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{
"id": "jvasp-33292",
"created_at": "2022-09-04T14:38:12.022598Z",
"updated_at": "2022-09-04T14:38:12.022623Z",
"structure_string": "H8 Pb4 O8\n1.0\n7.997325 -0.000000 0.000000\n0.000000 3.774525 0.000000\n0.000000 0.000000 9.478972\nH Pb O\n8 4 8\ndirect\n0.979981 0.250000 0.148873 H\n0.479981 0.250000 0.351127 H\n0.020019 0.750001 0.851127 H\n0.520019 0.750001 0.648873 H\n0.698075 0.250000 0.143459 H\n0.198075 0.250000 0.356541 H\n0.301925 0.750001 0.856541 H\n0.801925 0.750001 0.643459 H\n0.694983 0.750001 0.930611 Pb\n0.194982 0.750001 0.569389 Pb\n0.305018 0.250000 0.069389 Pb\n0.805018 0.250000 0.430611 Pb\n0.085075 0.250000 0.205585 O\n0.585075 0.250000 0.294415 O\n0.914925 0.750001 0.794415 O\n0.414925 0.750001 0.705585 O\n0.781344 0.250000 0.064113 O\n0.281343 0.250000 0.435887 O\n0.218657 0.750001 0.935887 O\n0.718657 0.750001 0.564112 O\n",
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{
"id": "jvasp-109100",
"created_at": "2022-09-04T14:38:16.069891Z",
"updated_at": "2022-09-04T14:38:16.069917Z",
"structure_string": "La4 Ru4 I2\n1.0\n4.332507 -0.000000 0.000000\n-2.166253 3.752061 0.000000\n-0.000000 -0.000000 17.791918\nLa Ru I\n4 4 2\ndirect\n0.000000 0.000000 0.106133 La\n0.000000 0.000000 0.893867 La\n0.000000 0.000000 0.606133 La\n0.000000 0.000000 0.393867 La\n0.333334 0.666666 0.502954 Ru\n0.666667 0.333333 0.497047 Ru\n0.666667 0.333333 0.002953 Ru\n0.333334 0.666666 0.997047 Ru\n0.333334 0.666666 0.250000 I\n0.666667 0.333333 0.750000 I\n",
"nsites": 10,
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"volume": 289.2224041128203,
"volume_molar": 17.41738028513007,
"formula_full": "La4 Ru4 I2",
"formula_reduced": "La2Ru2I",
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{
"id": "jvasp-117889",
"created_at": "2022-09-04T14:38:29.314369Z",
"updated_at": "2022-09-04T14:38:29.314392Z",
"structure_string": "Sc2 C1 Cl2\n1.0\n3.434143 0.000000 -0.000000\n-1.717072 2.974055 0.000000\n-0.000000 -0.000000 8.870501\nSc C Cl\n2 1 2\ndirect\n0.666667 0.333334 0.361322 Sc\n0.333335 0.666667 0.638678 Sc\n0.000000 0.000000 0.500000 C\n0.666667 0.333334 0.826837 Cl\n0.333335 0.666667 0.173164 Cl\n",
"nsites": 5,
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"elements": [
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],
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"density": 3.1677361294828645,
"density_atomic": 0.055189248936928496,
"volume": 90.59735539641265,
"volume_molar": 10.911800533618852,
"formula_full": "Sc2 C1 Cl2",
"formula_reduced": "Sc2CCl2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.097619727,
"spacegroup": 164
},
{
"id": "jvasp-17452",
"created_at": "2022-09-04T14:38:15.001897Z",
"updated_at": "2022-09-04T14:38:15.001922Z",
"structure_string": "Zr2 Te2 P1\n1.0\n3.790569 0.006542 9.397978\n1.829219 3.320002 9.397978\n0.011053 0.006542 10.133620\nZr Te P\n2 2 1\ndirect\n0.617933 0.617932 0.617934 Zr\n0.382067 0.382066 0.382068 Zr\n0.220717 0.220717 0.220718 Te\n0.779283 0.779281 0.779284 Te\n0.000000 0.000000 0.000000 P\n",
"nsites": 5,
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"elements": [
"Zr",
"Te",
"P"
],
"chemical_system": "P-Te-Zr",
"density": 6.130057252768494,
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"volume": 126.9424919169373,
"volume_molar": 15.289311094979174,
"formula_full": "Zr2 Te2 P1",
"formula_reduced": "Zr2Te2P",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.6275780066666665,
"spacegroup": 166
},
{
"id": "jvasp-43007",
"created_at": "2022-09-04T14:38:16.254070Z",
"updated_at": "2022-09-04T14:38:16.254082Z",
"structure_string": "Li2 Mn1 O2\n1.0\n5.132862 -0.003804 0.010501\n2.967934 4.187798 -0.010501\n-4.358937 -1.494625 2.261011\nLi Mn O\n2 1 2\ndirect\n0.301374 0.801377 0.500000 Li\n0.698622 0.198625 0.500000 Li\n-0.000001 0.500001 0.500000 Mn\n0.355075 0.355077 -0.000000 O\n0.644923 0.644925 -0.000000 O\n",
"nsites": 5,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
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"volume": 48.6912106598848,
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"formula_full": "Li2 Mn1 O2",
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"spacegroup": 71
},
{
"id": "jvasp-18012",
"created_at": "2022-09-04T14:38:15.045753Z",
"updated_at": "2022-09-04T14:38:15.045772Z",
"structure_string": "Pu1 Si2 Os2\n1.0\n3.890481 0.000000 -1.511129\n-0.586948 3.845950 -1.511129\n-0.012178 -0.014177 5.732338\nPu Si Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.626823 0.626823 0.253646 Si\n0.373176 0.373176 0.746354 Si\n0.749999 0.250000 0.500000 Os\n0.249999 0.750000 0.500000 Os\n",
"nsites": 5,
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"elements": [
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"density": 13.202828403095117,
"density_atomic": 0.05840851437933442,
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"spacegroup": 139
},
{
"id": "jvasp-12811",
"created_at": "2022-09-04T14:38:29.762566Z",
"updated_at": "2022-09-04T14:38:29.762591Z",
"structure_string": "Tl2 Cu4 O4\n1.0\n4.966014 0.000000 -2.536790\n-1.578229 5.138602 -3.089538\n0.010136 -0.040318 6.148968\nTl Cu O\n2 4 4\ndirect\n0.893718 0.643718 0.787437 Tl\n0.106282 0.356281 0.212562 Tl\n0.000000 -0.000000 0.500000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.499999 0.500000 -0.000001 Cu\n0.298841 0.262715 0.597683 O\n0.701158 0.737285 0.402317 O\n0.701158 0.165032 0.402317 O\n0.298841 0.834967 0.597682 O\n",
"nsites": 10,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-O-Tl",
"density": 7.7249253514685,
"density_atomic": 0.06399436416943091,
"volume": 156.2637605637285,
"volume_molar": 9.4104236180171,
"formula_full": "Tl2 Cu4 O4",
"formula_reduced": "Tl(CuO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.5781280999999996,
"spacegroup": 74
},
{
"id": "jvasp-18085",
"created_at": "2022-09-04T14:38:15.054856Z",
"updated_at": "2022-09-04T14:38:15.054872Z",
"structure_string": "Pu2 S1 O2\n1.0\n1.931390 -3.345266 -0.000000\n1.931390 3.345266 0.000000\n-0.000000 0.000000 6.650048\nPu S O\n2 1 2\ndirect\n0.666667 0.333333 0.275183 Pu\n0.333333 0.666667 0.724817 Pu\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.371008 O\n0.666667 0.333333 0.628992 O\n",
"nsites": 5,
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"elements": [
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"density": 10.667998776073048,
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"volume": 85.93209714381878,
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"formula_full": "Pu2 S1 O2",
"formula_reduced": "Pu2SO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.2105714,
"spacegroup": 164
},
{
"id": "jvasp-37535",
"created_at": "2022-09-04T14:38:11.099367Z",
"updated_at": "2022-09-04T14:38:11.099391Z",
"structure_string": "Th2 Cu4 Sn4\n1.0\n4.472121 -0.000000 0.000000\n0.000000 4.472121 -0.000000\n0.000000 -0.000000 10.609808\nTh Cu Sn\n2 4 4\ndirect\n0.500000 0.000000 0.240273 Th\n0.000000 0.500000 0.759727 Th\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.363686 Cu\n0.500000 0.000000 0.636314 Cu\n0.000000 0.500000 0.128187 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.871813 Sn\n",
"nsites": 10,
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"density": 9.336656280880986,
"density_atomic": 0.04712652142775254,
"volume": 212.19474081766316,
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"formula_full": "Th2 Cu4 Sn4",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6486659800000001,
"spacegroup": 129
},
{
"id": "jvasp-17379",
"created_at": "2022-09-04T14:38:28.858738Z",
"updated_at": "2022-09-04T14:38:28.858768Z",
"structure_string": "Yb1 Si2 Au2\n1.0\n4.087463 -0.000000 -1.603762\n-0.629254 4.038736 -1.603762\n-0.069306 -0.080940 5.834044\nYb Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.616608 0.616609 0.233216 Si\n0.383391 0.383392 0.766784 Si\n0.250000 0.750001 0.500000 Au\n0.749999 0.250000 0.500000 Au\n",
"nsites": 5,
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],
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"density_atomic": 0.052494378068651565,
"volume": 95.24829484523191,
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"formula_full": "Yb1 Si2 Au2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-16255",
"created_at": "2022-09-04T14:38:29.450021Z",
"updated_at": "2022-09-04T14:38:29.450046Z",
"structure_string": "Tm2 Al1 Si2\n1.0\n3.766376 0.000000 1.468681\n1.183873 4.766424 2.527706\n0.015692 0.028145 5.523460\nTm Al Si\n2 1 2\ndirect\n0.788278 0.711721 0.711722 Tm\n0.211721 0.288279 0.288279 Tm\n0.000000 0.000000 0.000000 Al\n0.500000 0.289953 0.710047 Si\n0.500000 0.710047 0.289953 Si\n",
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],
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"volume": 98.82909301526111,
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"formula_full": "Tm2 Al1 Si2",
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"spacegroup": 71
},
{
"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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"volume": 84.00504544852205,
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}