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{
"id": "jvasp-111324",
"created_at": "2022-09-04T14:38:46.667259Z",
"updated_at": "2022-09-04T14:38:46.667273Z",
"structure_string": "Au2 Cl8\n1.0\n6.162691 -0.579908 -3.996457\n-2.129739 5.811993 -3.996457\n0.447000 0.579908 7.331481\nAu Cl\n2 8\ndirect\n0.000000 0.000000 0.000000 Au\n0.750000 0.250000 0.499999 Au\n0.488001 0.295068 0.192932 Cl\n0.102135 0.295068 0.807067 Cl\n0.045068 0.352135 0.307067 Cl\n0.647865 -0.045068 0.692933 Cl\n0.261999 -0.045068 0.307067 Cl\n0.045068 0.738001 0.692932 Cl\n0.704932 -0.102135 0.192933 Cl\n0.704932 0.511999 0.807066 Cl\n",
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{
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"created_at": "2022-09-04T14:36:38.500834Z",
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"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",
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"volume_molar": 15.818795526587298,
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},
{
"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": [
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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",
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"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": [
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"density": 5.842334905862254,
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"volume": 304.54458558935033,
"volume_molar": 15.283419684291127,
"formula_full": "Au4 Cl8",
"formula_reduced": "AuCl2",
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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",
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"elements": [
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"volume": 203.29167547917353,
"volume_molar": 15.303138563397795,
"formula_full": "Au4 Cl4",
"formula_reduced": "AuCl",
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"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",
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"volume": 201.29433262510472,
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"formula_full": "Au4 Cl4",
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"spacegroup": 138
},
{
"id": "jvasp-86596",
"created_at": "2022-09-04T14:36:08.166041Z",
"updated_at": "2022-09-04T14:36:08.166062Z",
"structure_string": "Au2 C2 Cl2 O2\n1.0\n3.871824 0.000000 -0.959822\n0.000000 5.275107 -0.000000\n0.000794 -0.000000 8.292384\nAu C Cl O\n2 2 2 2\ndirect\n0.761760 0.250000 0.523521 Au\n0.238238 0.750000 0.476478 Au\n0.880549 0.250000 0.761102 C\n0.119449 0.750000 0.238898 C\n0.379596 0.750000 0.759195 Cl\n0.620402 0.250000 0.240805 Cl\n0.951498 0.250000 0.903000 O\n0.048500 0.750000 0.097000 O\n",
"nsites": 8,
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"elements": [
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"Cl",
"O"
],
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"density": 5.106613132935239,
"density_atomic": 0.047233855070526694,
"volume": 169.37004163761122,
"volume_molar": 12.749627890859447,
"formula_full": "Au2 C2 Cl2 O2",
"formula_reduced": "AuCClO",
"formula_anonymous": "ABCD",
"energy_above_hull": 2.1262837843749995,
"spacegroup": 63
},
{
"id": "jvasp-85998",
"created_at": "2022-09-04T14:36:04.227753Z",
"updated_at": "2022-09-04T14:36:04.227780Z",
"structure_string": "Au2 C2 Cl2 O2\n1.0\n3.777337 -0.000000 -0.936399\n-0.000000 5.363890 -0.000000\n0.053040 0.000000 8.300848\nAu C Cl O\n2 2 2 2\ndirect\n0.762193 0.250000 0.524384 Au\n0.237808 0.750000 0.475616 Au\n0.880665 0.250000 0.761328 C\n0.119336 0.750000 0.238672 C\n0.378786 0.750000 0.757572 Cl\n0.621215 0.250000 0.242428 Cl\n0.951441 0.250000 0.902882 O\n0.048560 0.750000 0.097118 O\n",
"nsites": 8,
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"density": 5.134452200260955,
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"volume": 168.45171504536657,
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"formula_full": "Au2 C2 Cl2 O2",
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},
{
"id": "jvasp-120386",
"created_at": "2022-09-04T14:38:53.886208Z",
"updated_at": "2022-09-04T14:38:53.886245Z",
"structure_string": "Au1 C1 Cl1\n1.0\n4.482154 0.000000 -0.000000\n-2.241077 3.881659 0.000000\n-0.000000 0.000000 2.906661\nAu C Cl\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Au\n0.333331 0.666666 0.000000 C\n0.666665 0.333333 0.000000 Cl\n",
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"density_atomic": 0.05932294689218976,
"volume": 50.57065026543664,
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"formula_full": "Au1 C1 Cl1",
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"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-31962",
"created_at": "2022-09-04T14:38:35.594857Z",
"updated_at": "2022-09-04T14:38:35.594885Z",
"structure_string": "Au2 C10 S8 Cl8\n1.0\n8.158447 -0.050845 0.728899\n0.641198 8.409963 2.243800\n0.010168 0.100085 8.727150\nAu C S Cl\n2 10 8 8\ndirect\n0.869085 0.151055 0.151055 Au\n0.130915 0.848944 0.848945 Au\n0.331365 0.658866 0.528780 C\n0.075072 0.520985 0.520986 C\n0.594761 0.051448 0.658568 C\n0.331365 0.528780 0.658867 C\n0.594761 0.658568 0.051448 C\n0.924929 0.479015 0.479015 C\n0.405240 0.341432 0.948552 C\n0.405240 0.948552 0.341432 C\n0.668636 0.471220 0.341133 C\n0.668636 0.341133 0.471220 C\n0.169262 0.687409 0.410166 S\n0.830739 0.589834 0.312591 S\n0.487767 0.478311 0.796984 S\n0.512234 0.521688 0.203016 S\n0.830739 0.312591 0.589834 S\n0.169262 0.410165 0.687409 S\n0.487767 0.796984 0.478312 S\n0.512234 0.203016 0.521688 S\n0.855437 0.382188 0.945712 Cl\n0.683031 0.038099 0.038099 Cl\n0.144564 0.054287 0.617812 Cl\n0.855437 0.945712 0.382188 Cl\n0.079393 0.250392 0.250392 Cl\n0.144564 0.617812 0.054288 Cl\n0.316970 0.961901 0.961901 Cl\n0.920608 0.749608 0.749608 Cl\n",
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"formula_full": "Au2 C10 S8 Cl8",
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{
"id": "jvasp-118928",
"created_at": "2022-09-04T14:38:54.101897Z",
"updated_at": "2022-09-04T14:38:54.101928Z",
"structure_string": "Au1 C3\n1.0\n6.002237 0.196965 -0.518820\n-1.793399 -2.833615 -0.499318\n-0.364107 -1.731720 -3.782534\nAu C\n1 3\ndirect\n0.437858 0.431897 0.338527 Au\n0.872893 0.089961 0.117684 C\n-0.007052 0.593984 0.732720 C\n-0.003982 0.940177 0.389456 C\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",
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"elements": [
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}