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{
"id": "jvasp-21219",
"created_at": "2022-09-04T14:37:05.429077Z",
"updated_at": "2022-09-04T14:37:05.429105Z",
"structure_string": "Pr4 Sn4 O14\n1.0\n6.578420 -0.000000 3.798053\n2.192807 6.202194 3.798053\n-0.000000 -0.000000 7.596105\nPr Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.499999 Pr\n0.000000 0.500000 0.499999 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 -0.000000 Pr\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.083055 0.666945 0.083054 O\n0.666946 0.083054 0.666945 O\n0.666946 0.083054 0.083054 O\n0.625000 0.625000 0.624999 O\n0.916946 0.333054 0.333053 O\n0.333055 0.916945 0.333053 O\n0.333054 0.333054 0.916945 O\n0.916946 0.916945 0.333053 O\n0.916946 0.333054 0.916945 O\n0.083055 0.666945 0.666945 O\n0.333055 0.916945 0.916945 O\n0.375000 0.375000 0.374999 O\n0.666946 0.666945 0.083054 O\n0.083054 0.083054 0.666945 O\n",
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{
"id": "jvasp-110331",
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"structure_string": "Pr2 Sm2 O4\n1.0\n4.588308 0.002288 -4.094815\n-0.918886 4.495356 -4.094815\n-0.001867 -0.002288 6.149803\nPr Sm O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500001 Pr\n0.500000 0.500001 0.000001 Sm\n0.249999 0.750001 0.500000 Sm\n0.255323 0.255323 0.000001 O\n0.494676 0.994678 0.500001 O\n0.005322 0.505323 0.500000 O\n0.744677 0.744678 0.000002 O\n",
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"formula_full": "Pr2 Sm2 O4",
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{
"id": "jvasp-40486",
"created_at": "2022-09-04T14:38:06.655540Z",
"updated_at": "2022-09-04T14:38:06.655559Z",
"structure_string": "Pr1 Sm1 O2\n1.0\n3.531239 0.000000 -0.000000\n-1.765620 1.019381 5.910566\n1.765620 -3.058143 -0.000000\nPr Sm O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Sm\n0.260726 0.782180 0.260726 O\n0.739274 0.217820 0.739273 O\n",
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"spacegroup": 166
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{
"id": "jvasp-22967",
"created_at": "2022-09-04T14:37:33.009801Z",
"updated_at": "2022-09-04T14:37:33.009821Z",
"structure_string": "Pr8 Si4 Te4 O16\n1.0\n6.401977 0.000000 0.000000\n-0.000000 7.286612 0.000000\n0.000000 0.000000 11.329547\nPr Si Te O\n8 4 4 16\ndirect\n0.388774 0.750000 0.500000 Pr\n0.388774 0.750000 0.000000 Pr\n0.611227 0.250000 0.500000 Pr\n0.611227 0.250000 0.000000 Pr\n0.886548 0.538648 0.750000 Pr\n0.886548 0.961351 0.250000 Pr\n0.113452 0.038649 0.750000 Pr\n0.113452 0.461351 0.250000 Pr\n0.112797 0.250000 0.000000 Si\n0.887204 0.750000 0.000000 Si\n0.887204 0.750000 0.500000 Si\n0.112797 0.250000 0.500000 Si\n0.401152 0.426569 0.750000 Te\n0.401152 0.073431 0.250000 Te\n0.598848 0.926568 0.750000 Te\n0.598848 0.573431 0.250000 Te\n0.952051 0.230261 0.114832 O\n0.952051 0.269739 0.885168 O\n0.952051 0.269739 0.614832 O\n0.952051 0.230261 0.385168 O\n0.047949 0.730261 0.385168 O\n0.047949 0.730261 0.114832 O\n0.267411 0.422243 0.464194 O\n0.267411 0.077757 0.535806 O\n0.732589 0.577756 0.964194 O\n0.732589 0.577756 0.535806 O\n0.732589 0.922243 0.464194 O\n0.267411 0.077757 0.964194 O\n0.267411 0.422243 0.035806 O\n0.047949 0.769739 0.614832 O\n0.732589 0.922243 0.035806 O\n0.047949 0.769739 0.885168 O\n",
"nsites": 32,
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],
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"density_atomic": 0.06054770393976905,
"volume": 528.5088932824372,
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"formula_full": "Pr8 Si4 Te4 O16",
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{
"id": "jvasp-50343",
"created_at": "2022-09-04T14:35:46.062294Z",
"updated_at": "2022-09-04T14:35:46.062329Z",
"structure_string": "Pr2 Si2 O8\n1.0\n-3.623679 3.623679 3.242119\n3.623679 -3.623679 3.242119\n3.623679 3.623679 -3.242119\nPr Si O\n2 2 8\ndirect\n0.875000 0.125000 0.750000 Pr\n0.125000 0.875000 0.250000 Pr\n0.625000 0.375000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.785101 0.359200 0.074099 O\n0.289001 0.214900 0.074099 O\n0.640800 0.214900 0.425901 O\n0.785101 0.711000 0.425901 O\n0.214899 0.289001 0.574099 O\n0.711000 0.785101 0.925901 O\n0.359200 0.785101 0.574099 O\n0.214899 0.640800 0.925901 O\n",
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"density": 4.543906554607139,
"density_atomic": 0.0704681491816836,
"volume": 170.28970023125135,
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"formula_full": "Pr2 Si2 O8",
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"spacegroup": 141
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{
"id": "jvasp-95287",
"created_at": "2022-09-04T14:36:06.714381Z",
"updated_at": "2022-09-04T14:36:06.714410Z",
"structure_string": "Pr8 Se8 O4\n1.0\n7.393052 0.000000 0.000000\n0.000000 7.284763 -1.304019\n0.000000 0.023162 8.914921\nPr Se O\n8 8 4\ndirect\n0.647456 0.825573 0.575192 Pr\n0.352544 0.174426 0.424807 Pr\n0.852544 0.325573 0.575192 Pr\n0.553255 0.753004 0.141583 Pr\n0.053255 0.746996 0.858417 Pr\n0.446745 0.246996 0.858417 Pr\n0.946745 0.253004 0.141583 Pr\n0.147456 0.674426 0.424807 Pr\n0.871190 0.930876 0.319386 Se\n0.221733 0.528810 0.078172 Se\n0.721733 0.971189 0.921828 Se\n0.128809 0.069123 0.680614 Se\n0.628809 0.430877 0.319386 Se\n0.371190 0.569123 0.680614 Se\n0.278267 0.028810 0.078172 Se\n0.778266 0.471189 0.921828 Se\n0.414756 0.850250 0.385737 O\n0.085244 0.350250 0.385737 O\n0.585244 0.149749 0.614263 O\n0.914755 0.649749 0.614263 O\n",
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"volume": 480.35091407106734,
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"formula_full": "Pr8 Se8 O4",
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"spacegroup": 14
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{
"id": "jvasp-97772",
"created_at": "2022-09-04T14:36:20.088790Z",
"updated_at": "2022-09-04T14:36:20.088817Z",
"structure_string": "Pr8 Se8 O4\n1.0\n7.393712 0.000000 0.000000\n0.000000 7.292122 -1.310330\n0.000000 0.016567 8.921095\nPr Se O\n8 8 4\ndirect\n0.648334 0.826516 0.574755 Pr\n0.351666 0.173484 0.425246 Pr\n0.851666 0.326516 0.574755 Pr\n0.552966 0.752910 0.141887 Pr\n0.052967 0.747090 0.858113 Pr\n0.447033 0.247090 0.858114 Pr\n0.947033 0.252910 0.141887 Pr\n0.148334 0.673484 0.425246 Pr\n0.872445 0.929875 0.318906 Se\n0.221378 0.528873 0.078027 Se\n0.721378 0.971127 0.921974 Se\n0.127555 0.070125 0.681094 Se\n0.627555 0.429875 0.318906 Se\n0.372445 0.570125 0.681094 Se\n0.278622 0.028873 0.078027 Se\n0.778622 0.471128 0.921974 Se\n0.415055 0.850211 0.385863 O\n0.084945 0.350211 0.385863 O\n0.584945 0.149789 0.614138 O\n0.915055 0.649789 0.614138 O\n",
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"volume": 481.1489237457268,
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"formula_full": "Pr8 Se8 O4",
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},
{
"id": "jvasp-2379",
"created_at": "2022-09-04T14:36:56.247136Z",
"updated_at": "2022-09-04T14:36:56.247151Z",
"structure_string": "Pr2 Se1 O2\n1.0\n2.022978 -3.503900 0.000000\n2.022978 3.503900 0.000000\n0.000000 0.000000 7.110545\nPr Se O\n2 1 2\ndirect\n0.333333 0.666667 0.287415 Pr\n0.666667 0.333333 0.712584 Pr\n0.000000 0.000000 0.000000 Se\n0.666667 0.333333 0.373954 O\n0.333333 0.666667 0.626045 O\n",
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"formula_full": "Pr2 Se1 O2",
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{
"id": "jvasp-103683",
"created_at": "2022-09-04T14:36:42.636252Z",
"updated_at": "2022-09-04T14:36:42.636279Z",
"structure_string": "Sr1 Pr1 Sc1 O4\n1.0\n3.854074 0.013215 -5.746025\n-0.345984 3.838536 -5.746025\n-0.012036 -0.013215 6.918855\nSr Pr Sc O\n1 1 1 4\ndirect\n0.645891 0.645892 0.000001 Sr\n0.360964 0.360965 0.000000 Pr\n0.005661 0.005661 0.000000 Sc\n0.490451 0.990452 0.500000 O\n0.990450 0.490452 0.499999 O\n0.831239 0.831240 0.000001 O\n0.175344 0.175344 0.000000 O\n",
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"formula_full": "Sr1 Pr1 Sc1 O4",
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{
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"created_at": "2022-09-04T14:37:59.507674Z",
"updated_at": "2022-09-04T14:37:59.507710Z",
"structure_string": "Pr2 Zn2 Sb2 O2\n1.0\n4.214562 0.000000 0.000000\n0.000000 4.214562 0.000000\n0.000000 0.000000 9.598576\nPr Zn Sb O\n2 2 2 2\ndirect\n0.000000 0.500000 0.118965 Pr\n0.500000 0.000000 0.881036 Pr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.683498 Sb\n0.500000 0.000000 0.316502 Sb\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Pr6 Sb10 O24\n1.0\n9.091650 -0.000000 -3.214384\n-4.545825 7.873600 -3.214384\n0.000000 0.000000 9.643151\nPr Sb O\n6 10 24\ndirect\n0.500000 0.250000 0.750000 Pr\n0.500000 0.750000 0.250001 Pr\n0.250000 0.750000 0.500000 Pr\n0.750000 0.500000 0.250001 Pr\n0.250000 0.500000 0.750000 Pr\n0.750000 0.250000 0.500000 Pr\n0.277642 0.277642 0.000000 Sb\n0.722358 0.722358 0.000001 Sb\n0.000000 0.722358 0.722358 Sb\n0.000000 0.277642 0.277642 Sb\n0.722358 0.000000 0.722358 Sb\n0.508283 0.508282 0.508283 Sb\n0.491718 0.000000 0.000000 Sb\n0.000000 0.491718 0.000000 Sb\n-0.000000 -0.000000 0.491718 Sb\n0.277642 0.000000 0.277642 Sb\n0.486937 0.289493 0.000000 O\n0.289493 0.486937 0.000000 O\n0.000000 0.289493 0.486937 O\n0.000000 0.486937 0.289493 O\n0.196689 0.196689 0.724683 O\n0.486937 0.000000 0.289493 O\n0.472006 0.275317 0.472006 O\n0.275317 0.472006 0.472006 O\n0.000000 0.527994 0.803311 O\n0.527994 -0.000000 0.803311 O\n0.803311 0.000000 0.527994 O\n0.196689 0.724683 0.196689 O\n0.724683 0.196689 0.196689 O\n0.710507 0.197444 0.710507 O\n0.000000 0.803311 0.527994 O\n0.527994 0.803311 0.000001 O\n0.472006 0.472006 0.275318 O\n0.197444 0.710507 0.710507 O\n0.513063 0.513063 0.802556 O\n0.513063 0.802556 0.513063 O\n0.289493 -0.000000 0.486937 O\n0.802556 0.513063 0.513063 O\n0.803311 0.527994 0.000001 O\n0.710507 0.710507 0.197445 O\n",
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"volume": 690.2954700742513,
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"formula_full": "Pr6 Sb10 O24",
"formula_reduced": "Pr3Sb5O12",
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"spacegroup": 217
},
{
"id": "jvasp-58628",
"created_at": "2022-09-04T14:37:34.935948Z",
"updated_at": "2022-09-04T14:37:34.935983Z",
"structure_string": "Pr2 Sb4 O12\n1.0\n-0.000000 5.573347 -0.000093\n8.040984 -0.000001 -0.000001\n0.000000 -0.000067 -5.818873\nPr Sb O\n2 4 12\ndirect\n0.983119 0.500000 0.069311 Pr\n0.483119 0.000000 0.430685 Pr\n0.995288 0.748830 0.515330 Sb\n0.995288 0.251169 0.515330 Sb\n0.495284 0.248829 0.984659 Sb\n0.495284 0.751170 0.984659 Sb\n0.219263 0.784168 0.222915 O\n0.303467 0.199784 0.695156 O\n0.303467 0.800215 0.695156 O\n0.403162 0.500000 0.980191 O\n0.567190 0.000000 0.018722 O\n0.803483 0.300214 0.804830 O\n0.719279 0.284166 0.277107 O\n0.219263 0.215831 0.222915 O\n0.803483 0.699786 0.804830 O\n0.903158 0.000000 0.519810 O\n0.719279 0.715834 0.277107 O\n0.067202 0.500000 0.481270 O\n",
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"formula_full": "Pr2 Sb4 O12",
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"spacegroup": 31
}
]
}