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{
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{
"id": "jvasp-29750",
"created_at": "2022-09-04T14:37:13.087629Z",
"updated_at": "2022-09-04T14:37:13.087655Z",
"structure_string": "Hg1 C2 S2 N2\n1.0\n3.973256 -0.000332 -0.000016\n-1.987033 5.445417 -0.434872\n0.000029 0.074281 6.383516\nHg C S N\n1 2 2 2\ndirect\n0.002176 0.998920 -0.000555 Hg\n0.740306 0.474940 0.773638 C\n0.264436 0.522900 0.225238 C\n0.873898 0.742522 0.668476 S\n0.130876 0.255321 0.330403 S\n0.643251 0.280609 0.843183 N\n0.361456 0.717231 0.155694 N\n",
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"formula_full": "Hg1 C2 S2 N2",
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{
"id": "jvasp-118541",
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"updated_at": "2022-09-04T14:38:53.212763Z",
"structure_string": "Hg1 C3\n1.0\n3.341888 0.926381 0.217297\n-0.855773 -3.319315 -0.025150\n-1.005046 -1.459495 -5.969163\nHg C\n1 3\ndirect\n0.897452 0.793881 0.068494 Hg\n0.772922 0.910527 0.709348 C\n0.700708 -0.018766 0.495231 C\n0.624493 0.054529 0.271074 C\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-116164",
"created_at": "2022-09-04T14:38:40.790260Z",
"updated_at": "2022-09-04T14:38:40.790284Z",
"structure_string": "Hg1 Cl1\n1.0\n3.471743 -0.000000 -0.000000\n-0.000000 3.471743 0.000000\n0.000000 0.000000 5.154843\nHg Cl\n1 1\ndirect\n0.000000 0.000000 0.749996 Hg\n0.000000 0.000000 0.250003 Cl\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"chemical_system": "Cl-Hg",
"density": 6.308551365412486,
"density_atomic": 0.0321898843239012,
"volume": 62.13131988532767,
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"formula_full": "Hg1 Cl1",
"formula_reduced": "HgCl",
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"energy_above_hull": 0.318061,
"spacegroup": 123
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{
"id": "jvasp-118544",
"created_at": "2022-09-04T14:38:53.252522Z",
"updated_at": "2022-09-04T14:38:53.252539Z",
"structure_string": "Hg1 Cl1\n1.0\n4.040703 0.000000 0.000000\n-0.000000 4.040703 0.000000\n-0.000000 0.000000 3.322457\nHg Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Cl-Hg",
"density": 7.225484838735082,
"density_atomic": 0.036868610188097665,
"volume": 54.246688166337826,
"volume_molar": 16.334059595075637,
"formula_full": "Hg1 Cl1",
"formula_reduced": "HgCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.270646,
"spacegroup": 123
},
{
"id": "jvasp-116167",
"created_at": "2022-09-04T14:38:41.513619Z",
"updated_at": "2022-09-04T14:38:41.513636Z",
"structure_string": "Hg1 Cl3\n1.0\n5.027757 -0.503968 -0.110066\n0.867301 -6.415749 0.499467\n1.194387 -0.667467 -3.770523\nHg Cl\n1 3\ndirect\n0.062488 0.976559 0.879675 Hg\n0.465134 0.680955 0.138610 Cl\n0.951959 0.694448 0.635694 Cl\n0.078517 0.237784 0.235669 Cl\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cl-Hg",
"density": 4.227327125465378,
"density_atomic": 0.03317496912766131,
"volume": 120.57283262593296,
"volume_molar": 18.15266424763222,
"formula_full": "Hg1 Cl3",
"formula_reduced": "HgCl3",
"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "jvasp-1591",
"created_at": "2022-09-04T14:37:03.734786Z",
"updated_at": "2022-09-04T14:37:03.734804Z",
"structure_string": "Hg1 F2\n1.0\n3.434297 -0.000000 1.982792\n1.144766 3.237886 1.982792\n0.000000 0.000000 3.965584\nHg F\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.750001 0.750001 0.749997 F\n0.250000 0.250000 0.249999 F\n",
"nsites": 3,
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"elements": [
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"density": 8.984397603286757,
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"volume": 44.0967475279139,
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"formula_full": "Hg1 F2",
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"formula_anonymous": "AB2",
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"spacegroup": 225
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{
"id": "jvasp-110428",
"created_at": "2022-09-04T14:38:40.337326Z",
"updated_at": "2022-09-04T14:38:40.337348Z",
"structure_string": "Hg1 F3\n1.0\n3.503593 -0.000000 2.022801\n1.167865 3.303219 2.022801\n-0.000000 -0.000000 4.045600\nHg F\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.249999 0.250000 0.250000 F\n0.749998 0.750000 0.750000 F\n0.499999 0.500000 0.500000 F\n",
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"density": 9.13557866079669,
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"volume": 46.82027481791154,
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"formula_full": "Hg1 F3",
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"spacegroup": 225
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{
"id": "jvasp-36641",
"created_at": "2022-09-04T14:37:19.265159Z",
"updated_at": "2022-09-04T14:37:19.265176Z",
"structure_string": "Hg1 Ge1 O3\n1.0\n3.814894 -0.000000 0.000000\n0.000000 3.814894 0.000000\n-0.000000 0.000000 3.814894\nHg Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Ge\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n0.000000 0.499999 0.499999 O\n",
"nsites": 5,
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"elements": [
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"Ge",
"O"
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"density": 9.607609345706393,
"density_atomic": 0.0900580582074208,
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"formula_full": "Hg1 Ge1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-33034",
"created_at": "2022-09-04T14:37:31.442205Z",
"updated_at": "2022-09-04T14:37:31.442229Z",
"structure_string": "Hg1 H12 Cl2 O14\n1.0\n7.911743 -0.000027 -0.000004\n-3.955895 6.851701 -0.000054\n-0.000001 -0.000043 5.403399\nHg H Cl O\n1 12 2 14\ndirect\n0.000000 0.000000 0.000000 Hg\n0.356009 0.278529 0.265151 H\n0.922523 0.643988 0.265147 H\n0.721468 0.077485 0.265145 H\n0.356008 0.077478 0.265150 H\n0.721471 0.643984 0.265143 H\n0.922521 0.278537 0.265149 H\n0.643991 0.721471 0.734851 H\n0.077477 0.356012 0.734854 H\n0.278532 0.922514 0.734856 H\n0.643993 0.922522 0.734851 H\n0.278529 0.356016 0.734858 H\n0.077479 0.721463 0.734854 H\n0.333335 0.666667 0.188297 Cl\n0.666666 0.333332 0.811705 Cl\n0.666665 0.333333 0.080462 O\n0.272486 0.136242 0.273929 O\n0.863759 0.727514 0.273931 O\n0.863756 0.136246 0.273937 O\n0.727514 0.863757 0.726073 O\n0.136241 0.272486 0.726071 O\n0.136244 0.863754 0.726065 O\n0.867323 0.433662 0.720134 O\n0.566336 0.132674 0.720128 O\n0.566339 0.433661 0.720136 O\n0.132677 0.566337 0.279868 O\n0.433664 0.867325 0.279873 O\n0.433662 0.566337 0.279866 O\n0.333335 0.666667 0.919539 O\n",
"nsites": 29,
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"elements": [
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"Cl",
"O"
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"density": 2.8775263326206333,
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"volume": 292.91172498488504,
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"formula_full": "Hg1 H12 Cl2 O14",
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"formula_anonymous": "AB2C12D14",
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{
"id": "jvasp-111613",
"created_at": "2022-09-04T14:38:52.834760Z",
"updated_at": "2022-09-04T14:38:52.834784Z",
"structure_string": "Hg1 H4 C2 N4 Cl2\n1.0\n3.925982 0.081314 0.418656\n0.644002 6.766243 1.169806\n0.252196 0.117972 6.747718\nHg H C N Cl\n1 4 2 4 2\ndirect\n0.056252 0.043038 0.955443 Hg\n0.792654 0.613828 0.191720 H\n0.957848 0.397959 0.348989 H\n0.275873 0.645832 0.680799 H\n0.215630 0.417475 0.618283 H\n0.037341 0.990226 0.473414 C\n0.028000 0.661511 0.427001 C\n0.969546 0.860372 0.373922 N\n0.085431 0.125256 0.547664 N\n0.928661 0.549366 0.309057 N\n0.178795 0.569196 0.590298 N\n0.591485 0.287310 0.021749 Cl\n0.515996 0.786284 0.906934 Cl\n",
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"volume": 177.69361858966434,
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"formula_full": "Hg1 H4 C2 N4 Cl2",
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"spacegroup": 1
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{
"id": "jvasp-113637",
"created_at": "2022-09-04T14:38:50.622769Z",
"updated_at": "2022-09-04T14:38:50.622799Z",
"structure_string": "Hg1 I1\n1.0\n4.263607 0.000000 0.000000\n0.000000 4.263607 -0.000000\n0.000000 -0.000000 5.690428\nHg I\n1 1\ndirect\n0.000000 0.000000 0.750012 Hg\n0.000000 0.000000 0.249988 I\n",
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"elements": [
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"formula_full": "Hg1 I1",
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"spacegroup": 123
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{
"id": "jvasp-114304",
"created_at": "2022-09-04T14:38:40.162833Z",
"updated_at": "2022-09-04T14:38:40.162860Z",
"structure_string": "Hg1 I1\n1.0\n4.411338 0.000000 0.000000\n0.000000 4.411338 0.000000\n0.000000 0.000000 4.077878\nHg I\n1 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 I\n",
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"elements": [
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}