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{
"id": "jvasp-20603",
"created_at": "2022-09-04T14:38:14.545132Z",
"updated_at": "2022-09-04T14:38:14.545157Z",
"structure_string": "Dy1 Te1\n1.0\n3.761845 -0.000000 2.171902\n1.253949 3.546701 2.171902\n-0.000000 -0.000000 4.343804\nDy Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.499999 Te\n",
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"volume": 57.955638595683716,
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"formula_full": "Dy1 Te1",
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{
"id": "jvasp-25781",
"created_at": "2022-09-04T14:38:14.548804Z",
"updated_at": "2022-09-04T14:38:14.548821Z",
"structure_string": "Ba6 Lu2 Ir4 O18\n1.0\n2.944247 -5.099584 -0.000000\n2.944247 5.099584 -0.000000\n-0.000000 0.000000 14.537173\nBa Lu Ir O\n6 2 4 18\ndirect\n0.333334 0.666667 0.090890 Ba\n0.666667 0.333334 0.590890 Ba\n0.333334 0.666667 0.409110 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333334 0.909110 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333334 0.666667 0.837163 Ir\n0.666667 0.333334 0.162837 Ir\n0.666667 0.333334 0.337163 Ir\n0.333334 0.666667 0.662837 Ir\n0.507707 0.492294 0.250000 O\n0.652070 0.826036 0.584825 O\n0.826036 0.652070 0.415175 O\n0.173965 0.347931 0.584825 O\n0.015413 0.507706 0.750000 O\n0.173966 0.826035 0.915175 O\n0.492294 0.507707 0.750000 O\n0.347931 0.173965 0.084825 O\n0.652070 0.826036 0.915175 O\n0.173965 0.347931 0.915175 O\n0.492295 0.984588 0.750000 O\n0.347931 0.173965 0.415175 O\n0.984588 0.492295 0.250000 O\n0.826036 0.652070 0.084825 O\n0.826035 0.173966 0.084825 O\n0.826035 0.173966 0.415175 O\n0.173966 0.826035 0.584825 O\n0.507706 0.015413 0.250000 O\n",
"nsites": 30,
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"density": 8.485582820519486,
"density_atomic": 0.06872303156637727,
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"formula_full": "Ba6 Lu2 Ir4 O18",
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"spacegroup": 194
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{
"id": "jvasp-1756",
"created_at": "2022-09-04T14:38:14.558460Z",
"updated_at": "2022-09-04T14:38:14.558482Z",
"structure_string": "Hf1 Sn1 Pd1\n1.0\n3.886342 0.000000 2.243780\n1.295447 3.664078 2.243780\n0.000000 0.000000 4.487562\nHf Sn Pd\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 3,
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"density_atomic": 0.046946699625314274,
"volume": 63.90225562059235,
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"formula_full": "Hf1 Sn1 Pd1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-18005",
"created_at": "2022-09-04T14:38:14.561168Z",
"updated_at": "2022-09-04T14:38:14.561185Z",
"structure_string": "In2 Sb2\n1.0\n4.345758 0.160074 0.000000\n-0.159797 4.345768 0.000000\n-0.000000 -0.000000 6.152155\nIn Sb\n2 2\ndirect\n0.749999 0.749999 0.250000 In\n0.250001 0.250001 0.750001 In\n0.250000 0.250000 0.250000 Sb\n0.750000 0.749999 0.750001 Sb\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.753148189291107,
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"volume": 116.34485140458106,
"volume_molar": 17.516126796491772,
"formula_full": "In2 Sb2",
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"spacegroup": 225
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{
"id": "jvasp-17793",
"created_at": "2022-09-04T14:38:14.562675Z",
"updated_at": "2022-09-04T14:38:14.562703Z",
"structure_string": "Yb1 Mn2 Ge2\n1.0\n3.721688 0.000000 -1.304066\n-0.456940 3.693530 -1.304066\n0.047917 0.054211 6.099467\nYb Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.250000 0.750000 0.500000 Mn\n0.750001 0.250000 0.500000 Mn\n0.621678 0.621678 0.243355 Ge\n0.378323 0.378322 0.756645 Ge\n",
"nsites": 5,
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"volume": 84.37049189006059,
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"formula_full": "Yb1 Mn2 Ge2",
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{
"id": "jvasp-54757",
"created_at": "2022-09-04T14:38:14.565365Z",
"updated_at": "2022-09-04T14:38:14.565386Z",
"structure_string": "Ba2 H8 O12\n1.0\n5.425253 -0.214452 0.121401\n1.922151 5.424891 0.129660\n0.445585 0.679576 7.830157\nBa H O\n2 8 12\ndirect\n0.837667 0.178822 0.228658 Ba\n0.181237 0.799132 0.766286 Ba\n0.362789 0.268102 0.947126 H\n0.221040 0.584997 0.360218 H\n0.742591 0.719793 0.281978 H\n0.805865 0.566153 0.539902 H\n0.868103 0.360541 0.850092 H\n0.579422 0.450189 0.520918 H\n0.252422 0.331073 0.475995 H\n0.617518 0.689102 0.029834 H\n0.482500 0.586823 0.050385 O\n0.278590 0.497736 0.472293 O\n0.058808 0.319247 0.805415 O\n0.618710 -0.040711 0.672549 O\n0.907710 0.667842 0.212150 O\n0.254931 0.046680 0.440787 O\n0.204460 0.196263 0.961114 O\n0.785999 -0.123024 0.544818 O\n0.828098 0.802493 0.040604 O\n0.770807 0.410754 0.526187 O\n0.426881 0.971287 0.308962 O\n0.572378 0.401798 0.922689 O\n",
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"elements": [
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"H",
"O"
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"volume": 233.0548867808201,
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"formula_full": "Ba2 H8 O12",
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"formula_anonymous": "AB4C6",
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"spacegroup": 1
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{
"id": "jvasp-108035",
"created_at": "2022-09-04T14:38:14.570698Z",
"updated_at": "2022-09-04T14:38:14.570730Z",
"structure_string": "Co2 Mo2 P4\n1.0\n3.298061 -0.000000 0.000000\n-1.649029 2.856205 0.000000\n-0.000000 -0.000000 11.366086\nCo Mo P\n2 2 4\ndirect\n0.000000 0.000000 0.250000 Co\n0.000000 0.000000 0.750000 Co\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.333333 0.666666 0.140501 P\n0.666666 0.333333 0.859499 P\n0.666666 0.333333 0.640502 P\n0.333333 0.666666 0.359499 P\n",
"nsites": 8,
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{
"id": "jvasp-9255",
"created_at": "2022-09-04T14:38:14.572529Z",
"updated_at": "2022-09-04T14:38:14.572556Z",
"structure_string": "Ca4 Cu4 O8\n1.0\n-3.032787 -0.014005 0.014934\n1.477514 8.137891 -0.055392\n-0.039205 -0.764053 -8.541304\nCa Cu O\n4 4 8\ndirect\n0.710415 0.926899 0.335406 Ca\n0.293565 0.093187 0.692788 Ca\n0.846621 0.199435 0.060601 Ca\n0.157351 0.820646 0.967595 Ca\n0.619356 0.744846 0.625713 Cu\n0.025978 0.557379 0.198904 Cu\n0.977968 0.462699 0.829314 Cu\n0.384644 0.275248 0.402508 Cu\n0.838897 0.183750 0.507634 O\n0.552475 0.611719 0.793313 O\n0.451476 0.408361 0.234889 O\n0.165092 0.836350 0.520569 O\n0.739439 0.984918 0.854133 O\n0.596491 0.698495 0.151675 O\n0.264533 0.035159 0.174053 O\n0.407457 0.321582 0.876524 O\n",
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{
"id": "jvasp-58952",
"created_at": "2022-09-04T14:38:14.573145Z",
"updated_at": "2022-09-04T14:38:14.573169Z",
"structure_string": "Ta6 Te2 I14\n1.0\n3.827042 -6.628630 -0.000000\n3.827042 6.628630 0.000000\n0.000000 -0.000000 14.080255\nTa Te I\n6 2 14\ndirect\n0.130506 0.869494 0.750105 Ta\n0.261012 0.130506 0.250105 Ta\n0.869493 0.738987 0.250105 Ta\n0.130506 0.261012 0.750105 Ta\n0.738987 0.869493 0.750105 Ta\n0.869494 0.130506 0.250105 Ta\n0.000000 0.000000 0.900395 Te\n0.000000 0.000000 0.400395 Te\n0.830582 0.661164 0.618117 I\n0.169418 0.338835 0.118117 I\n0.661164 0.830582 0.118117 I\n0.830582 0.169418 0.618117 I\n0.666667 0.333333 0.144786 I\n0.333333 0.666667 0.644785 I\n0.996470 0.498234 0.859616 I\n0.003530 0.501765 0.359616 I\n0.498234 0.501765 0.359616 I\n0.338835 0.169418 0.618117 I\n0.501765 0.003530 0.859616 I\n0.498234 0.996470 0.359616 I\n0.501765 0.498234 0.859616 I\n0.169418 0.830582 0.118117 I\n",
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"volume": 714.377096518034,
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{
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"created_at": "2022-09-04T14:38:14.573672Z",
"updated_at": "2022-09-04T14:38:14.573693Z",
"structure_string": "V6 Pd2\n1.0\n4.803822 -0.000000 -0.000000\n-0.000000 4.803822 0.000000\n0.000000 0.000000 4.803822\nV Pd\n6 2\ndirect\n0.500000 0.250000 0.000000 V\n0.500000 0.750000 0.000000 V\n0.250000 0.000000 0.500000 V\n0.750000 0.000000 0.500000 V\n0.000000 0.500000 0.250000 V\n0.000000 0.500000 0.750000 V\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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},
{
"id": "jvasp-86850",
"created_at": "2022-09-04T14:38:14.576025Z",
"updated_at": "2022-09-04T14:38:14.576054Z",
"structure_string": "Nb2 I10\n1.0\n7.042367 -0.006060 -0.111866\n-3.427144 6.361039 -2.485712\n0.002752 0.016537 10.384988\nNb I\n2 10\ndirect\n0.107488 0.223484 0.223814 Nb\n0.892513 0.776516 0.776186 Nb\n0.871803 0.389133 0.149625 I\n0.750593 0.809085 0.046210 I\n0.317908 0.004138 0.250256 I\n0.682093 0.995863 0.749744 I\n0.249408 0.190915 0.953790 I\n0.128198 0.610868 0.850376 I\n0.462962 0.593795 0.337694 I\n0.924063 0.187845 0.443354 I\n0.537039 0.406206 0.662306 I\n0.075938 0.812155 0.556646 I\n",
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{
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"created_at": "2022-09-04T14:38:14.580491Z",
"updated_at": "2022-09-04T14:38:14.580518Z",
"structure_string": "Sc2 Si14 Ir6\n1.0\n6.686069 -0.004440 4.418430\n2.373889 6.250455 4.418430\n-0.006439 -0.004440 8.014112\nSc Si Ir\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750001 0.750000 Si\n0.934145 0.149963 0.327216 Si\n0.149963 0.327217 0.934145 Si\n0.327216 0.934146 0.149962 Si\n0.350037 0.565855 0.172783 Si\n0.565855 0.172784 0.350037 Si\n0.172783 0.350038 0.565854 Si\n0.649963 0.434146 0.827216 Si\n0.827216 0.649963 0.434145 Si\n0.672784 0.065855 0.850037 Si\n0.850037 0.672784 0.065854 Si\n0.065854 0.850038 0.672783 Si\n0.250000 0.250000 0.250000 Si\n0.434145 0.827217 0.649962 Si\n0.750000 0.427162 0.072838 Ir\n0.427162 0.072838 0.750000 Ir\n0.927162 0.250000 0.572838 Ir\n0.250000 0.572839 0.927161 Ir\n0.572838 0.927162 0.250000 Ir\n0.072838 0.750001 0.427161 Ir\n",
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}
]
}