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{
"id": "jvasp-17258",
"created_at": "2022-09-04T14:36:08.117516Z",
"updated_at": "2022-09-04T14:36:08.117552Z",
"structure_string": "Ti2 O4\n1.0\n1.695303 -2.936352 -0.000000\n1.695303 2.936352 0.000000\n0.000000 0.000000 10.688586\nTi O\n2 4\ndirect\n0.666666 0.333332 0.250000 Ti\n0.333332 0.666666 0.750000 Ti\n0.333332 0.666666 0.588472 O\n0.666666 0.333332 0.088471 O\n0.333332 0.666666 0.911529 O\n0.666666 0.333332 0.411529 O\n",
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{
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"structure_string": "Rb1 Lu1 Se2\n1.0\n4.004338 0.004602 7.216414\n1.871570 3.540052 7.216414\n0.007628 0.004602 8.252957\nRb Lu Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500001 0.499999 0.500000 Lu\n0.231289 0.231288 0.231288 Se\n0.768713 0.768710 0.768711 Se\n",
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{
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"structure_string": "Tb2 Zn1 Ni2\n1.0\n3.866898 0.000000 1.665821\n1.186156 4.480834 2.567613\n0.009662 -0.043920 5.298628\nTb Zn Ni\n2 1 2\ndirect\n0.795922 0.704078 0.704079 Tb\n0.204079 0.295921 0.295921 Tb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.273119 0.726881 Ni\n0.500001 0.726880 0.273119 Ni\n",
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{
"id": "jvasp-17264",
"created_at": "2022-09-04T14:37:45.290750Z",
"updated_at": "2022-09-04T14:37:45.290768Z",
"structure_string": "Tb3 Zn3 Ni3\n1.0\n3.515842 -6.089617 0.000000\n3.515842 6.089617 -0.000000\n-0.000000 0.000000 3.749993\nTb Zn Ni\n3 3 3\ndirect\n-0.000000 0.409304 0.000000 Tb\n0.409304 -0.000000 0.000000 Tb\n0.590696 0.590696 0.000000 Tb\n0.243824 0.243824 0.500000 Zn\n0.756176 -0.000000 0.500000 Zn\n-0.000000 0.756176 0.500000 Zn\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.500000 Ni\n0.333333 0.666667 0.500000 Ni\n",
"nsites": 9,
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"density": 8.780506918655242,
"density_atomic": 0.05604833656053413,
"volume": 160.57568435201802,
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"formula_full": "Tb3 Zn3 Ni3",
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"spacegroup": 189
},
{
"id": "jvasp-17265",
"created_at": "2022-09-04T14:38:16.832134Z",
"updated_at": "2022-09-04T14:38:16.832144Z",
"structure_string": "Ba1 Ir1 F6\n1.0\n4.872201 0.004182 -0.653511\n-0.747568 4.814510 -0.653509\n0.003581 0.004181 4.915832\nBa Ir F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ir\n0.769783 0.662340 0.065543 F\n0.230216 0.337659 0.934457 F\n0.934457 0.230216 0.337659 F\n0.337659 0.934457 0.230216 F\n0.065542 0.769784 0.662340 F\n0.662340 0.065542 0.769783 F\n",
"nsites": 8,
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"volume": 115.35393225567762,
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"formula_full": "Ba1 Ir1 F6",
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"spacegroup": 148
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{
"id": "jvasp-17266",
"created_at": "2022-09-04T14:37:45.597193Z",
"updated_at": "2022-09-04T14:37:45.597222Z",
"structure_string": "Sc2 Si2 Pt4\n1.0\n3.702689 0.000000 0.000000\n-1.851345 4.989816 -0.000000\n0.000000 0.000000 7.016519\nSc Si Pt\n2 2 4\ndirect\n0.952837 0.905672 0.250000 Sc\n0.047165 0.094329 0.750000 Sc\n0.233705 0.467408 0.250000 Si\n0.766297 0.532593 0.750000 Si\n0.363327 0.726653 0.547439 Pt\n0.636675 0.273348 0.452562 Pt\n0.636675 0.273348 0.047438 Pt\n0.363327 0.726653 0.952562 Pt\n",
"nsites": 8,
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"volume": 129.63535840301867,
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"formula_full": "Sc2 Si2 Pt4",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-17268",
"created_at": "2022-09-04T14:37:48.262177Z",
"updated_at": "2022-09-04T14:37:48.262204Z",
"structure_string": "Pd2 F6\n1.0\n4.485781 0.031317 3.325267\n1.691568 4.154733 3.325267\n0.046213 0.031317 5.583681\nPd F\n2 6\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.749999 0.091418 0.408583 F\n0.091417 0.408583 0.750000 F\n0.591416 0.250001 0.908583 F\n0.908583 0.591418 0.250000 F\n0.250000 0.908583 0.591418 F\n0.408583 0.750000 0.091418 F\n",
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"density": 5.27707316120873,
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"volume": 102.8438800553874,
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"formula_full": "Pd2 F6",
"formula_reduced": "PdF3",
"formula_anonymous": "AB3",
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"spacegroup": 167
},
{
"id": "jvasp-17274",
"created_at": "2022-09-04T14:38:18.551569Z",
"updated_at": "2022-09-04T14:38:18.551577Z",
"structure_string": "Ca1 Zn2 Ge2\n1.0\n4.012112 0.000000 -1.451346\n-0.525012 3.977613 -1.451346\n-0.015201 -0.017339 6.229206\nCa Zn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Zn\n0.250000 0.749999 0.500000 Zn\n0.384073 0.384072 0.768144 Ge\n0.615927 0.615927 0.231855 Ge\n",
"nsites": 5,
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"Ge"
],
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"density": 5.292158063553932,
"density_atomic": 0.05039933580332542,
"volume": 99.2076566149924,
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"formula_full": "Ca1 Zn2 Ge2",
"formula_reduced": "Ca(ZnGe)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-17275",
"created_at": "2022-09-04T14:38:17.308393Z",
"updated_at": "2022-09-04T14:38:17.308422Z",
"structure_string": "Li1 Co2 Ge1\n1.0\n3.427217 0.000000 1.978705\n1.142406 3.231212 1.978705\n0.000000 0.000000 3.957410\nLi Co Ge\n1 2 1\ndirect\n0.500001 0.500000 0.499998 Li\n0.750002 0.749999 0.749998 Co\n0.250001 0.250000 0.249999 Co\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.09127290809667822,
"volume": 43.8246143725706,
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"formula_full": "Li1 Co2 Ge1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-17276",
"created_at": "2022-09-04T14:38:20.478134Z",
"updated_at": "2022-09-04T14:38:20.478159Z",
"structure_string": "Sr1 Ge2 Au2\n1.0\n4.294616 0.000000 -1.715574\n-0.685322 4.239582 -1.715574\n-0.043867 -0.051528 6.123354\nSr Ge Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.622897 0.622896 0.245794 Ge\n0.377103 0.377103 0.754206 Ge\n0.250000 0.749999 0.500000 Au\n0.750000 0.250000 0.500000 Au\n",
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"volume": 110.73092730325236,
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{
"id": "jvasp-17277",
"created_at": "2022-09-04T14:38:29.588771Z",
"updated_at": "2022-09-04T14:38:29.588791Z",
"structure_string": "Sm2 Si4\n1.0\n3.947831 -0.000000 -1.145034\n-0.332107 3.933837 -1.145034\n0.118093 0.128484 7.785318\nSm Si\n2 4\ndirect\n0.874999 0.625000 0.250001 Sm\n0.124999 0.375000 0.750000 Sm\n0.708064 0.958066 0.916133 Si\n0.458065 0.208065 0.416133 Si\n0.541933 0.791934 0.583868 Si\n0.291934 0.041934 0.083868 Si\n",
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"formula_full": "Sm2 Si4",
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{
"id": "jvasp-17278",
"created_at": "2022-09-04T14:38:30.390600Z",
"updated_at": "2022-09-04T14:38:30.390627Z",
"structure_string": "Hf2 Si2 Se2\n1.0\n3.625738 0.000000 0.000000\n-0.000000 3.625738 0.000000\n-0.000000 0.000000 8.381503\nHf Si Se\n2 2 2\ndirect\n0.500000 0.000000 0.746003 Hf\n0.000000 0.500000 0.253997 Hf\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.623779 Se\n0.500000 0.000000 0.376221 Se\n",
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