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{
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{
"id": "jvasp-17928",
"created_at": "2022-09-04T14:38:15.590052Z",
"updated_at": "2022-09-04T14:38:15.590065Z",
"structure_string": "Y3 Pb1 C1\n1.0\n4.901352 0.000000 -0.000000\n-0.000000 4.901352 -0.000000\n0.000000 0.000000 4.901352\nY Pb C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:38:12.345196Z",
"updated_at": "2022-09-04T14:38:12.345223Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611256 0.092565\n6.942064 0.000000 0.000000\n0.000000 -1.846377 -12.505570\nNb Se Br\n4 4 12\ndirect\n0.071675 0.642351 0.149587 Nb\n0.928326 0.642351 0.350412 Nb\n0.928325 0.357648 0.850412 Nb\n0.071674 0.357648 0.649587 Nb\n0.166051 0.083500 0.800305 Se\n0.166051 0.916500 0.300305 Se\n0.833949 0.916500 0.199694 Se\n0.833949 0.083500 0.699694 Se\n0.158372 0.687796 0.543881 Br\n0.158372 0.312204 0.043881 Br\n0.257294 0.564803 0.807365 Br\n0.742706 0.564803 0.692634 Br\n0.742707 0.435196 0.192634 Br\n0.634493 0.799097 0.426688 Br\n0.365507 0.200903 0.573312 Br\n0.634493 0.200903 0.926688 Br\n0.841628 0.687796 0.956119 Br\n0.365507 0.799097 0.073312 Br\n0.257294 0.435196 0.307365 Br\n0.841628 0.312204 0.456119 Br\n",
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"elements": [
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"volume": 572.7662004268358,
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"formula_full": "Nb4 Se4 Br12",
"formula_reduced": "NbSeBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 13
},
{
"id": "jvasp-106989",
"created_at": "2022-09-04T14:38:04.436722Z",
"updated_at": "2022-09-04T14:38:04.436747Z",
"structure_string": "V1 Bi1 O3\n1.0\n3.887628 -0.000000 0.000000\n0.000000 3.887628 0.000000\n-0.000000 -0.000000 3.887628\nV Bi O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n",
"nsites": 5,
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"elements": [
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"density": 8.702279590871225,
"density_atomic": 0.08509732337579172,
"volume": 58.75625462295549,
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"formula_full": "V1 Bi1 O3",
"formula_reduced": "VBiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-36881",
"created_at": "2022-09-04T14:38:07.825674Z",
"updated_at": "2022-09-04T14:38:07.825703Z",
"structure_string": "Rb1 Sr1 Cl3\n1.0\n5.659151 -0.039776 0.000064\n-0.053572 5.649762 0.003776\n0.000504 -0.003198 5.622008\nRb Sr Cl\n1 1 3\ndirect\n-0.067963 0.037686 -0.000572 Rb\n0.512652 0.500556 0.500002 Sr\n0.556992 0.513810 0.000040 Cl\n0.016721 0.458718 0.500514 Cl\n0.541596 -0.000771 0.500016 Cl\n",
"nsites": 5,
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"elements": [
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"Cl"
],
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"density": 2.58169018850772,
"density_atomic": 0.027817999202848696,
"volume": 179.73974201163887,
"volume_molar": 21.648360531203497,
"formula_full": "Rb1 Sr1 Cl3",
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"formula_anonymous": "ABC3",
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"spacegroup": 6
},
{
"id": "jvasp-36990",
"created_at": "2022-09-04T14:38:07.831665Z",
"updated_at": "2022-09-04T14:38:07.831692Z",
"structure_string": "Tl2 Ag2 Cl6\n1.0\n6.202048 -0.004880 3.495406\n2.040078 5.856919 3.495406\n-0.006873 -0.004880 7.119215\nTl Ag Cl\n2 2 6\ndirect\n0.255759 0.255759 0.255759 Tl\n0.755760 0.755759 0.755760 Tl\n0.005684 0.005684 0.005684 Ag\n0.505685 0.505684 0.505685 Ag\n0.255679 0.792833 0.718545 Cl\n0.792833 0.718545 0.255679 Cl\n0.718545 0.255678 0.792833 Cl\n0.218545 0.292833 0.755679 Cl\n0.755679 0.218545 0.292833 Cl\n0.292833 0.755679 0.218545 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ag-Cl-Tl",
"density": 5.37004930670561,
"density_atomic": 0.03862682950415401,
"volume": 258.8874139650674,
"volume_molar": 15.590564478900257,
"formula_full": "Tl2 Ag2 Cl6",
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"spacegroup": 167
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{
"id": "jvasp-36882",
"created_at": "2022-09-04T14:38:07.832061Z",
"updated_at": "2022-09-04T14:38:07.832077Z",
"structure_string": "Rb1 Sn1 Cl3\n1.0\n5.541023 0.001732 0.024952\n-0.002056 5.541047 0.025634\n-0.030519 -0.034437 5.563445\nRb Sn Cl\n1 1 3\ndirect\n0.005537 0.005929 0.041332 Rb\n0.506060 0.510266 0.483580 Sn\n0.505623 0.513596 0.987157 Cl\n0.506640 0.010414 0.459217 Cl\n0.006139 0.509793 0.458715 Cl\n",
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"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-109009",
"created_at": "2022-09-04T14:38:15.573419Z",
"updated_at": "2022-09-04T14:38:15.573446Z",
"structure_string": "Li2 V2 S6\n1.0\n5.739283 0.044539 -0.241962\n-2.874971 5.217238 -2.208901\n0.153461 0.062350 6.638028\nLi V S\n2 2 6\ndirect\n0.519092 0.707868 0.832216 Li\n0.480908 0.292132 0.167785 Li\n0.770520 0.065022 0.573065 V\n0.229480 0.934978 0.426936 V\n0.069293 0.434918 0.856825 S\n0.553071 0.957368 0.236868 S\n0.170400 0.250451 0.423168 S\n0.829600 0.749549 0.576833 S\n0.446929 0.042633 0.763133 S\n0.930706 0.565082 0.143176 S\n",
"nsites": 10,
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"elements": [
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"density": 2.5505305194910837,
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"volume": 200.62626663656818,
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"formula_full": "Li2 V2 S6",
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"formula_anonymous": "ABC3",
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"spacegroup": 2
},
{
"id": "jvasp-101283",
"created_at": "2022-09-04T14:38:15.564837Z",
"updated_at": "2022-09-04T14:38:15.564865Z",
"structure_string": "Ba1 Ge3 Pt1\n1.0\n4.304191 -0.000000 -1.752943\n-0.713912 4.244572 -1.752943\n-0.011938 -0.014113 6.131432\nBa Ge Pt\n1 3 1\ndirect\n0.000527 0.000527 0.001054 Ba\n0.753659 0.253659 0.507317 Ge\n0.253659 0.753659 0.507317 Ge\n0.399846 0.399847 0.799693 Ge\n0.648010 0.648010 0.296021 Pt\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.17357754141967,
"density_atomic": 0.044720753950090224,
"volume": 111.80491289525571,
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"formula_full": "Ba1 Ge3 Pt1",
"formula_reduced": "BaGe3Pt",
"formula_anonymous": "ABC3",
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"spacegroup": 107
},
{
"id": "jvasp-14327",
"created_at": "2022-09-04T14:38:11.956768Z",
"updated_at": "2022-09-04T14:38:11.956790Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611502 0.091927\n6.941678 0.000000 0.000000\n0.000000 -1.845256 -12.506862\nNb Se Br\n4 4 12\ndirect\n0.071686 0.642251 0.149592 Nb\n0.928313 0.642251 0.350408 Nb\n0.928313 0.357750 0.850407 Nb\n0.071686 0.357750 0.649592 Nb\n0.166040 0.083597 0.800281 Se\n0.166041 0.916403 0.300281 Se\n0.833959 0.916403 0.199719 Se\n0.833958 0.083597 0.699719 Se\n0.158275 0.687862 0.543843 Br\n0.158275 0.312138 0.043843 Br\n0.257237 0.564961 0.807333 Br\n0.742762 0.564961 0.692667 Br\n0.742762 0.435039 0.192667 Br\n0.634368 0.798883 0.426649 Br\n0.365631 0.201118 0.573350 Br\n0.634368 0.201118 0.926649 Br\n0.841724 0.687862 0.956157 Br\n0.365631 0.798883 0.073351 Br\n0.257237 0.435039 0.307333 Br\n0.841724 0.312138 0.456157 Br\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.03491474449727133,
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"formula_full": "Nb4 Se4 Br12",
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"formula_anonymous": "ABC3",
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"spacegroup": 13
},
{
"id": "jvasp-17684",
"created_at": "2022-09-04T14:38:07.312091Z",
"updated_at": "2022-09-04T14:38:07.312116Z",
"structure_string": "Mn3 Ni1 N1\n1.0\n3.806313 0.000000 -0.000000\n0.000000 3.806313 0.000000\n0.000000 0.000000 3.806313\nMn Ni N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 N\n",
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"volume": 55.1459337468447,
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"formula_full": "Mn3 Ni1 N1",
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},
{
"id": "jvasp-36888",
"created_at": "2022-09-04T14:38:07.945165Z",
"updated_at": "2022-09-04T14:38:07.945192Z",
"structure_string": "Rb1 Pb1 Br3\n1.0\n5.925411 0.002075 0.087697\n0.003986 5.892528 -0.001785\n0.100657 0.004813 5.942322\nRb Pb Br\n1 1 3\ndirect\n-0.071873 -0.000538 0.952137 Rb\n0.515058 0.500095 0.500526 Pb\n0.563979 0.000128 0.479155 Br\n0.021184 0.499652 0.554846 Br\n0.531651 0.500661 0.003335 Br\n",
"nsites": 5,
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],
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"formula_full": "Rb1 Pb1 Br3",
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"spacegroup": 6
},
{
"id": "jvasp-55943",
"created_at": "2022-09-04T14:38:08.082366Z",
"updated_at": "2022-09-04T14:38:08.082379Z",
"structure_string": "Rb4 Cd4 Br12\n1.0\n4.243091 0.000000 0.000000\n0.000000 9.431519 0.000000\n0.000000 0.000000 15.661753\nRb Cd Br\n4 4 12\ndirect\n0.750000 0.572585 0.826779 Rb\n0.250000 0.427415 0.173220 Rb\n0.750000 0.072585 0.673220 Rb\n0.250000 0.927415 0.326779 Rb\n0.750000 0.834753 0.057617 Cd\n0.250000 0.165247 0.942382 Cd\n0.750000 0.334753 0.442382 Cd\n0.250000 0.665247 0.557617 Cd\n0.250000 0.028450 0.103381 Br\n0.750000 0.971550 0.896619 Br\n0.250000 0.666127 0.995351 Br\n0.750000 0.333873 0.004649 Br\n0.250000 0.166127 0.504649 Br\n0.250000 0.288372 0.788028 Br\n0.250000 0.788372 0.711972 Br\n0.750000 0.211628 0.288028 Br\n0.750000 0.471550 0.603381 Br\n0.750000 0.711628 0.211972 Br\n0.750000 0.833873 0.495351 Br\n0.250000 0.528450 0.396619 Br\n",
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"formula_full": "Rb4 Cd4 Br12",
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}
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}