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{
"id": "jvasp-109508",
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"updated_at": "2022-09-04T14:38:16.986946Z",
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{
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{
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"structure_string": "Ca1 H2 O2\n1.0\n1.922907 -3.330572 -0.000000\n1.922907 3.330572 0.000000\n0.000000 -0.000000 4.481477\nCa H O\n1 2 2\ndirect\n0.000000 0.000000 0.031146 Ca\n0.333334 0.666668 0.990920 H\n0.666668 0.333334 0.572003 H\n0.333334 0.666668 0.211161 O\n0.666668 0.333334 0.789913 O\n",
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"formula_full": "Ca1 H2 O2",
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"spacegroup": 156
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{
"id": "jvasp-51010",
"created_at": "2022-09-04T14:37:16.365998Z",
"updated_at": "2022-09-04T14:37:16.366024Z",
"structure_string": "Ca1 H2 O2\n1.0\n3.589602 0.000168 -0.003294\n-1.794656 3.108434 0.000000\n0.011764 0.006792 4.823717\nCa H O\n1 2 2\ndirect\n-0.000002 0.939760 -0.000000 Ca\n0.334028 0.606713 0.557371 H\n0.665969 0.272684 0.442630 H\n0.333902 0.606668 0.759787 O\n0.666095 0.272765 0.240214 O\n",
"nsites": 5,
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"volume": 53.824846558413675,
"volume_molar": 6.482816047203374,
"formula_full": "Ca1 H2 O2",
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"spacegroup": 164
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{
"id": "jvasp-3714",
"created_at": "2022-09-04T14:36:01.495082Z",
"updated_at": "2022-09-04T14:36:01.495099Z",
"structure_string": "Ca1 H2 O2\n1.0\n1.794756 -3.108608 -0.000000\n1.794756 3.108608 0.000000\n0.000000 0.000000 4.825047\nCa H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.442508 H\n0.333334 0.666668 0.557493 H\n0.666668 0.333334 0.240153 O\n0.333334 0.666668 0.759848 O\n",
"nsites": 5,
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"formula_full": "Ca1 H2 O2",
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{
"id": "jvasp-51035",
"created_at": "2022-09-04T14:37:27.134344Z",
"updated_at": "2022-09-04T14:37:27.134354Z",
"structure_string": "Ca1 H2 O2\n1.0\n-3.590021 -0.021817 0.012177\n1.774947 3.112996 -0.199019\n-0.014796 -0.315194 -4.812591\nCa H O\n1 2 2\ndirect\n0.085763 0.011073 0.974624 Ca\n0.417940 0.676701 0.531958 H\n0.752441 0.345811 0.417324 H\n0.418616 0.676591 0.734404 O\n0.752989 0.345479 0.214876 O\n",
"nsites": 5,
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{
"id": "jvasp-51763",
"created_at": "2022-09-04T14:37:00.061632Z",
"updated_at": "2022-09-04T14:37:00.061666Z",
"structure_string": "Ca4 H8 O8\n1.0\n0.000000 5.413346 0.032901\n6.087819 0.000000 0.000000\n0.000000 -1.456287 -5.803589\nCa H O\n4 8 8\ndirect\n0.313575 0.571628 0.686080 Ca\n0.686425 0.071628 0.813920 Ca\n0.686425 0.428372 0.313920 Ca\n0.313576 0.928372 0.186080 Ca\n0.220061 0.219282 0.421820 H\n0.779940 0.719282 0.078181 H\n0.220060 0.280718 0.921820 H\n0.779940 0.780718 0.578181 H\n0.865562 -0.004073 0.303537 H\n0.865562 0.504073 0.803537 H\n0.134438 0.004073 0.696463 H\n0.134438 0.495927 0.196463 H\n0.595643 0.738176 0.003586 O\n0.073811 0.880492 0.773501 O\n0.926189 0.380492 0.726499 O\n0.926190 0.119508 0.226499 O\n0.073811 0.619508 0.273501 O\n0.404358 0.261824 0.996414 O\n0.595643 0.761824 0.503586 O\n0.404358 0.238176 0.496414 O\n",
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"elements": [
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"volume": 190.96831936237814,
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"formula_full": "Ca4 H8 O8",
"formula_reduced": "Ca(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 14
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{
"id": "jvasp-8814",
"created_at": "2022-09-04T14:37:04.950162Z",
"updated_at": "2022-09-04T14:37:04.950193Z",
"structure_string": "Ca1 H1 N1\n1.0\n3.768655 -0.137692 0.194725\n1.765083 3.057214 0.000000\n2.003572 0.881380 3.077094\nCa H N\n1 1 1\ndirect\n0.051559 0.948440 0.051559 Ca\n0.640817 0.359183 0.640817 H\n0.457625 0.542375 0.457625 N\n",
"nsites": 3,
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"elements": [
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"density": 2.5907907424279015,
"density_atomic": 0.0849592969369274,
"volume": 35.31102666994947,
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"formula_full": "Ca1 H1 N1",
"formula_reduced": "CaHN",
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"spacegroup": 107
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{
"id": "jvasp-3726",
"created_at": "2022-09-04T14:35:50.865717Z",
"updated_at": "2022-09-04T14:35:50.865744Z",
"structure_string": "Ca2 H2 I2\n1.0\n4.004869 0.000000 0.000000\n0.000000 4.004869 0.000000\n0.000000 0.000000 8.804812\nCa H I\n2 2 2\ndirect\n0.500000 0.000000 0.138707 Ca\n0.000000 0.500000 0.861293 Ca\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.682017 I\n0.000000 0.500000 0.317983 I\n",
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"I"
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"density": 3.9506346291270695,
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"formula_full": "Ca2 H2 I2",
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{
"id": "jvasp-8455",
"created_at": "2022-09-04T14:37:09.291978Z",
"updated_at": "2022-09-04T14:37:09.291998Z",
"structure_string": "Ca2 Hg2 Pb2\n1.0\n2.583387 -4.474557 -0.000000\n2.583387 4.474557 -0.000000\n0.000000 0.000000 7.236676\nCa Hg Pb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666668 0.333334 0.750000 Hg\n0.333334 0.666668 0.250000 Hg\n0.666668 0.333334 0.250000 Pb\n0.333334 0.666668 0.750000 Pb\n",
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{
"id": "jvasp-1525",
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"updated_at": "2022-09-04T14:36:57.114513Z",
"structure_string": "Ca1 Hg1 O2\n1.0\n3.471066 0.012125 5.643967\n1.605810 3.077308 5.643967\n0.019926 0.012125 6.625878\nCa Hg O\n1 1 2\ndirect\n0.500000 0.500002 0.499999 Ca\n0.000000 0.000000 0.000000 Hg\n0.894294 0.894297 0.894291 O\n0.105707 0.105707 0.105707 O\n",
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{
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"created_at": "2022-09-04T14:37:39.915864Z",
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"structure_string": "Ca2 Hg6\n1.0\n3.340613 -5.786111 0.000000\n3.340613 5.786111 0.000000\n-0.000000 0.000000 5.165777\nCa Hg\n2 6\ndirect\n0.666667 0.333333 0.250000 Ca\n0.333333 0.666667 0.750000 Ca\n0.835174 0.670348 0.750000 Hg\n0.835174 0.164825 0.750000 Hg\n0.329651 0.164825 0.750000 Hg\n0.164825 0.329651 0.250000 Hg\n0.164825 0.835174 0.250000 Hg\n0.670348 0.835174 0.250000 Hg\n",
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