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{
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{
"id": "jvasp-85684",
"created_at": "2022-09-04T14:35:41.713703Z",
"updated_at": "2022-09-04T14:35:41.713736Z",
"structure_string": "Hg2 H4 N2 Cl2\n1.0\n6.841971 0.000000 0.000000\n0.000000 4.404313 0.000000\n0.000000 0.000000 5.095614\nHg H N Cl\n2 4 2 2\ndirect\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.250000 0.811505 0.362282 H\n0.750000 0.811505 0.637717 H\n0.750000 0.188494 0.637717 H\n0.250000 0.188494 0.362282 H\n0.250000 0.000000 0.240176 N\n0.750000 0.000000 0.759823 N\n0.250000 0.500000 0.715735 Cl\n0.750000 0.500000 0.284264 Cl\n",
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{
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"created_at": "2022-09-04T14:38:47.946431Z",
"updated_at": "2022-09-04T14:38:47.946453Z",
"structure_string": "Hg2 I1\n1.0\n7.162818 0.971782 0.769809\n-4.149952 -4.063809 0.002822\n-1.032671 1.067162 -4.129166\nHg I\n2 1\ndirect\n0.881501 0.176167 -0.020656 Hg\n0.214588 0.777986 0.646105 Hg\n0.548267 0.477292 0.312857 I\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Hg-I",
"density": 9.05177158934719,
"density_atomic": 0.03096722915782141,
"volume": 96.87660412595514,
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{
"id": "jvasp-102744",
"created_at": "2022-09-04T14:36:41.268766Z",
"updated_at": "2022-09-04T14:36:41.268791Z",
"structure_string": "Hg2 I1 Br3\n1.0\n4.219624 0.237045 0.051357\n1.593461 3.914371 0.051357\n-0.104633 -0.074724 12.719716\nHg I Br\n2 1 3\ndirect\n0.840590 0.840592 0.444195 Hg\n0.158045 0.158046 0.927782 Hg\n0.569559 0.569561 0.296505 I\n0.431175 0.431177 0.799576 Br\n0.110579 0.110579 0.575526 Br\n0.890048 0.890050 0.059459 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"I",
"Br"
],
"chemical_system": "Br-Hg-I",
"density": 6.209632424449247,
"density_atomic": 0.0292228073469651,
"volume": 205.31908275483065,
"volume_molar": 20.607673617727983,
"formula_full": "Hg2 I1 Br3",
"formula_reduced": "Hg2IBr3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 8
},
{
"id": "jvasp-1918",
"created_at": "2022-09-04T14:36:18.030545Z",
"updated_at": "2022-09-04T14:36:18.030558Z",
"structure_string": "Hg2 I2\n1.0\n4.609490 -0.000000 -1.798546\n-0.701762 4.555757 -1.798546\n0.030019 0.034997 6.883037\nHg I\n2 2\ndirect\n0.887738 0.887738 0.775473 Hg\n0.112263 0.112263 0.224527 Hg\n0.651285 0.651285 0.302568 I\n0.348716 0.348716 0.697432 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
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"chemical_system": "Hg-I",
"density": 7.494618021382247,
"density_atomic": 0.027562996518868736,
"volume": 145.12210228164886,
"volume_molar": 21.848643183180165,
"formula_full": "Hg2 I2",
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"formula_anonymous": "AB",
"energy_above_hull": 0.19862,
"spacegroup": 139
},
{
"id": "jvasp-22656",
"created_at": "2022-09-04T14:36:51.717609Z",
"updated_at": "2022-09-04T14:36:51.717632Z",
"structure_string": "Hg2 I2 Br2\n1.0\n4.329642 -0.138917 0.000000\n-1.800490 3.939965 -0.000000\n-0.000000 0.000000 13.039319\nHg I Br\n2 2 2\ndirect\n0.844031 0.155968 0.001194 Hg\n0.155968 0.844033 0.501194 Hg\n0.892662 0.107336 0.641693 I\n0.107337 0.892664 0.141693 I\n0.593358 0.406641 0.869113 Br\n0.406641 0.593359 0.369113 Br\n",
"nsites": 6,
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"elements": [
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"I",
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"chemical_system": "Br-Hg-I",
"density": 6.173253624751837,
"density_atomic": 0.027375804053669926,
"volume": 219.17164472090295,
"volume_molar": 21.99804158516647,
"formula_full": "Hg2 I2 Br2",
"formula_reduced": "HgIBr",
"formula_anonymous": "ABC",
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"spacegroup": 36
},
{
"id": "jvasp-109400",
"created_at": "2022-09-04T14:38:06.002414Z",
"updated_at": "2022-09-04T14:38:06.002442Z",
"structure_string": "Hg2 I3 Br1\n1.0\n4.373231 0.233114 0.059225\n1.754292 4.012724 0.059225\n-0.105751 -0.073276 13.355876\nHg I Br\n2 3 1\ndirect\n0.655013 0.655011 0.659497 Hg\n0.346302 0.346301 0.174422 Hg\n0.389109 0.389107 0.522262 I\n0.609683 0.609682 0.036040 I\n0.911151 0.911148 0.802810 I\n0.088744 0.088743 0.300253 Br\n",
"nsites": 6,
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"elements": [
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"density": 6.250492996165515,
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"volume": 228.94966327897677,
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"formula_full": "Hg2 I3 Br1",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 8
},
{
"id": "jvasp-8579",
"created_at": "2022-09-04T14:37:03.919153Z",
"updated_at": "2022-09-04T14:37:03.919179Z",
"structure_string": "Hg2 I4\n1.0\n4.443486 -0.090272 0.000000\n-1.984697 3.976644 0.000000\n-0.000000 -0.000000 13.735335\nHg I\n2 4\ndirect\n0.650149 0.349851 0.501258 Hg\n0.349851 0.650148 0.001258 Hg\n0.602462 0.397539 0.137792 I\n0.397539 0.602461 0.637792 I\n0.097454 0.902544 0.864250 I\n0.902546 0.097455 0.364250 I\n",
"nsites": 6,
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"elements": [
"Hg",
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"density": 6.281487824760675,
"density_atomic": 0.024974532649222867,
"volume": 240.24473587843903,
"volume_molar": 24.113126938483035,
"formula_full": "Hg2 I4",
"formula_reduced": "HgI2",
"formula_anonymous": "AB2",
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"spacegroup": 36
},
{
"id": "jvasp-5224",
"created_at": "2022-09-04T14:36:31.183613Z",
"updated_at": "2022-09-04T14:36:31.183639Z",
"structure_string": "Hg2 I4\n1.0\n4.444868 0.000000 0.000000\n0.000000 4.444868 0.000000\n0.000000 0.000000 12.472781\nHg I\n2 4\ndirect\n0.000000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.143783 I\n0.500000 0.000000 0.643783 I\n0.000000 0.500000 0.356217 I\n0.000000 0.500000 0.856217 I\n",
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"elements": [
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"density": 6.124002642211777,
"density_atomic": 0.02434838818423919,
"volume": 246.42288247580282,
"volume_molar": 24.733221412570366,
"formula_full": "Hg2 I4",
"formula_reduced": "HgI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 137
},
{
"id": "jvasp-12522",
"created_at": "2022-09-04T14:37:06.552948Z",
"updated_at": "2022-09-04T14:37:06.552975Z",
"structure_string": "Hg2 I4 O12\n1.0\n0.000000 5.856432 0.014450\n5.576370 0.000000 0.000000\n0.000000 -1.952557 -8.808121\nHg I O\n2 4 12\ndirect\n0.931861 0.747270 0.826815 Hg\n0.068138 0.247270 0.173185 Hg\n0.567372 0.267537 0.848663 I\n0.432628 0.767537 0.151337 I\n0.729376 0.233881 0.433616 I\n0.270623 0.733881 0.566384 I\n0.827319 0.075782 0.934723 O\n0.172680 0.575782 0.065277 O\n0.966450 0.439712 0.415047 O\n0.033549 0.939712 0.584952 O\n0.296380 0.919654 0.295809 O\n0.661127 0.500408 0.993526 O\n0.338872 0.000408 0.006474 O\n0.238528 0.564036 0.739721 O\n0.479854 0.430801 0.351092 O\n0.520146 0.930801 0.648908 O\n0.703620 0.419654 0.704191 O\n0.761471 0.064036 0.260279 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Hg",
"I",
"O"
],
"chemical_system": "Hg-I-O",
"density": 6.358043409275369,
"density_atomic": 0.06260977635433938,
"volume": 287.4950374863054,
"volume_molar": 9.618531019688932,
"formula_full": "Hg2 I4 O12",
"formula_reduced": "Hg(IO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 4
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{
"id": "jvasp-12232",
"created_at": "2022-09-04T14:38:06.404659Z",
"updated_at": "2022-09-04T14:38:06.404685Z",
"structure_string": "Hg2 Mo2 O8\n1.0\n4.895769 0.007204 -1.721163\n-1.028123 5.308951 -2.902228\n0.026247 -0.001347 6.477203\nHg Mo O\n2 2 8\ndirect\n0.500001 0.499999 0.500000 Hg\n0.000000 -0.000000 0.500000 Hg\n0.750000 0.190668 0.000000 Mo\n0.250000 0.809331 -0.000000 Mo\n0.968265 0.477624 0.226408 O\n0.531736 0.251215 0.773591 O\n0.031736 0.522375 0.773591 O\n0.468265 0.748783 0.226408 O\n0.031576 0.006230 0.193877 O\n0.468425 0.812353 0.806122 O\n0.968426 0.993769 0.806122 O\n0.531576 0.187646 0.193877 O\n",
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"Mo",
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],
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"density": 7.100934238535509,
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"volume": 168.61729577459298,
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"formula_full": "Hg2 Mo2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 15
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{
"id": "jvasp-39308",
"created_at": "2022-09-04T14:38:36.139165Z",
"updated_at": "2022-09-04T14:38:36.139191Z",
"structure_string": "Hg2 N2\n1.0\n1.785649 -3.092836 -0.000000\n1.785649 3.092836 -0.000000\n0.000000 -0.000000 6.255957\nHg N\n2 2\ndirect\n0.333333 0.666667 0.014359 Hg\n0.666667 0.333333 0.514359 Hg\n0.333333 0.666667 0.360639 N\n0.666667 0.333333 0.860639 N\n",
"nsites": 4,
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"elements": [
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"density": 10.313958866060142,
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"spacegroup": 186
},
{
"id": "jvasp-93682",
"created_at": "2022-09-04T14:35:46.295355Z",
"updated_at": "2022-09-04T14:35:46.295381Z",
"structure_string": "Hg2 N2 Cl2\n1.0\n0.000000 4.275122 0.000000\n0.000000 0.000000 3.869068\n6.963315 0.000000 0.000000\nHg N Cl\n2 2 2\ndirect\n0.000000 -0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.306462 0.250000 N\n0.000000 0.693538 0.750001 N\n0.500000 0.544667 0.750001 Cl\n0.500000 0.455334 0.250000 Cl\n",
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"formula_full": "Hg2 N2 Cl2",
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"spacegroup": 51
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]
}