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{
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"spacegroup": 14
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{
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"structure_string": "Ag4 H8 C4 S8 N4\n1.0\n-8.060139 0.000000 0.000000\n0.000000 8.060139 0.000000\n4.030069 -4.030069 -6.301489\nAg H C S N\n4 8 4 8 4\ndirect\n0.096012 0.596012 0.192025 Ag\n0.653988 0.653988 0.307975 Ag\n0.403988 0.903988 0.807975 Ag\n0.346012 0.346012 0.692025 Ag\n0.008173 0.574902 0.829468 H\n0.741827 0.995434 0.670532 H\n0.821295 0.254566 0.829468 H\n0.928705 0.675098 0.670532 H\n0.745434 0.991827 0.170532 H\n0.004566 0.071295 0.329468 H\n0.425098 0.178705 0.170532 H\n0.324902 0.258173 0.329468 H\n0.738415 0.625000 0.750000 C\n0.011585 0.125000 0.750000 C\n0.875000 0.261585 0.250000 C\n0.375000 0.988415 0.250000 C\n0.711795 0.552542 0.900429 S\n0.038205 0.902113 0.599571 S\n0.188633 0.347887 0.900429 S\n0.561367 0.697458 0.599571 S\n0.652113 0.288205 0.099571 S\n0.097887 0.438633 0.400429 S\n0.447458 0.811367 0.099571 S\n0.302542 0.961795 0.400429 S\n0.903330 0.625000 0.750000 N\n0.846670 0.125000 0.750000 N\n0.875000 0.096670 0.250000 N\n0.375000 0.153330 0.250000 N\n",
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{
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"elements": [
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"density": 12.433692600006895,
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"spacegroup": 127
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{
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"structure_string": "Ag4 Hg2 Ge2 S8\n1.0\n-0.006798 0.000000 -6.712016\n0.000000 -7.021165 0.000000\n-8.154697 0.000000 -0.008302\nAg Hg Ge S\n4 2 2 8\ndirect\n0.973209 0.188216 0.245304 Ag\n0.473209 0.811784 0.745304 Ag\n0.954776 0.652710 0.499948 Ag\n0.454776 0.347290 0.999948 Ag\n0.971575 0.188752 0.755133 Hg\n0.471575 0.811248 0.255133 Hg\n0.457467 0.317702 0.499674 Ge\n0.957467 0.682298 0.999674 Ge\n0.337670 0.618542 0.503119 S\n0.837670 0.381458 0.003119 S\n0.350700 0.169039 0.269801 S\n0.354823 0.166410 0.730186 S\n0.854823 0.833590 0.230186 S\n0.850700 0.830961 0.769801 S\n0.793780 0.321484 0.496835 S\n0.293780 0.678516 0.996835 S\n",
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{
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"structure_string": "Ag4 Hg2 S2 I4\n1.0\n3.841220 -7.061867 0.000000\n3.841220 7.061867 0.000000\n0.000000 0.000000 7.317679\nAg Hg S I\n4 2 2 4\ndirect\n0.505795 0.182497 0.229782 Ag\n0.182497 0.505795 0.229782 Ag\n0.817503 0.494205 0.729782 Ag\n0.494205 0.817503 0.729782 Ag\n0.024437 0.024437 0.585806 Hg\n0.975563 0.975563 0.085806 Hg\n0.202932 0.202932 0.314873 S\n0.797068 0.797068 0.814873 S\n0.456450 0.138012 0.832778 I\n0.138012 0.456450 0.832778 I\n0.543550 0.861988 0.332778 I\n0.861988 0.543550 0.332778 I\n",
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{
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{
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"density": 12.105573628551594,
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"formula_full": "Ag4 Hg4",
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{
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"structure_string": "Ag4 Hg4 S4 Br1 Cl3\n1.0\n4.538843 0.000000 0.000000\n0.013562 6.980989 0.000000\n0.011766 0.062472 13.284895\nAg Hg S Br Cl\n4 4 4 1 3\ndirect\n0.012024 0.790099 0.457361 Ag\n0.011588 0.211102 0.544301 Ag\n0.987252 0.291745 0.043733 Ag\n0.987558 0.705153 0.949779 Ag\n0.501077 0.627531 0.244061 Hg\n0.504748 0.370571 0.757356 Hg\n0.495424 0.128734 0.262097 Hg\n0.496558 0.871745 0.739496 Hg\n0.509305 0.861151 0.378621 S\n0.509056 0.137599 0.623569 S\n0.489144 0.362789 0.127331 S\n0.491765 0.635538 0.872781 S\n0.004816 0.874179 0.127765 Br\n0.000060 0.133247 0.870030 Cl\n0.999898 0.371000 0.372063 Cl\n0.999726 0.627817 0.629655 Cl\n",
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"elements": [
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"formula_full": "Ag4 Hg4 S4 Br1 Cl3",
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{
"id": "mp-560067",
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"structure_string": "Ag4 Hg4 S4 Br4\n1.0\n4.677544 0.000000 0.000000\n0.000000 9.804695 0.000000\n0.000000 0.000000 9.963082\nAg Hg S Br\n4 4 4 4\ndirect\n0.000000 0.209328 0.415212 Ag\n0.000000 0.790672 0.584788 Ag\n0.000000 0.209328 0.084788 Ag\n0.000000 0.790672 0.915212 Ag\n0.500000 0.229300 0.750000 Hg\n0.500000 0.770700 0.250000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.254252 0.991671 S\n0.500000 0.745748 0.008329 S\n0.500000 0.745748 0.491671 S\n0.500000 0.254252 0.508329 S\n0.000000 0.012433 0.750000 Br\n0.000000 0.535219 0.750000 Br\n0.000000 0.464781 0.250000 Br\n0.000000 0.987567 0.250000 Br\n",
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"density": 6.111590113044165,
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"formula_full": "Ag4 Hg4 S4 Br4",
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{
"id": "mp-558446",
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"structure_string": "Ag4 Hg4 S4 I4\n1.0\n4.685474 0.000000 0.000000\n0.000000 10.161083 0.000000\n0.000000 0.000000 10.370884\nAg Hg S I\n4 4 4 4\ndirect\n0.000000 0.208266 0.427923 Ag\n0.000000 0.791734 0.927923 Ag\n0.000000 0.791734 0.572077 Ag\n0.000000 0.208266 0.072077 Ag\n0.500000 0.236980 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.763020 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.261321 0.516693 S\n0.500000 0.738679 0.483307 S\n0.500000 0.261321 0.983307 S\n0.500000 0.738679 0.016693 S\n0.000000 0.537424 0.750000 I\n0.000000 0.995375 0.250000 I\n0.000000 0.462576 0.250000 I\n0.000000 0.004625 0.750000 I\n",
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"formula_full": "Ag4 Hg4 S4 I4",
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"energy_uncorrected": -38.53394614,
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"total_magnetization": 6.92e-05,
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"updated_at": "2021-11-28T01:36:21.682000Z",
"spacegroup": 51
},
{
"id": "mp-23140",
"created_at": "2022-09-04T14:45:16.034339Z",
"structure_string": "Ag4 Hg4 S4 I4\n1.0\n7.265918 0.000000 0.000000\n0.000000 7.882773 0.000000\n0.000000 0.000000 8.791262\nAg Hg S I\n4 4 4 4\ndirect\n0.094143 0.172082 0.393416 Ag\n0.594143 0.327918 0.606584 Ag\n0.405857 0.827918 0.893416 Ag\n0.905857 0.672082 0.106584 Ag\n0.249849 0.266554 0.988372 Hg\n0.250151 0.733446 0.488373 Hg\n0.750151 0.766554 0.511628 Hg\n0.749849 0.233446 0.011628 Hg\n0.001788 0.356159 0.149912 S\n0.498212 0.643841 0.649912 S\n0.998212 0.856159 0.350088 S\n0.501788 0.143841 0.850088 S\n0.007331 0.877801 0.860757 I\n0.507331 0.622199 0.139243 I\n0.492669 0.122199 0.360757 I\n0.992669 0.377801 0.639243 I\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Hg",
"S",
"I"
],
"chemical_system": "Ag-Hg-I-S",
"density": 6.165989351059106,
"density_atomic": 0.031776001458853446,
"volume": 503.5246495918721,
"volume_molar": 18.951851974824564,
"formula_full": "Ag4 Hg4 S4 I4",
"formula_reduced": "AgHgSI",
"formula_anonymous": "ABCD",
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"updated_at": "2021-11-28T01:36:54.168000Z",
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},
{
"id": "mp-553949",
"created_at": "2022-09-04T14:44:02.447495Z",
"structure_string": "Ag4 Hg4 Te6 O24\n1.0\n6.306474 0.000000 0.000000\n0.000000 6.580431 0.000000\n0.000000 5.639676 13.387833\nAg Hg Te O\n4 4 6 24\ndirect\n0.867339 0.894627 0.789794 Ag\n0.632661 0.894627 0.289794 Ag\n0.367339 0.105373 0.710206 Ag\n0.132661 0.105373 0.210206 Ag\n0.542032 0.293522 0.400638 Hg\n0.957968 0.293522 0.900638 Hg\n0.042032 0.706478 0.099362 Hg\n0.457968 0.706478 0.599362 Hg\n0.593911 0.409753 0.106696 Te\n0.093911 0.590247 0.393304 Te\n0.406089 0.590247 0.893304 Te\n0.500000 0.000000 0.000000 Te\n0.906089 0.409753 0.606696 Te\n0.000000 0.000000 0.500000 Te\n0.217565 0.000737 0.055763 O\n0.871165 0.117460 0.595000 O\n0.782435 0.999263 0.944237 O\n0.884628 0.399530 0.148126 O\n0.282435 0.000737 0.555763 O\n0.060483 0.290703 0.390952 O\n0.371165 0.882540 0.905000 O\n0.313694 0.451383 0.037624 O\n0.032095 0.263793 0.732749 O\n0.439517 0.290703 0.890952 O\n0.717565 0.999263 0.444237 O\n0.628835 0.117460 0.095000 O\n0.560483 0.709297 0.109048 O\n0.467905 0.263793 0.232749 O\n0.939517 0.709297 0.609048 O\n0.532095 0.736207 0.767251 O\n0.186306 0.451383 0.537624 O\n0.384628 0.600470 0.351874 O\n0.115372 0.600470 0.851874 O\n0.128835 0.882540 0.405000 O\n0.813694 0.548617 0.462376 O\n0.686306 0.548617 0.962376 O\n0.967905 0.736207 0.267251 O\n0.615372 0.399530 0.648126 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Hg",
"Te",
"O"
],
"chemical_system": "Ag-Hg-O-Te",
"density": 7.123577437505668,
"density_atomic": 0.06839626102631761,
"volume": 555.5859257478754,
"volume_molar": 8.804780655601617,
"formula_full": "Ag4 Hg4 Te6 O24",
"formula_reduced": "Ag2Hg2(TeO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -192.21270341,
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"total_magnetization": 0.003324,
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"updated_at": "2021-11-28T01:36:24.168000Z",
"spacegroup": 14
}
]
}