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{
"id": "jvasp-109290",
"created_at": "2022-09-04T14:38:17.980435Z",
"updated_at": "2022-09-04T14:38:17.980465Z",
"structure_string": "Mg5 Pt1\n1.0\n5.152617 -0.176699 1.653709\n3.990263 3.264734 1.653709\n-0.003304 -0.001116 6.635272\nMg Pt\n5 1\ndirect\n0.659404 0.659400 0.694608 Mg\n0.000001 -0.000001 0.500000 Mg\n0.340599 0.340598 0.305392 Mg\n0.650518 0.650516 0.149273 Mg\n0.349485 0.349481 0.850727 Mg\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Rb2 Li1 Sb1 I6\n1.0\n7.254870 -0.000000 4.188601\n2.418290 6.839957 4.188601\n-0.000000 -0.000000 8.377202\nRb Li Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.745834 0.254166 0.254166 I\n0.254166 0.254166 0.745834 I\n0.254166 0.745834 0.745834 I\n0.254166 0.745834 0.254166 I\n0.745834 0.254166 0.745834 I\n0.745834 0.745834 0.254166 I\n",
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{
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"updated_at": "2022-09-04T14:38:18.714973Z",
"structure_string": "Hg1 Rh1 F6\n1.0\n4.595630 0.003280 3.428684\n1.721557 4.260993 3.428684\n0.004858 0.003280 5.733730\nHg Rh F\n1 1 6\ndirect\n0.500001 0.500000 0.499999 Hg\n0.000000 0.000000 0.000000 Rh\n0.399035 0.040870 0.789620 F\n0.040871 0.789620 0.399034 F\n0.210381 0.600965 0.959129 F\n0.959131 0.210380 0.600964 F\n0.600967 0.959130 0.210379 F\n0.789621 0.399034 0.040869 F\n",
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"density_atomic": 0.07133813701991414,
"volume": 112.14198091221235,
"volume_molar": 8.4416849269822,
"formula_full": "Hg1 Rh1 F6",
"formula_reduced": "HgRhF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-109126",
"created_at": "2022-09-04T14:38:12.813495Z",
"updated_at": "2022-09-04T14:38:12.813522Z",
"structure_string": "Zn1 Cd1 Se2\n1.0\n4.035668 0.008968 6.128523\n1.843280 3.590127 6.128523\n0.014648 0.008968 7.337928\nZn Cd Se\n1 1 2\ndirect\n0.499463 0.499464 0.499462 Zn\n0.001880 0.001880 0.001880 Cd\n0.130213 0.130213 0.130212 Se\n0.618444 0.618446 0.618443 Se\n",
"nsites": 4,
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"elements": [
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],
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"volume": 105.75273723918012,
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"formula_full": "Zn1 Cd1 Se2",
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"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-110038",
"created_at": "2022-09-04T14:38:17.965631Z",
"updated_at": "2022-09-04T14:38:17.965659Z",
"structure_string": "Sr6 Tb2\n1.0\n7.991358 0.000000 0.000000\n-3.995679 6.920719 0.000000\n-0.000000 -0.000000 6.465285\nTb Sr\n2 6\ndirect\n0.333333 0.666667 0.749999 Tb\n0.666667 0.333333 0.250000 Tb\n0.171616 0.343232 0.250000 Sr\n0.656768 0.828385 0.250000 Sr\n0.171616 0.828385 0.250000 Sr\n0.828385 0.656768 0.749999 Sr\n0.343232 0.171616 0.749999 Sr\n0.828385 0.171616 0.749999 Sr\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.91751896343463,
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"volume": 357.56868463528565,
"volume_molar": 26.916611878021747,
"formula_full": "Sr6 Tb2",
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{
"id": "jvasp-110039",
"created_at": "2022-09-04T14:38:18.621071Z",
"updated_at": "2022-09-04T14:38:18.621102Z",
"structure_string": "Sr1 Ac1 Ga2\n1.0\n4.779064 -0.000000 2.759194\n1.593021 4.505745 2.759194\n-0.000000 -0.000000 5.518388\nSr Ac Ga\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.499999 0.500001 0.500000 Ac\n0.749999 0.750001 0.749999 Ga\n0.250000 0.250000 0.250000 Ga\n",
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"volume": 118.82879376031265,
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{
"id": "jvasp-9490",
"created_at": "2022-09-04T14:38:28.821957Z",
"updated_at": "2022-09-04T14:38:28.821984Z",
"structure_string": "Mg2 Fe2 F10\n1.0\n4.988990 -0.477777 1.266405\n-1.694842 4.863860 1.513334\n0.754158 -0.606519 7.460903\nMg Fe F\n2 2 10\ndirect\n0.697221 0.475133 0.769453 Mg\n0.306841 0.527929 0.228766 Mg\n0.002029 0.001538 -0.000894 Fe\n0.502030 0.001512 0.499108 Fe\n0.624841 0.864779 0.258296 F\n0.379220 0.138254 0.739938 F\n0.465875 0.295203 0.343281 F\n0.158410 0.780906 0.121369 F\n0.256703 0.317030 0.038667 F\n0.902260 0.264752 0.438672 F\n0.747306 0.686040 -0.040440 F\n0.101787 0.738300 0.559551 F\n0.845567 0.222125 0.876885 F\n0.538140 0.707800 0.654943 F\n",
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"elements": [
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"F"
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"density": 3.3106572712452733,
"density_atomic": 0.0796843109977248,
"volume": 175.6933055542105,
"volume_molar": 7.557498690265324,
"formula_full": "Mg2 Fe2 F10",
"formula_reduced": "MgFeF5",
"formula_anonymous": "ABC5",
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"spacegroup": 2
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{
"id": "jvasp-54582",
"created_at": "2022-09-04T14:38:13.173753Z",
"updated_at": "2022-09-04T14:38:13.173770Z",
"structure_string": "Ag2 Pb4 Br10\n1.0\n6.555162 0.000000 -2.768974\n-0.319687 7.992132 -0.756812\n-0.038190 0.004227 9.053295\nAg Pb Br\n2 4 10\ndirect\n0.500000 0.000000 0.500000 Ag\n-0.000000 0.500000 0.500000 Ag\n0.870867 0.064270 0.207175 Pb\n0.129132 0.935730 0.792825 Pb\n0.336307 0.564270 0.207175 Pb\n0.663692 0.435730 0.792825 Pb\n0.135808 0.819162 0.443137 Br\n0.925602 0.750000 0.000000 Br\n0.864191 0.180838 0.556863 Br\n0.293489 0.576990 0.825981 Br\n0.532492 0.076990 0.825981 Br\n0.706510 0.423011 0.174019 Br\n0.467507 0.923011 0.174019 Br\n0.692671 0.680838 0.556863 Br\n0.307328 0.319162 0.443137 Br\n0.074397 0.250000 0.000000 Br\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ag-Br-Pb",
"density": 6.4656080180223325,
"density_atomic": 0.03379240619219975,
"volume": 473.47915709220064,
"volume_molar": 17.820988318346153,
"formula_full": "Ag2 Pb4 Br10",
"formula_reduced": "AgPb2Br5",
"formula_anonymous": "AB2C5",
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"spacegroup": 15
},
{
"id": "jvasp-33837",
"created_at": "2022-09-04T14:38:06.949408Z",
"updated_at": "2022-09-04T14:38:06.949437Z",
"structure_string": "Tb2 I6\n1.0\n10.482057 0.000000 0.000000\n-5.241029 9.077728 -0.000000\n0.000000 0.000000 4.004101\nTb I\n2 6\ndirect\n0.333333 0.666667 0.749999 Tb\n0.666667 0.333333 0.250000 Tb\n0.206000 0.412001 0.250000 I\n0.588002 0.794001 0.250000 I\n0.206001 0.794001 0.250000 I\n0.794000 0.588002 0.749999 I\n0.412001 0.206000 0.749999 I\n0.794000 0.206000 0.749999 I\n",
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"volume": 381.00327283478504,
"volume_molar": 28.680691737896996,
"formula_full": "Tb2 I6",
"formula_reduced": "TbI3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-110201",
"created_at": "2022-09-04T14:38:17.966988Z",
"updated_at": "2022-09-04T14:38:17.967008Z",
"structure_string": "Na2 Tl2 O2\n1.0\n3.521737 -0.000000 0.000000\n-1.760868 3.049914 0.000000\n-0.000000 -0.000000 11.399624\nNa Tl O\n2 2 2\ndirect\n0.333333 0.666666 0.394445 Na\n0.666667 0.333333 0.894445 Na\n0.666667 0.333333 0.616456 Tl\n0.333333 0.666666 0.116457 Tl\n0.000000 0.000000 0.489098 O\n0.000000 0.000000 0.989098 O\n",
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],
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"density_atomic": 0.04900227122193579,
"volume": 122.44330416493246,
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},
{
"id": "jvasp-58960",
"created_at": "2022-09-04T14:38:17.971465Z",
"updated_at": "2022-09-04T14:38:17.971491Z",
"structure_string": "Hg2 Au4 F16\n1.0\n5.768360 -0.000000 0.000000\n0.000000 5.768360 0.000000\n-0.000000 0.000000 10.537890\nHg Au F\n2 4 16\ndirect\n0.000000 0.000000 0.750000 Hg\n0.000000 0.000000 0.250000 Hg\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.317234 0.161437 0.370487 F\n0.682766 0.838563 0.370487 F\n0.161437 0.317234 0.129513 F\n0.161437 0.682766 0.370487 F\n0.838563 0.317234 0.370487 F\n0.682766 0.161437 0.129513 F\n0.317234 0.838563 0.129513 F\n0.161437 0.682766 0.629513 F\n0.317234 0.838563 0.870487 F\n0.161437 0.317234 0.870487 F\n0.838563 0.317234 0.629513 F\n0.838563 0.682766 0.870487 F\n0.317234 0.161437 0.629513 F\n0.682766 0.838563 0.629513 F\n0.838563 0.682766 0.129513 F\n0.682766 0.161437 0.870487 F\n",
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"formula_full": "Hg2 Au4 F16",
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},
{
"id": "jvasp-12746",
"created_at": "2022-09-04T14:38:29.315956Z",
"updated_at": "2022-09-04T14:38:29.315966Z",
"structure_string": "Rb2 Au2 Br6\n1.0\n6.621581 0.000000 3.125332\n2.543474 6.052507 3.188364\n0.098294 0.123278 8.368921\nRb Au Br\n2 2 6\ndirect\n0.268870 0.231240 0.231019 Rb\n0.731129 0.768761 0.768981 Rb\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 0.500000 Au\n0.203666 0.257147 0.816244 Br\n0.277056 0.742854 0.183756 Br\n0.796332 0.742854 0.183756 Br\n0.722942 0.257147 0.816243 Br\n0.722247 0.198534 0.356969 Br\n0.277751 0.801467 0.643030 Br\n",
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}
]
}