4 12\ndirect\n0.261255 0.588258 0.960686 Au\n0.238745 0.088258 0.039314 Au\n0.738745 0.411742 0.039314 Au\n0.761255 0.911742 0.960686 Au\n0.105138 0.659545 0.198300 Cl\n0.394862 0.159545 0.801701 Cl\n0.894862 0.340456 0.801701 Cl\n0.605138 0.840456 0.198300 Cl\n0.938923 0.993285 0.733488 Cl\n0.561077 0.493285 0.266513 Cl\n0.061077 0.006715 0.266513 Cl\n0.438923 0.506716 0.733488 Cl\n0.476031 0.826508 0.657598 Cl\n0.023969 0.326508 0.342402 Cl\n0.523969 0.173492 0.342402 Cl\n-0.023969 0.673493 0.657598 Cl\n",
"nsites": 16,
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"elements": [
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"density": 4.793752602487424,
"density_atomic": 0.03806952779608499,
"volume": 420.28364748052945,
"volume_molar": 15.818795526587298,
"formula_full": "Au4 Cl12",
"formula_reduced": "AuCl3",
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"spacegroup": 14
},
{
"id": "jvasp-62413",
"created_at": "2022-09-04T14:35:48.102331Z",
"updated_at": "2022-09-04T14:35:48.102354Z",
"structure_string": "Au4 C4 S8 Cl12\n1.0\n5.098832 7.514913 0.061753\n-5.098832 7.514913 0.061753\n0.000000 5.644359 9.095171\nAu C S Cl\n4 4 8 12\ndirect\n0.945366 0.710536 0.539312 Au\n0.289464 0.054634 0.960687 Au\n0.054634 0.289464 0.460687 Au\n0.710536 0.945366 0.039312 Au\n0.251650 0.697415 0.550406 C\n0.302585 0.748350 0.949593 C\n0.748350 0.302585 0.449593 C\n0.697415 0.251650 0.050406 C\n0.147413 0.835145 0.074554 S\n0.164855 0.852587 0.425445 S\n0.548465 0.138576 0.168270 S\n0.861424 0.451535 0.331729 S\n0.451535 0.861424 0.831729 S\n0.138576 0.548465 0.668270 S\n0.852587 0.164855 0.925445 S\n0.835145 0.147413 0.574554 S\n0.896876 0.787446 0.885484 Cl\n0.435834 0.692796 0.554695 Cl\n0.307204 0.564166 0.945304 Cl\n0.564166 0.307204 0.445304 Cl\n0.692796 0.435834 0.054695 Cl\n0.787446 0.896876 0.385484 Cl\n0.539022 0.750085 0.176986 Cl\n0.249915 0.460978 0.323014 Cl\n0.460978 0.249915 0.823013 Cl\n0.750085 0.539022 0.676986 Cl\n0.212554 0.103124 0.614515 Cl\n0.103124 0.212554 0.114515 Cl\n",
"nsites": 28,
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"elements": [
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"C",
"S",
"Cl"
],
"chemical_system": "Au-C-Cl-S",
"density": 3.634688067760092,
"density_atomic": 0.04037782398839657,
"volume": 693.4499493594899,
"volume_molar": 14.914475732348999,
"formula_full": "Au4 C4 S8 Cl12",
"formula_reduced": "AuCS2Cl3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 15
},
{
"id": "jvasp-86892",
"created_at": "2022-09-04T14:35:54.934915Z",
"updated_at": "2022-09-04T14:35:54.934945Z",
"structure_string": "Au4 Br4\n1.0\n6.024684 0.117612 -3.121107\n-3.826349 5.578240 -0.542446\n0.080675 -0.117612 6.784660\nAu Br\n4 4\ndirect\n-0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 -0.000001 Au\n0.500000 -0.000000 -0.000000 Au\n0.749999 0.566402 0.816401 Br\n0.249999 0.816402 0.566401 Br\n0.250000 0.433598 0.183597 Br\n0.749999 0.183598 0.433597 Br\n",
"nsites": 8,
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"elements": [
"Au",
"Br"
],
"chemical_system": "Au-Br",
"density": 7.972271929721172,
"density_atomic": 0.03468056856152811,
"volume": 230.6767256657542,
"volume_molar": 17.364596400188454,
"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0794958374999999,
"spacegroup": 141
}
]
}