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{
"id": "jvasp-56737",
"created_at": "2022-09-04T14:38:18.718547Z",
"updated_at": "2022-09-04T14:38:18.718567Z",
"structure_string": "La1 Si2 Os2\n1.0\n3.978923 -0.000000 -1.532673\n-0.590383 3.934879 -1.532673\n-0.031349 -0.036403 5.849727\nLa Si Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.364167 0.364168 0.728336 Si\n0.635833 0.635833 0.271666 Si\n0.750000 0.250000 0.500001 Os\n0.250000 0.750001 0.500001 Os\n",
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{
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"structure_string": "Dy1 Cu2 Ge2\n1.0\n3.810040 -0.000000 -1.390171\n-0.507232 3.776125 -1.390171\n0.000181 0.000208 5.916668\nDy Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.250000 0.749999 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.618981 0.618980 0.237961 Ge\n0.381019 0.381019 0.762039 Ge\n",
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{
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"structure_string": "Ba1 Fe2 As2\n1.0\n3.804604 0.000000 -1.106044\n-0.321541 3.790993 -1.106044\n-0.053741 -0.058492 6.911760\nBa Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500001 Fe\n0.749999 0.250000 0.500001 Fe\n0.346203 0.346203 0.692406 As\n0.653797 0.653797 0.307595 As\n",
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{
"id": "jvasp-101273",
"created_at": "2022-09-04T14:38:18.010529Z",
"updated_at": "2022-09-04T14:38:18.010549Z",
"structure_string": "Fe2 Pd4 Se4\n1.0\n4.718325 -0.000000 -1.973686\n-1.126615 5.180889 -2.693303\n-0.003627 0.026614 6.618024\nFe Pd Se\n2 4 4\ndirect\n0.750001 0.000000 -0.000000 Fe\n0.250000 0.000000 -0.000000 Fe\n0.888544 0.270514 0.777087 Pd\n0.111457 0.729486 0.222913 Pd\n0.611457 0.493426 0.222912 Pd\n0.388544 0.506573 0.777087 Pd\n0.643689 0.943256 0.287375 Se\n0.356313 0.056744 0.712625 Se\n0.143687 0.344118 0.287374 Se\n0.856314 0.655881 0.712625 Se\n",
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"elements": [
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"volume": 162.13867646811636,
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"formula_full": "Fe2 Pd4 Se4",
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"spacegroup": 72
},
{
"id": "jvasp-37306",
"created_at": "2022-09-04T14:38:15.133646Z",
"updated_at": "2022-09-04T14:38:15.133661Z",
"structure_string": "Sm8 Re4 C8\n1.0\n5.266079 -0.000000 0.000000\n-0.000000 6.655574 0.000000\n0.000000 0.000000 10.056548\nSm Re C\n8 4 8\ndirect\n0.750000 0.526820 0.785156 Sm\n0.250000 0.973180 0.285156 Sm\n0.750000 0.026820 0.714844 Sm\n0.250000 0.473180 0.214844 Sm\n0.750000 0.186171 0.051802 Sm\n0.250000 0.813829 0.948198 Sm\n0.750000 0.686170 0.448198 Sm\n0.250000 0.313829 0.551802 Sm\n0.750000 0.725982 0.138214 Re\n0.250000 0.774017 0.638214 Re\n0.250000 0.274018 0.861786 Re\n0.750000 0.225982 0.361786 Re\n0.250000 0.039289 0.741650 C\n0.750000 0.460711 0.241650 C\n0.250000 0.539289 0.758350 C\n0.750000 0.960710 0.258350 C\n0.250000 0.683156 0.456381 C\n0.750000 0.816844 0.956381 C\n0.250000 0.183156 0.043619 C\n0.750000 0.316844 0.543619 C\n",
"nsites": 20,
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{
"id": "jvasp-40491",
"created_at": "2022-09-04T14:38:15.514554Z",
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"structure_string": "Ge4 N4 O2\n1.0\n0.000000 3.096473 0.000262\n4.728414 0.000000 0.000000\n0.000000 -1.547893 -8.857876\nGe N O\n4 4 2\ndirect\n0.441178 0.733012 0.882309 Ge\n0.206213 -0.013458 0.412431 Ge\n0.793787 0.486542 0.587570 Ge\n0.558822 0.233012 0.117691 Ge\n0.111119 0.150137 0.222258 N\n0.279741 0.278805 0.559493 N\n0.720259 0.778804 0.440508 N\n0.888882 0.650136 0.777743 N\n0.464061 0.101504 0.928149 O\n0.535939 0.601504 0.071851 O\n",
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"density_atomic": 0.07710704024667679,
"volume": 129.68984372903597,
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"formula_full": "Ge4 N4 O2",
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"spacegroup": 36
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{
"id": "jvasp-108909",
"created_at": "2022-09-04T14:38:10.765831Z",
"updated_at": "2022-09-04T14:38:10.765849Z",
"structure_string": "Tb4 Cd2 Cu4\n1.0\n7.538362 0.000000 0.000000\n0.000000 7.538362 0.000000\n-0.000000 -0.000000 3.692062\nTb Cd Cu\n4 2 4\ndirect\n0.674142 0.174142 0.500000 Tb\n0.325857 0.825857 0.500000 Tb\n0.174142 0.325857 0.500000 Tb\n0.825857 0.674142 0.500000 Tb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 -0.000000 Cd\n0.120123 0.620123 -0.000000 Cu\n0.879877 0.379877 -0.000000 Cu\n0.620123 0.879877 -0.000000 Cu\n0.379877 0.120123 -0.000000 Cu\n",
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"density": 8.822405566983427,
"density_atomic": 0.04766252398121904,
"volume": 209.80844413402033,
"volume_molar": 12.634959832116667,
"formula_full": "Tb4 Cd2 Cu4",
"formula_reduced": "Tb2CdCu2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 127
},
{
"id": "jvasp-106305",
"created_at": "2022-09-04T14:38:13.945417Z",
"updated_at": "2022-09-04T14:38:13.945442Z",
"structure_string": "Tm1 Mn2 Si2\n1.0\n3.643609 -0.007453 -4.538595\n-0.456562 3.614899 -4.538595\n0.006584 0.007453 5.820197\nTm Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.750000 0.250000 0.500001 Mn\n0.250000 0.750000 0.500001 Mn\n0.380765 0.380765 0.000001 Si\n0.619236 0.619236 0.000002 Si\n",
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"density": 7.234677690535509,
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"formula_full": "Tm1 Mn2 Si2",
"formula_reduced": "Tm(MnSi)2",
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"spacegroup": 139
},
{
"id": "jvasp-9240",
"created_at": "2022-09-04T14:38:13.112491Z",
"updated_at": "2022-09-04T14:38:13.112516Z",
"structure_string": "Mg4 Cu2 N4\n1.0\n4.024093 -0.001012 -0.003934\n-2.010650 5.332325 0.037813\n-2.006530 -1.665019 5.958566\nMg Cu N\n4 2 4\ndirect\n0.854274 0.182523 0.524858 Mg\n0.146225 0.819273 0.472033 Mg\n0.690710 0.646902 0.733391 Mg\n0.309810 0.354927 0.263513 Mg\n0.532390 0.174285 0.889230 Cu\n0.468149 0.827516 0.107662 Cu\n0.419851 0.242787 0.595749 N\n0.580668 0.759032 0.401160 N\n0.716972 0.236027 0.196722 N\n0.283542 0.765784 0.800178 N\n",
"nsites": 10,
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"formula_full": "Mg4 Cu2 N4",
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{
"id": "jvasp-25890",
"created_at": "2022-09-04T14:38:07.245649Z",
"updated_at": "2022-09-04T14:38:07.245677Z",
"structure_string": "K8 Pb4 O8\n1.0\n7.371571 -0.006870 0.007132\n-3.634205 -6.571763 -0.031466\n-3.460481 0.874271 -9.281555\nK Pb O\n8 4 8\ndirect\n0.236510 0.728145 0.505876 K\n0.078733 0.071819 0.826728 K\n0.932768 0.450225 0.168141 K\n0.921266 0.928181 0.173272 K\n0.603338 0.568711 0.862415 K\n0.067232 0.549775 0.831860 K\n0.396661 0.431288 0.137586 K\n0.763489 0.271854 0.494124 K\n0.402516 0.939081 0.136964 Pb\n0.706905 0.720139 0.477662 Pb\n0.293095 0.279861 0.522338 Pb\n0.597484 0.060918 0.863036 Pb\n0.499307 0.205105 0.993297 O\n0.813451 0.601134 0.349640 O\n0.944047 0.218373 0.983352 O\n0.500692 0.794895 0.006703 O\n0.055952 0.781627 0.016648 O\n0.186548 0.398865 0.650360 O\n0.662728 0.475271 0.633352 O\n0.337272 0.524729 0.366649 O\n",
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"density_atomic": 0.04445564804782761,
"volume": 449.88659210373,
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"spacegroup": 2
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{
"id": "jvasp-16721",
"created_at": "2022-09-04T14:38:18.529988Z",
"updated_at": "2022-09-04T14:38:18.530011Z",
"structure_string": "Dy1 Cr2 Ge2\n1.0\n3.669479 -0.000000 -1.266965\n-0.437446 3.643312 -1.266965\n0.084810 0.095602 6.193024\nDy Cr Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.249999 0.749999 0.499999 Cr\n0.750000 0.250000 0.499999 Cr\n0.616154 0.616154 0.232308 Ge\n0.383845 0.383845 0.767689 Ge\n",
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{
"id": "jvasp-12216",
"created_at": "2022-09-04T14:38:10.940221Z",
"updated_at": "2022-09-04T14:38:10.940241Z",
"structure_string": "Li4 Ni2 O4\n1.0\n3.123546 -0.000000 0.000000\n-1.561773 2.705070 -0.000000\n-0.000000 -0.000000 9.942119\nLi Ni O\n4 2 4\ndirect\n0.666666 0.333332 0.176901 Li\n0.333335 0.666667 0.823099 Li\n0.333335 0.666667 0.323100 Li\n0.666666 0.333332 0.676901 Li\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333335 0.666667 0.617603 O\n0.666666 0.333332 0.882397 O\n0.333335 0.666667 0.117603 O\n0.666666 0.333332 0.382397 O\n",
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