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{
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"results": [
{
"id": "jvasp-45598",
"created_at": "2022-09-04T14:37:28.408443Z",
"updated_at": "2022-09-04T14:37:28.408462Z",
"structure_string": "Ca2 Mn2 Ge4 O12\n1.0\n5.386762 -0.116983 1.079899\n1.227478 6.737217 0.816889\n-0.135078 0.100172 6.894622\nCa Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.307632 0.692368 Ca\n0.250000 0.692368 0.307632 Ca\n0.750000 0.907962 0.092039 Mn\n0.250000 0.092039 0.907961 Mn\n0.768720 0.384694 0.185817 Ge\n0.731280 0.814183 0.615306 Ge\n0.231280 0.615306 0.814183 Ge\n0.268720 0.185817 0.384694 Ge\n0.637927 0.984555 0.792997 O\n0.862073 0.207004 0.015446 O\n0.644829 0.626614 0.107051 O\n0.855171 0.892950 0.373387 O\n0.355171 0.373387 0.892949 O\n0.977280 0.605895 0.677352 O\n0.022719 0.394106 0.322648 O\n0.477280 0.677353 0.605894 O\n0.137927 0.792997 0.984554 O\n0.522719 0.322648 0.394106 O\n0.144829 0.107051 0.626613 O\n0.362073 0.015446 0.207003 O\n",
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{
"id": "jvasp-43021",
"created_at": "2022-09-04T14:36:08.343981Z",
"updated_at": "2022-09-04T14:36:08.344008Z",
"structure_string": "Mn1 Sb1 O4\n1.0\n5.570902 0.181595 0.000000\n2.601381 4.929579 -0.000000\n-4.086142 -2.555586 2.800063\nMn Sb O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.249999 0.500000 Sb\n0.543183 0.043182 0.500000 O\n0.208799 0.208799 0.000000 O\n0.956817 0.456816 0.500000 O\n0.791201 0.791200 0.000000 O\n",
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"volume": 75.57315079481126,
"volume_molar": 7.585202529384322,
"formula_full": "Mn1 Sb1 O4",
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"spacegroup": 119
},
{
"id": "jvasp-50870",
"created_at": "2022-09-04T14:35:54.805844Z",
"updated_at": "2022-09-04T14:35:54.805863Z",
"structure_string": "Cd1 Cu1 H8 Cl4 O4\n1.0\n3.997310 0.003544 -0.055713\n1.892523 6.717739 -0.186450\n1.076549 -0.101462 8.432669\nCd Cu H Cl O\n1 1 8 4 4\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 -0.000000 0.000000 Cu\n0.883128 0.659603 0.879922 H\n0.663954 0.639357 0.047912 H\n0.580989 0.407162 0.207733 H\n0.722551 0.559983 0.305317 H\n0.336045 0.360642 0.952089 H\n0.277448 0.440017 0.694684 H\n0.116871 0.340397 0.120078 H\n0.419011 0.592838 0.792268 H\n0.075204 0.934200 0.189231 Cl\n0.369982 0.262324 0.475272 Cl\n0.630017 0.737676 0.524729 Cl\n0.924795 0.065799 0.810770 Cl\n0.743371 0.491649 0.200363 O\n0.350136 0.285080 0.053674 O\n0.256628 0.508351 0.799638 O\n0.649863 0.714920 0.946327 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.855159732829075,
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"volume": 226.72221667820727,
"volume_molar": 7.58529501252991,
"formula_full": "Cd1 Cu1 H8 Cl4 O4",
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"formula_anonymous": "ABC4D4E8",
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},
{
"id": "jvasp-70810",
"created_at": "2022-09-04T14:36:16.815169Z",
"updated_at": "2022-09-04T14:36:16.815177Z",
"structure_string": "Be1 Co4 Sb1\n1.0\n0.000000 3.355738 3.355738\n3.355738 0.000000 3.355738\n3.355738 3.355738 0.000000\nBe Co Sb\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.122626 0.625792 0.625792 Co\n0.625792 0.625792 0.625792 Co\n0.625792 0.122626 0.625792 Co\n0.625792 0.625792 0.122626 Co\n0.250000 0.250000 0.250000 Sb\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.052575827678124,
"density_atomic": 0.07938841242472931,
"volume": 75.57778039318762,
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"formula_full": "Be1 Co4 Sb1",
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},
{
"id": "jvasp-64998",
"created_at": "2022-09-04T14:36:11.365343Z",
"updated_at": "2022-09-04T14:36:11.365367Z",
"structure_string": "Be1 Cu4 Pt1\n1.0\n-0.000000 3.355781 3.355781\n3.355781 0.000000 3.355781\n3.355781 3.355781 -0.000000\nBe Cu Pt\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.374685 0.374685 0.374685 Cu\n0.374685 0.875943 0.374685 Cu\n0.374685 0.374685 0.875943 Cu\n0.875943 0.374685 0.374685 Cu\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.07938536068387474,
"volume": 75.58068576261768,
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"spacegroup": 216
},
{
"id": "jvasp-36718",
"created_at": "2022-09-04T14:37:53.256589Z",
"updated_at": "2022-09-04T14:37:53.256604Z",
"structure_string": "Na8 Zr4 O12\n1.0\n-5.346638 0.000000 1.811553\n-2.673319 4.895430 0.905776\n-5.334296 0.000000 -9.743276\nNa Zr O\n8 4 12\ndirect\n0.915158 0.669685 0.250000 Na\n0.084843 0.330315 0.750000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.841976 0.342341 0.499722 Na\n0.315683 0.342341 0.000278 Na\n0.158024 0.657659 0.500278 Na\n0.684318 0.657659 0.999722 Na\n0.750306 0.999388 0.750000 Zr\n0.249695 0.000612 0.250000 Zr\n0.582034 0.335933 0.250000 Zr\n0.417967 0.664067 0.750000 Zr\n0.048228 0.699023 0.857361 O\n0.679600 0.330578 0.855862 O\n0.489822 0.330578 0.644139 O\n0.320401 0.669422 0.144138 O\n0.510178 0.669422 0.355862 O\n0.879363 0.039603 0.355563 O\n0.581034 0.039603 0.144438 O\n0.120638 0.960397 0.644437 O\n0.418967 0.960397 0.855563 O\n0.951773 0.300977 0.142640 O\n0.247250 0.300977 0.357361 O\n0.752751 0.699023 0.642640 O\n",
"nsites": 24,
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"elements": [
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"volume": 302.32770509370346,
"volume_molar": 7.586083315508547,
"formula_full": "Na8 Zr4 O12",
"formula_reduced": "Na2ZrO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.4055871666666668,
"spacegroup": 15
},
{
"id": "jvasp-97933",
"created_at": "2022-09-04T14:36:04.528356Z",
"updated_at": "2022-09-04T14:36:04.528384Z",
"structure_string": "Mg4 H24 Br8 N8\n1.0\n5.904854 0.000000 0.000000\n0.000000 11.815269 0.000000\n-0.000000 0.000000 7.944611\nMg H Br N\n4 24 8 8\ndirect\n0.497778 0.499913 0.250000 Mg\n0.997778 0.000087 0.250000 Mg\n0.502221 0.500087 0.750000 Mg\n0.002221 -0.000087 0.750000 Mg\n0.759747 0.816541 0.147682 H\n0.259747 0.683459 0.352318 H\n0.240252 0.183459 0.647682 H\n0.740252 0.316541 0.852318 H\n0.240252 0.183459 0.852318 H\n0.740252 0.316541 0.647682 H\n0.259747 0.683459 0.147682 H\n0.417116 0.101661 0.750000 H\n0.917115 0.398339 0.750000 H\n0.582884 0.898339 0.250000 H\n0.082884 0.601661 0.250000 H\n0.759747 0.816541 0.352318 H\n0.868646 0.384232 0.352422 H\n0.631353 0.884232 0.647578 H\n0.131354 0.615768 0.852422 H\n0.631353 0.884232 0.852422 H\n0.131354 0.615768 0.647578 H\n0.368646 0.115768 0.352422 H\n0.868646 0.384232 0.147578 H\n0.792160 0.794331 0.750000 H\n0.292160 0.705669 0.750000 H\n0.207839 0.205669 0.250000 H\n0.707839 0.294331 0.250000 H\n0.368646 0.115768 0.147578 H\n0.275358 0.385415 0.001853 Br\n0.775357 0.114585 0.498146 Br\n0.724642 0.614585 0.501853 Br\n0.224642 0.885415 0.998146 Br\n0.275358 0.385415 0.498146 Br\n0.224642 0.885415 0.501853 Br\n0.775357 0.114585 0.001853 Br\n0.724642 0.614585 0.998146 Br\n0.753300 0.369409 0.750000 N\n0.763293 0.376591 0.250000 N\n0.263293 0.123409 0.250000 N\n0.236706 0.623409 0.750000 N\n0.736706 0.876591 0.750000 N\n0.246699 0.630591 0.250000 N\n0.746699 0.869409 0.250000 N\n0.253300 0.130591 0.750000 N\n",
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],
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"density": 2.614488569909031,
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"volume": 554.2751586793994,
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"formula_full": "Mg4 H24 Br8 N8",
"formula_reduced": "MgH6(BrN)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 62
},
{
"id": "jvasp-11991",
"created_at": "2022-09-04T14:36:57.154774Z",
"updated_at": "2022-09-04T14:36:57.154800Z",
"structure_string": "Nb1 Ni3\n1.0\n3.693576 0.000000 -0.000000\n-0.000000 3.693576 -0.000000\n0.000000 0.000000 3.693576\nNb Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500001 0.500001 Ni\n0.500001 0.500001 0.000000 Ni\n0.500001 0.000000 0.500001 Ni\n",
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],
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"density": 8.864180517670045,
"density_atomic": 0.07938142165740185,
"volume": 50.389624127209416,
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"formula_full": "Nb1 Ni3",
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"spacegroup": 221
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{
"id": "jvasp-10331",
"created_at": "2022-09-04T14:37:20.128613Z",
"updated_at": "2022-09-04T14:37:20.128630Z",
"structure_string": "Mg2 Cr4 O10\n1.0\n3.642537 -0.000000 0.000000\n-1.821268 4.972640 -0.000000\n0.000000 0.000000 11.128964\nMg Cr O\n2 4 10\ndirect\n0.898705 0.797409 0.750000 Mg\n0.101296 0.202592 0.250000 Mg\n0.210000 0.420001 0.596581 Cr\n0.790001 0.580000 0.403417 Cr\n0.790001 0.580000 0.096583 Cr\n0.210000 0.420001 0.903418 Cr\n0.697285 0.394568 0.250000 O\n0.302716 0.605433 0.750000 O\n0.229995 0.459988 0.077164 O\n0.770008 0.540013 0.922836 O\n0.770008 0.540013 0.577163 O\n0.229995 0.459988 0.422835 O\n0.047374 0.094748 0.629142 O\n0.952626 0.905251 0.370857 O\n0.047374 0.094748 0.870857 O\n0.952626 0.905251 0.129143 O\n",
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"density": 3.431709694719551,
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"formula_full": "Mg2 Cr4 O10",
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"spacegroup": 63
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{
"id": "jvasp-36853",
"created_at": "2022-09-04T14:35:48.278190Z",
"updated_at": "2022-09-04T14:35:48.278217Z",
"structure_string": "Mn1 Au1 O2\n1.0\n-2.988727 0.000000 0.748729\n-1.588148 2.640240 0.000000\n-2.999574 -0.006525 -5.634038\nMn Au O\n1 1 2\ndirect\n0.500000 0.500001 0.500000 Mn\n0.000000 0.000000 0.000000 Au\n0.112701 0.112704 0.661893 O\n0.887298 0.887298 0.338107 O\n",
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{
"id": "jvasp-90224",
"created_at": "2022-09-04T14:35:49.464285Z",
"updated_at": "2022-09-04T14:35:49.464325Z",
"structure_string": "Ce1 Ti2 O6\n1.0\n0.882398 -3.671879 -0.112328\n-4.255993 -2.996703 1.046208\n1.883101 0.654498 -6.652469\nCe Ti O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.177617 0.644867 0.387358 Ti\n0.822383 0.355132 0.612642 Ti\n0.023363 0.953133 0.307359 O\n0.976637 0.046866 0.692641 O\n0.348852 0.302425 0.098229 O\n0.651148 0.697574 0.901771 O\n0.722496 0.555086 0.401875 O\n0.277503 0.444913 0.598125 O\n",
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"volume": 113.39320104428893,
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"formula_full": "Ce1 Ti2 O6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 12
},
{
"id": "jvasp-50010",
"created_at": "2022-09-04T14:37:13.046128Z",
"updated_at": "2022-09-04T14:37:13.046159Z",
"structure_string": "In4 Sn4 O14\n1.0\n0.000024 5.175027 5.175248\n5.175195 -0.000116 5.175388\n5.175089 5.175062 -0.000011\nIn Sn O\n4 4 14\ndirect\n0.499993 0.500008 0.999994 In\n0.500005 0.000001 0.499996 In\n0.000000 0.499995 0.500007 In\n0.500002 0.499998 0.499999 In\n0.000002 -0.000000 0.000002 Sn\n0.499998 0.000000 0.000000 Sn\n0.000002 0.499997 0.000001 Sn\n-0.000003 0.000001 0.500000 Sn\n0.908189 0.341812 0.908177 O\n0.908177 0.908179 0.341819 O\n0.625000 0.625001 0.624996 O\n0.341827 0.341813 0.908175 O\n0.341818 0.908182 0.341814 O\n0.091815 0.091820 0.658184 O\n0.658179 0.658188 0.091822 O\n0.658175 0.091823 0.658181 O\n0.091826 0.658181 0.091822 O\n0.091815 0.658190 0.658180 O\n0.908182 0.341812 0.341821 O\n0.658178 0.091822 0.091819 O\n0.375001 0.375000 0.374999 O\n0.341826 0.908173 0.908179 O\n",
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"volume": 277.20924960180594,
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]
}