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{
"id": "jvasp-16060",
"created_at": "2022-09-04T14:36:42.705316Z",
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{
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"structure_string": "Nd2 Se1 O2\n1.0\n2.004063 -3.471140 0.000000\n2.004063 3.471140 0.000000\n0.000000 0.000000 7.055047\nNd Se O\n2 1 2\ndirect\n0.666666 0.333332 0.712141 Nd\n0.333332 0.666666 0.287860 Nd\n0.000000 0.000000 0.000000 Se\n0.666666 0.333332 0.373975 O\n0.333332 0.666666 0.626026 O\n",
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{
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"structure_string": "Er1 Si2 Ni2\n1.0\n3.697408 -0.000000 -1.411032\n-0.538489 3.657986 -1.411032\n-0.013866 -0.016056 5.513447\nEr Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.626159 0.626159 0.252319 Si\n0.373840 0.373841 0.747682 Si\n0.750000 0.250000 0.500000 Ni\n0.249999 0.750000 0.500001 Ni\n",
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"elements": [
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"volume": 74.40220208433212,
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"formula_full": "Er1 Si2 Ni2",
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"spacegroup": 139
},
{
"id": "jvasp-57018",
"created_at": "2022-09-04T14:36:51.411588Z",
"updated_at": "2022-09-04T14:36:51.411620Z",
"structure_string": "Nd1 Ni2 Sb2\n1.0\n4.061625 -0.000000 -1.615829\n-0.642823 4.010433 -1.615829\n0.106295 0.124689 6.179847\nNd Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750001 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.363940 0.363940 0.727881 Sb\n0.636061 0.636059 0.272119 Sb\n",
"nsites": 5,
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"elements": [
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"density": 8.199650501001347,
"density_atomic": 0.04887614255136222,
"volume": 102.29939882726376,
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"formula_full": "Nd1 Ni2 Sb2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15320",
"created_at": "2022-09-04T14:36:42.373267Z",
"updated_at": "2022-09-04T14:36:42.373281Z",
"structure_string": "Ba1 As2 Ru2\n1.0\n3.995822 -0.000000 -1.284075\n-0.412644 3.974458 -1.284075\n-0.002213 -0.002455 6.852302\nBa As Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.648442 0.648441 0.296881 As\n0.351559 0.351558 0.703118 As\n0.250001 0.750000 0.499999 Ru\n0.750000 0.250000 0.499999 Ru\n",
"nsites": 5,
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"elements": [
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"density": 7.468155834754864,
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"volume": 108.797770261382,
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"formula_full": "Ba1 As2 Ru2",
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"spacegroup": 139
},
{
"id": "jvasp-15628",
"created_at": "2022-09-04T14:36:52.363598Z",
"updated_at": "2022-09-04T14:36:52.363622Z",
"structure_string": "Ho1 Si2 Ru2\n1.0\n3.886784 -0.000000 -1.553239\n-0.620707 3.836901 -1.553239\n-0.012140 -0.014261 5.609332\nHo Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.630725 0.630726 0.261453 Si\n0.369273 0.369274 0.738545 Si\n0.749999 0.250000 0.499999 Ru\n0.249999 0.750000 0.499999 Ru\n",
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"volume": 83.48092625862074,
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{
"id": "jvasp-52381",
"created_at": "2022-09-04T14:36:46.811328Z",
"updated_at": "2022-09-04T14:36:46.811340Z",
"structure_string": "Sn8 O4 F8\n1.0\n7.931978 0.000000 0.000000\n0.000000 7.931978 -0.000000\n0.000000 0.000000 5.604333\nSn O F\n8 4 8\ndirect\n0.227802 0.500000 0.185874 Sn\n0.000000 0.727802 0.685874 Sn\n0.000000 0.272198 0.685874 Sn\n0.772199 0.500000 0.185874 Sn\n0.727802 0.000000 0.314125 Sn\n0.500000 0.227802 0.814125 Sn\n0.500000 0.772199 0.814125 Sn\n0.272198 0.000000 0.314125 Sn\n0.500000 0.000000 0.107321 O\n0.500000 0.000000 0.607320 O\n0.000000 0.500000 0.892679 O\n0.000000 0.500000 0.392679 O\n0.199953 0.199953 0.000000 F\n0.199953 0.800047 0.000000 F\n0.800047 0.199953 0.000000 F\n0.800047 0.800047 0.000000 F\n0.699953 0.699953 0.500000 F\n0.699953 0.300047 0.500000 F\n0.300047 0.699953 0.500000 F\n0.300047 0.300047 0.500000 F\n",
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"elements": [
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"F"
],
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"density": 5.489538745855395,
"density_atomic": 0.05672089321117362,
"volume": 352.6037561774528,
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"formula_full": "Sn8 O4 F8",
"formula_reduced": "Sn2OF2",
"formula_anonymous": "AB2C2",
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"spacegroup": 137
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{
"id": "jvasp-15978",
"created_at": "2022-09-04T14:36:55.901366Z",
"updated_at": "2022-09-04T14:36:55.901398Z",
"structure_string": "Ca1 Ag2 Ge2\n1.0\n4.088348 0.000000 -1.505774\n-0.554590 4.050557 -1.505774\n-0.008949 -0.010257 6.278752\nCa Ag Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500001 Ag\n0.250000 0.750000 0.500001 Ag\n0.389188 0.389187 0.778376 Ge\n0.610813 0.610812 0.221625 Ge\n",
"nsites": 5,
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"elements": [
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"Ag",
"Ge"
],
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"density": 6.413388970057957,
"density_atomic": 0.04814618595979836,
"volume": 103.85038607575179,
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"formula_full": "Ca1 Ag2 Ge2",
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"spacegroup": 139
},
{
"id": "jvasp-15457",
"created_at": "2022-09-04T14:36:42.549301Z",
"updated_at": "2022-09-04T14:36:42.549317Z",
"structure_string": "Yb1 Mn2 Sb2\n1.0\n2.148814 -3.721856 -0.000000\n2.148814 3.721856 -0.000000\n-0.000000 0.000000 7.584448\nYb Mn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666666 0.333332 0.609445 Mn\n0.333332 0.666666 0.390555 Mn\n0.666666 0.333332 0.256739 Sb\n0.333332 0.666666 0.743261 Sb\n",
"nsites": 5,
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"elements": [
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"Mn",
"Sb"
],
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"density": 7.205803046935743,
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"volume": 121.3144028249415,
"volume_molar": 14.611448200542789,
"formula_full": "Yb1 Mn2 Sb2",
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"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-99886",
"created_at": "2022-09-04T14:36:52.313068Z",
"updated_at": "2022-09-04T14:36:52.313089Z",
"structure_string": "Rb1 P2 Rh2\n1.0\n3.785134 -0.015480 -6.312311\n-0.303341 3.772992 -6.312311\n0.014344 0.015480 7.360184\nRb P Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.344143 0.344143 -0.000000 P\n0.655856 0.655856 -0.000000 P\n0.749999 0.250000 0.499999 Rh\n0.249999 0.750000 0.499999 Rh\n",
"nsites": 5,
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"elements": [
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"formula_full": "Rb1 P2 Rh2",
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},
{
"id": "jvasp-15417",
"created_at": "2022-09-04T14:36:51.779351Z",
"updated_at": "2022-09-04T14:36:51.779372Z",
"structure_string": "Th1 Si2 Pt2\n1.0\n3.994630 -0.000000 -1.593082\n-0.635331 3.943783 -1.593082\n0.006375 0.007484 5.820764\nTh Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.620583 0.620583 0.241167 Si\n0.379416 0.379416 0.758832 Si\n0.749999 0.249999 0.500000 Pt\n0.249999 0.749999 0.500000 Pt\n",
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],
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"volume": 91.79530158200538,
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"formula_full": "Th1 Si2 Pt2",
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},
{
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"created_at": "2022-09-04T14:36:42.383335Z",
"updated_at": "2022-09-04T14:36:42.383368Z",
"structure_string": "Ba2 Ru1 N2\n1.0\n3.994779 0.000000 -1.209985\n-0.366345 3.978140 -1.209491\n-0.001665 -0.002763 7.193900\nBa Ru N\n2 1 2\ndirect\n0.860649 0.860648 0.221297 Ba\n0.139353 0.139353 0.778703 Ba\n0.500001 0.500000 0.500000 Ru\n0.361294 0.361294 0.222587 N\n0.638708 0.638707 0.777413 N\n",
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}
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