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{
"id": "jvasp-52645",
"created_at": "2022-09-04T14:37:28.995621Z",
"updated_at": "2022-09-04T14:37:28.995646Z",
"structure_string": "Te4 Pb4\n1.0\n0.000000 4.536706 0.000145\n7.858290 0.000000 0.000000\n0.000000 0.000229 -7.970503\nTe Pb\n4 4\ndirect\n0.749989 0.666667 0.749854 Te\n0.749989 0.333333 0.249854 Te\n0.250012 0.166692 0.749461 Te\n0.250012 0.833308 0.249461 Te\n0.749993 0.000120 0.000223 Pb\n0.749993 -0.000120 0.500222 Pb\n0.249990 0.500162 0.500436 Pb\n0.249990 0.499838 0.000436 Pb\n",
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{
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"structure_string": "Ho4 Mg2\n1.0\n3.585672 -0.000000 0.000000\n1.792837 8.557454 0.000000\n0.000000 0.000000 5.408876\nHo Mg\n4 2\ndirect\n0.985426 0.029147 0.000000 Ho\n0.662391 0.675221 0.000000 Ho\n0.792352 0.415297 0.500000 Ho\n0.115388 0.769224 0.500000 Ho\n0.325051 0.349899 0.000000 Mg\n0.452727 0.094545 0.500000 Mg\n",
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{
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"structure_string": "Ca6 Zn2\n1.0\n4.038928 0.000000 0.000000\n-2.019464 6.601962 0.000000\n0.000000 0.000000 9.958762\nCa Zn\n6 2\ndirect\n0.432033 0.864065 0.750000 Ca\n0.567968 0.135935 0.250000 Ca\n0.142413 0.284826 0.938145 Ca\n0.857588 0.715174 0.061855 Ca\n0.857588 0.715174 0.438145 Ca\n0.142413 0.284826 0.561855 Ca\n0.755468 0.510935 0.750000 Zn\n0.244533 0.489065 0.250000 Zn\n",
"nsites": 8,
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"volume": 265.5488867170098,
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"spacegroup": 63
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{
"id": "jvasp-79185",
"created_at": "2022-09-04T14:37:10.378004Z",
"updated_at": "2022-09-04T14:37:10.378031Z",
"structure_string": "Mg3 B1\n1.0\n5.504500 -1.474901 0.000000\n-2.014776 3.489695 0.000000\n0.000000 0.000000 4.029935\nMg B\n3 1\ndirect\n0.750221 0.750221 0.250000 Mg\n0.250115 0.250115 0.750001 Mg\n0.750168 0.250168 0.750001 Mg\n0.249494 0.749493 0.250000 B\n",
"nsites": 4,
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"density": 2.124682697227046,
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"volume": 65.43579145799137,
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{
"id": "jvasp-4273",
"created_at": "2022-09-04T14:37:17.211498Z",
"updated_at": "2022-09-04T14:37:17.211518Z",
"structure_string": "As4 Cl12\n1.0\n4.086803 0.000000 0.000000\n0.000000 9.462370 0.000000\n0.000000 0.000000 11.400438\nAs Cl\n4 12\ndirect\n-0.005166 0.698036 0.787697 As\n0.494833 0.801964 0.212303 As\n0.005166 0.198036 0.712303 As\n0.505166 0.301964 0.287697 As\n0.254703 0.515135 0.867764 Cl\n0.754702 0.984865 0.132236 Cl\n0.745296 0.015135 0.632236 Cl\n0.245297 0.484865 0.367764 Cl\n0.226779 0.297287 0.120063 Cl\n0.726778 0.202713 0.879937 Cl\n0.773220 0.797287 0.379937 Cl\n0.273221 0.702713 0.620063 Cl\n0.232409 0.132748 0.383313 Cl\n0.732409 0.367252 0.616687 Cl\n0.767590 0.632748 0.116687 Cl\n0.267590 0.867252 0.883313 Cl\n",
"nsites": 16,
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"elements": [
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"density": 2.731210995703318,
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"volume": 440.8645378042951,
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"formula_full": "As4 Cl12",
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"spacegroup": 19
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{
"id": "jvasp-5227",
"created_at": "2022-09-04T14:37:15.338443Z",
"updated_at": "2022-09-04T14:37:15.338458Z",
"structure_string": "Fe2 Cl6\n1.0\n5.203345 0.014116 3.935410\n1.965674 4.817790 3.935412\n0.020941 0.014111 6.523941\nFe Cl\n2 6\ndirect\n0.666535 0.666537 0.666537 Fe\n0.333463 0.333463 0.333463 Fe\n0.567726 0.924546 0.279211 Cl\n0.924544 0.279211 0.567728 Cl\n0.720788 0.432273 0.075455 Cl\n0.075454 0.720789 0.432272 Cl\n0.432272 0.075455 0.720789 Cl\n0.279210 0.567728 0.924545 Cl\n",
"nsites": 8,
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"elements": [
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"density": 3.309132825069626,
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"volume": 162.78952402167127,
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"formula_full": "Fe2 Cl6",
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"spacegroup": 148
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{
"id": "jvasp-36129",
"created_at": "2022-09-04T14:37:10.381960Z",
"updated_at": "2022-09-04T14:37:10.381988Z",
"structure_string": "Hg1 Pt3\n1.0\n4.071381 -0.000000 -0.000000\n-0.000000 4.071381 0.000000\n0.000000 0.000000 4.071381\nHg Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"Pt"
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"volume": 67.48779466976957,
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"formula_full": "Hg1 Pt3",
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"spacegroup": 221
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{
"id": "jvasp-8441",
"created_at": "2022-09-04T14:37:10.387969Z",
"updated_at": "2022-09-04T14:37:10.387989Z",
"structure_string": "Pb2 O4\n1.0\n5.040568 0.000000 0.000000\n-0.000000 5.040568 0.000000\n0.000000 0.000000 3.465883\nPb O\n2 4\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.307336 0.307336 0.000000 O\n0.807336 0.192664 0.500000 O\n0.192664 0.807336 0.500000 O\n0.692665 0.692665 0.000000 O\n",
"nsites": 6,
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"elements": [
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"O"
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"density": 9.021219206384991,
"density_atomic": 0.06813627648605283,
"volume": 88.05881843614057,
"volume_molar": 8.838376663028694,
"formula_full": "Pb2 O4",
"formula_reduced": "PbO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.1848792733333338,
"spacegroup": 136
},
{
"id": "jvasp-10115",
"created_at": "2022-09-04T14:37:31.723141Z",
"updated_at": "2022-09-04T14:37:31.723161Z",
"structure_string": "Cd8 As8\n1.0\n6.126778 -0.000000 0.000000\n0.000000 7.912642 0.000000\n0.000000 0.000000 8.131887\nCd As\n8 8\ndirect\n0.050256 0.631958 0.861689 Cd\n0.550256 0.868042 0.138311 Cd\n0.949744 0.131958 0.638311 Cd\n0.449744 0.368042 0.361689 Cd\n0.949744 0.368042 0.138311 Cd\n0.449744 0.131958 0.861689 Cd\n0.050256 0.868042 0.361689 Cd\n0.550256 0.631958 0.638311 Cd\n0.633133 0.065382 0.403619 As\n0.133133 0.434617 0.596381 As\n0.366867 0.565382 0.096381 As\n0.866868 0.934617 0.903619 As\n0.366867 0.934617 0.596381 As\n0.866868 0.565382 0.403619 As\n0.633133 0.434617 0.903619 As\n0.133133 0.065382 0.096381 As\n",
"nsites": 16,
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"elements": [
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"density": 6.312588051829053,
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"volume": 394.2257574151301,
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"formula_full": "Cd8 As8",
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"spacegroup": 61
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{
"id": "jvasp-35996",
"created_at": "2022-09-04T14:37:28.980565Z",
"updated_at": "2022-09-04T14:37:28.980587Z",
"structure_string": "Hf1 N1\n1.0\n2.451558 2.451558 -0.000000\n2.451558 0.000000 -2.451558\n-0.000000 2.451558 -2.451558\nHf N\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750001 0.750001 0.750001 N\n",
"nsites": 2,
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},
{
"id": "jvasp-55970",
"created_at": "2022-09-04T14:37:32.245711Z",
"updated_at": "2022-09-04T14:37:32.245724Z",
"structure_string": "Ti4 Br16\n1.0\n0.000000 10.151187 0.036283\n6.792156 0.000000 0.000000\n0.000000 -2.042903 -9.941585\nTi Br\n4 16\ndirect\n0.630655 0.421047 0.750186 Ti\n0.869346 0.921047 0.249815 Ti\n0.369345 0.578954 0.249814 Ti\n0.130655 0.078953 0.750186 Ti\n0.051274 0.082546 0.190445 Br\n0.448727 0.582546 0.809556 Br\n0.196193 0.914325 0.572329 Br\n0.303808 0.414325 0.427672 Br\n0.803808 0.085675 0.427672 Br\n0.696193 0.585676 0.572329 Br\n0.072416 0.403150 0.687857 Br\n0.927584 0.596851 0.312144 Br\n0.551274 0.417454 0.190445 Br\n0.572416 0.096851 0.687857 Br\n0.310481 0.077662 0.934567 Br\n0.189520 0.577662 0.065433 Br\n0.689520 0.922339 0.065434 Br\n0.810481 0.422338 0.934567 Br\n0.427584 0.903150 0.312144 Br\n0.948727 0.917454 0.809556 Br\n",
"nsites": 20,
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],
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"density": 3.5635702801546802,
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"volume": 684.9533808379169,
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"formula_full": "Ti4 Br16",
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{
"id": "jvasp-52128",
"created_at": "2022-09-04T14:37:10.417509Z",
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"structure_string": "Si6 O6\n1.0\n2.260048 -3.914518 0.000000\n2.260048 3.914518 -0.000000\n0.000000 -0.000000 9.577221\nSi O\n6 6\ndirect\n0.500000 0.000000 0.274560 Si\n0.500000 0.000000 0.725440 Si\n0.000000 0.500000 0.058774 Si\n0.000000 0.500000 0.607893 Si\n0.500000 0.500000 0.941226 Si\n0.500000 0.500000 0.392107 Si\n0.336038 0.168020 0.833333 O\n0.831981 0.168020 0.166667 O\n0.831981 0.663963 0.500000 O\n0.168020 0.336038 0.500000 O\n0.168020 0.831981 0.166667 O\n0.663963 0.831981 0.833333 O\n",
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"formula_full": "Si6 O6",
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}