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{
"id": "jvasp-48692",
"created_at": "2022-09-04T14:36:14.595164Z",
"updated_at": "2022-09-04T14:36:14.595192Z",
"structure_string": "Na4 Fe2 O6\n1.0\n2.597710 4.505109 -0.005778\n-2.597710 4.505109 0.005778\n-1.773405 0.000000 5.284737\nNa Fe O\n4 2 6\ndirect\n0.157153 0.157154 0.500000 Na\n0.842846 0.842847 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.667248 0.667248 -0.000000 Fe\n0.332752 0.332752 0.000000 Fe\n0.309455 0.690545 0.801802 O\n0.067426 0.554152 0.197182 O\n0.445848 0.932574 0.197182 O\n0.932573 0.445849 0.802818 O\n0.554151 0.067427 0.802818 O\n0.690544 0.309456 0.198199 O\n",
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{
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"updated_at": "2022-09-04T14:36:33.519110Z",
"structure_string": "Na8 Ge4 S12\n1.0\n0.000000 5.822431 -0.012343\n15.328981 0.000000 0.000000\n0.000000 -2.753654 -6.247917\nNa Ge S\n8 4 12\ndirect\n0.981029 0.165536 0.441966 Na\n0.018971 0.834464 0.558034 Na\n0.481029 0.334464 0.441966 Na\n0.518971 0.665536 0.558034 Na\n0.834029 0.529595 0.225290 Na\n0.665971 0.029595 0.774710 Na\n0.165971 0.470405 0.774710 Na\n0.334029 0.970405 0.225290 Na\n0.849625 0.330869 0.039732 Ge\n0.650375 0.830869 0.960268 Ge\n0.150376 0.669131 0.960268 Ge\n0.349625 0.169131 0.039732 Ge\n0.197265 0.307940 0.966465 S\n0.549148 0.855141 0.616890 S\n0.049149 0.644859 0.616890 S\n0.950852 0.355141 0.383110 S\n0.450852 0.144859 0.383110 S\n0.829986 0.937735 0.184441 S\n0.670015 0.437735 0.815559 S\n0.170015 0.062265 0.815559 S\n0.329986 0.562265 0.184441 S\n0.802735 0.692060 0.033535 S\n0.697265 0.192060 0.966465 S\n0.302735 0.807940 0.033535 S\n",
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"elements": [
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"formula_full": "Na8 Ge4 S12",
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"spacegroup": 14
},
{
"id": "jvasp-100654",
"created_at": "2022-09-04T14:36:36.280180Z",
"updated_at": "2022-09-04T14:36:36.280194Z",
"structure_string": "La2 Fe1 Si3\n1.0\n4.083796 0.000000 -0.000000\n-2.041898 3.536670 0.000000\n0.000000 -0.000000 8.801490\nLa Fe Si\n2 1 3\ndirect\n0.666668 0.333333 0.741870 La\n0.666668 0.333333 0.258130 La\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.500000 Si\n0.333333 0.666667 0.000000 Si\n",
"nsites": 6,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-La-Si",
"density": 5.459082010310448,
"density_atomic": 0.04719939942132516,
"volume": 127.120261561827,
"volume_molar": 12.75893514288899,
"formula_full": "La2 Fe1 Si3",
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"spacegroup": 187
},
{
"id": "jvasp-100786",
"created_at": "2022-09-04T14:36:35.304571Z",
"updated_at": "2022-09-04T14:36:35.304596Z",
"structure_string": "Yb2 Fe3 Cu1\n1.0\n4.342238 0.028248 2.831557\n1.548370 4.056893 2.831557\n0.040733 0.028248 5.183733\nYb Fe Cu\n2 3 1\ndirect\n0.123908 0.123909 0.123909 Yb\n0.876091 0.876092 0.876092 Yb\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000001 Fe\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 6,
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"elements": [
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"Cu"
],
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"density": 10.60154551042462,
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"volume": 90.40176144841509,
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"formula_full": "Yb2 Fe3 Cu1",
"formula_reduced": "Yb2Fe3Cu",
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"spacegroup": 166
},
{
"id": "jvasp-99905",
"created_at": "2022-09-04T14:36:21.896101Z",
"updated_at": "2022-09-04T14:36:21.896122Z",
"structure_string": "Y2 Mn3 Fe1\n1.0\n4.523469 0.194590 2.587255\n1.591198 4.238836 2.587255\n0.268382 0.194590 5.204194\nY Mn Fe\n2 3 1\ndirect\n0.623225 0.623226 0.623223 Y\n0.376775 0.376775 0.376774 Y\n0.000000 0.500001 -0.000001 Mn\n0.500000 0.000000 -0.000001 Mn\n-0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n",
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},
{
"id": "jvasp-93848",
"created_at": "2022-09-04T14:36:20.241010Z",
"updated_at": "2022-09-04T14:36:20.241027Z",
"structure_string": "Pu1 B2 Os3\n1.0\n-0.000164 -0.000095 2.933162\n5.591050 -0.000031 0.000456\n-2.795552 4.842038 0.000000\nPu B Os\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Pu\n-0.000003 0.333339 0.666670 B\n0.000005 0.666662 0.333331 B\n0.500000 0.500000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 -0.000000 Os\n",
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"formula_full": "Pu1 B2 Os3",
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{
"id": "jvasp-99613",
"created_at": "2022-09-04T14:36:21.069891Z",
"updated_at": "2022-09-04T14:36:21.069901Z",
"structure_string": "Sr2 Zn3 Cd1\n1.0\n4.677153 0.043537 3.883742\n2.149693 4.154091 3.883742\n0.006207 0.003816 7.834907\nSr Zn Cd\n2 3 1\ndirect\n0.452803 0.452805 0.795465 Sr\n0.546390 0.546391 0.203109 Sr\n0.175845 0.175845 0.389169 Zn\n0.153380 0.153380 0.788869 Zn\n0.835394 0.835396 0.217643 Zn\n0.836185 0.836187 0.605745 Cd\n",
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],
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"volume": 151.35708217816244,
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"formula_full": "Sr2 Zn3 Cd1",
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"energy_above_hull": 0.0,
"spacegroup": 8
},
{
"id": "jvasp-93410",
"created_at": "2022-09-04T14:36:22.054264Z",
"updated_at": "2022-09-04T14:36:22.054284Z",
"structure_string": "La1 B2 Rh3\n1.0\n5.510129 -0.000000 0.000000\n-2.755064 4.771912 -0.000000\n0.000000 -0.000000 3.167515\nLa B Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500001 Rh\n0.500000 0.500000 0.500001 Rh\n0.000000 0.500000 0.500001 Rh\n",
"nsites": 6,
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"density": 9.355670656911723,
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"volume": 83.28616648939298,
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"formula_full": "La1 B2 Rh3",
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"spacegroup": 191
},
{
"id": "jvasp-99951",
"created_at": "2022-09-04T14:36:22.045970Z",
"updated_at": "2022-09-04T14:36:22.046003Z",
"structure_string": "Na2 Pr1 O3\n1.0\n4.363676 -0.002794 -4.126169\n-0.470736 3.379700 -4.941961\n0.014135 0.002794 6.005558\nNa Pr O\n2 1 3\ndirect\n0.674044 0.674045 0.000001 Na\n0.325956 0.325956 0.000000 Na\n0.000000 0.000000 0.000000 Pr\n0.500000 -0.000000 0.500000 O\n0.153560 0.653561 0.499999 O\n0.846439 0.346439 0.500000 O\n",
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"formula_full": "Na2 Pr1 O3",
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"spacegroup": 71
},
{
"id": "jvasp-93507",
"created_at": "2022-09-04T14:36:17.203969Z",
"updated_at": "2022-09-04T14:36:17.203990Z",
"structure_string": "Ce1 Al3 Pd2\n1.0\n0.000000 0.000000 -4.238619\n-2.722382 -4.715568 0.000000\n-2.722743 4.715776 0.000000\nCe Al Pd\n1 3 2\ndirect\n0.000000 0.999983 -0.000001 Ce\n0.500000 0.499996 -0.000000 Al\n0.500000 0.499990 0.500005 Al\n0.500000 0.999984 0.499993 Al\n0.000000 0.333313 0.666683 Pd\n0.000000 0.666630 0.333316 Pd\n",
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],
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"density_atomic": 0.05512840487378543,
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"spacegroup": 191
},
{
"id": "jvasp-52362",
"created_at": "2022-09-04T14:36:16.654830Z",
"updated_at": "2022-09-04T14:36:16.654865Z",
"structure_string": "Li4 Cr2 S6\n1.0\n3.037501 5.268770 -0.005084\n-3.037501 5.268770 0.005084\n-2.045985 0.000000 5.870658\nLi Cr S\n4 2 6\ndirect\n0.842641 0.842642 0.500000 Li\n0.157358 0.157359 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.331858 0.331858 -0.000000 Cr\n0.668142 0.668142 0.000000 Cr\n0.280637 0.719363 0.769782 S\n0.436965 0.922623 0.229809 S\n0.077377 0.563035 0.229809 S\n0.563035 0.077378 0.770191 S\n0.922622 0.436965 0.770191 S\n0.719363 0.280637 0.230218 S\n",
"nsites": 12,
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{
"id": "jvasp-99614",
"created_at": "2022-09-04T14:36:21.087042Z",
"updated_at": "2022-09-04T14:36:21.087068Z",
"structure_string": "Sm2 Si3 Pt1\n1.0\n4.043135 -0.003249 -6.610192\n-0.306928 3.908168 -6.683832\n0.007668 0.003249 7.748647\nSm Si Pt\n2 3 1\ndirect\n0.128386 0.128385 0.000000 Sm\n0.371725 0.871725 0.500001 Sm\n0.705227 0.705227 0.000001 Si\n0.540351 0.540351 0.000001 Si\n0.794649 0.294648 0.500002 Si\n0.959665 0.459664 0.500002 Pt\n",
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"formula_full": "Sm2 Si3 Pt1",
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]
}