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{
"id": "jvasp-66639",
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"updated_at": "2022-09-04T14:35:41.348684Z",
"structure_string": "Ba4 Sc1 Fe1\n1.0\n0.000000 4.970179 4.970179\n4.970179 -0.000000 4.970179\n4.970179 4.970179 -0.000000\nBa Sc Fe\n4 1 1\ndirect\n0.127353 0.624216 0.624216 Ba\n0.624216 0.624216 0.624216 Ba\n0.624216 0.127353 0.624216 Ba\n0.624216 0.624216 0.127353 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Fe\n",
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{
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"structure_string": "Ti2 Fe2 H2\n1.0\n-2.899664 0.000000 0.000000\n0.000000 -0.000000 -4.265001\n0.000000 -4.552356 -0.000000\nTi Fe H\n2 2 2\ndirect\n0.499999 0.750000 0.253422 Ti\n0.499999 0.250000 0.746579 Ti\n0.000000 0.750000 0.696501 Fe\n0.000000 0.250000 0.303500 Fe\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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{
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"structure_string": "Mn1 Be2 Zn1\n1.0\n2.697038 0.000000 0.000000\n0.000000 2.697038 -0.000000\n0.000000 0.000000 5.751844\nMn Be Zn\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.769439 Be\n0.000000 0.000000 0.230561 Be\n0.500000 0.500000 0.500000 Zn\n",
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{
"id": "jvasp-75612",
"created_at": "2022-09-04T14:35:41.340566Z",
"updated_at": "2022-09-04T14:35:41.340595Z",
"structure_string": "Cd1 As1 Ru1\n1.0\n-0.000000 3.141127 3.141127\n3.141127 0.000000 3.141127\n3.141127 3.141127 -0.000000\nCd As Ru\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Cd\n0.500001 0.500001 0.500001 As\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.04839881979011712,
"volume": 61.984982547293235,
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"formula_full": "Cd1 As1 Ru1",
"formula_reduced": "CdAsRu",
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"spacegroup": 216
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{
"id": "jvasp-90245",
"created_at": "2022-09-04T14:35:41.340058Z",
"updated_at": "2022-09-04T14:35:41.340071Z",
"structure_string": "K2 Pt1 O6\n1.0\n4.731912 -0.465316 1.159991\n0.797837 4.687319 1.159991\n-0.609445 -0.465316 4.833751\nK Pt O\n2 1 6\ndirect\n0.649764 0.649764 0.649765 K\n0.350235 0.350235 0.350235 K\n0.000000 0.000000 0.000000 Pt\n0.919490 0.097843 0.594024 O\n0.594024 0.919490 0.097845 O\n0.097844 0.594023 0.919490 O\n0.080510 0.902155 0.405976 O\n0.405975 0.080509 0.902155 O\n0.902155 0.405975 0.080510 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.342703633979021,
"density_atomic": 0.07841555797007017,
"volume": 114.77314238374915,
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"formula_full": "K2 Pt1 O6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 148
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{
"id": "jvasp-92980",
"created_at": "2022-09-04T14:35:41.337984Z",
"updated_at": "2022-09-04T14:35:41.338003Z",
"structure_string": "Co1 Cu2 Si1 S4\n1.0\n5.200754 0.000000 0.000000\n0.000000 5.200754 0.000000\n-2.600377 -2.600377 5.244194\nCo Cu Si S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.749999 0.249999 0.500000 Cu\n0.249999 0.749999 0.500000 Cu\n0.500000 0.500000 -0.000000 Si\n0.861191 0.861191 0.239251 S\n0.378059 0.378059 0.239251 S\n0.138807 0.621939 0.760748 S\n0.621939 0.138807 0.760748 S\n",
"nsites": 8,
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"formula_full": "Co1 Cu2 Si1 S4",
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"spacegroup": 121
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{
"id": "jvasp-97695",
"created_at": "2022-09-04T14:35:41.336159Z",
"updated_at": "2022-09-04T14:35:41.336189Z",
"structure_string": "Na16 Ga8 S20\n1.0\n6.119590 0.000000 0.000000\n0.000000 7.973350 -0.171673\n0.000000 0.130092 19.845091\nNa Ga S\n16 8 20\ndirect\n0.743278 0.923083 0.956460 Na\n0.996037 0.114220 0.199732 Na\n0.496037 0.885780 0.300268 Na\n0.003963 0.885780 0.800268 Na\n0.503963 0.114220 0.699732 Na\n0.026223 0.656567 0.215701 Na\n0.973777 0.343432 0.784299 Na\n0.473777 0.656567 0.715701 Na\n0.526223 0.343432 0.284299 Na\n0.540068 0.404060 0.102953 Na\n0.959932 0.404060 0.602953 Na\n0.459932 0.595939 0.897047 Na\n0.756722 0.923083 0.456460 Na\n0.256722 0.076917 0.043541 Na\n0.243278 0.076917 0.543541 Na\n0.040068 0.595940 0.397047 Na\n0.913073 0.344879 0.963735 Ga\n0.933470 0.835057 0.635094 Ga\n0.566530 0.835057 0.135094 Ga\n0.066530 0.164943 0.364906 Ga\n0.413073 0.655121 0.536265 Ga\n0.086927 0.655121 0.036265 Ga\n0.586927 0.344879 0.463735 Ga\n0.433470 0.164943 0.864906 Ga\n0.488570 0.370401 0.791576 S\n0.522745 0.611834 0.424048 S\n0.977255 0.611833 0.924048 S\n0.477255 0.388166 0.575952 S\n0.011430 0.370401 0.291576 S\n0.511430 0.629599 0.208425 S\n0.975695 0.905756 0.326255 S\n0.475695 0.094243 0.173745 S\n0.022745 0.388166 0.075952 S\n0.024305 0.094243 0.673745 S\n0.940609 0.258846 0.470975 S\n0.440609 0.741154 0.029025 S\n0.059391 0.741154 0.529025 S\n0.559391 0.258846 0.970975 S\n0.931325 0.869093 0.097507 S\n0.431325 0.130907 0.402493 S\n0.068676 0.130907 0.902493 S\n0.568676 0.869093 0.597507 S\n0.524305 0.905756 0.826255 S\n0.988570 0.629599 0.708425 S\n",
"nsites": 44,
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],
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"density": 2.686695601046245,
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"volume": 968.4507561879083,
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"formula_full": "Na16 Ga8 S20",
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"formula_anonymous": "A2B4C5",
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"spacegroup": 14
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{
"id": "jvasp-67529",
"created_at": "2022-09-04T14:35:41.332952Z",
"updated_at": "2022-09-04T14:35:41.332961Z",
"structure_string": "Be2 Te1 Pb1\n1.0\n3.452819 0.000000 0.000000\n0.000000 3.452819 0.000000\n0.000000 0.000000 7.365148\nBe Te Pb\n2 1 1\ndirect\n0.000000 0.000000 0.029444 Be\n0.500000 0.500000 0.191893 Be\n0.500000 0.500000 0.874374 Te\n0.000000 0.000000 0.404288 Pb\n",
"nsites": 4,
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"Pb"
],
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"density": 6.672346030674837,
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"volume": 87.80699282933368,
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"formula_full": "Be2 Te1 Pb1",
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},
{
"id": "jvasp-105667",
"created_at": "2022-09-04T14:35:41.330637Z",
"updated_at": "2022-09-04T14:35:41.330656Z",
"structure_string": "Rb2 Y1 Ag1 Br6\n1.0\n6.823934 0.000000 3.939800\n2.274644 6.433666 3.939800\n-0.000000 -0.000000 7.879600\nRb Y Ag Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.748186 0.251814 0.251814 Br\n0.251813 0.251814 0.748187 Br\n0.251813 0.748187 0.748187 Br\n0.251813 0.748187 0.251814 Br\n0.748186 0.251814 0.748187 Br\n0.748185 0.748187 0.251814 Br\n",
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"density": 4.066338518623428,
"density_atomic": 0.028906965206048317,
"volume": 345.93738667204195,
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{
"id": "jvasp-88788",
"created_at": "2022-09-04T14:35:41.330358Z",
"updated_at": "2022-09-04T14:35:41.330389Z",
"structure_string": "Rb2 Sb2 O4\n1.0\n5.308077 0.027710 -2.081267\n-2.597718 5.276867 -0.524202\n-0.049924 0.066993 5.904343\nRb Sb O\n2 2 4\ndirect\n0.250000 0.638333 0.361667 Rb\n0.750001 0.361667 0.638333 Rb\n0.750000 0.906091 0.093910 Sb\n0.250001 0.093909 0.906090 Sb\n0.209888 0.125135 0.227957 O\n0.290112 0.772043 0.874864 O\n0.709889 0.227957 0.125135 O\n0.790113 0.874865 0.772043 O\n",
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"volume": 165.80679531066227,
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"formula_full": "Rb2 Sb2 O4",
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"spacegroup": 15
},
{
"id": "jvasp-65406",
"created_at": "2022-09-04T14:35:41.329194Z",
"updated_at": "2022-09-04T14:35:41.329221Z",
"structure_string": "Ba1 Mg1 Ir2\n1.0\n3.330391 0.000000 -0.000000\n0.000000 3.330391 -0.000000\n-0.000000 -0.000000 7.450481\nBa Mg Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.814278 Ir\n0.000000 0.000000 0.185722 Ir\n",
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{
"id": "jvasp-97879",
"created_at": "2022-09-04T14:35:41.327949Z",
"updated_at": "2022-09-04T14:35:41.327979Z",
"structure_string": "Rb2 Na10 Be16 O22\n1.0\n6.457864 0.031670 0.077671\n3.154905 7.962608 4.104760\n-0.020299 0.046367 10.612109\nRb Na Be O\n2 10 16 22\ndirect\n0.751682 0.235332 0.061678 Rb\n0.248318 0.764668 0.938322 Rb\n0.749096 0.945441 0.973555 Na\n0.127773 0.860002 0.627967 Na\n0.741185 0.732834 0.539901 Na\n0.247729 0.553555 0.517846 Na\n0.909685 0.636830 0.857428 Na\n0.258815 0.267167 0.460099 Na\n0.090315 0.363171 0.142572 Na\n0.752270 0.446446 0.482153 Na\n0.872227 0.139999 0.372033 Na\n0.250903 0.054560 0.026445 Na\n0.505613 0.592378 0.746558 Be\n0.276360 0.386975 0.851882 Be\n0.039950 0.656231 0.215630 Be\n0.960050 0.343770 0.784370 Be\n0.093910 0.155204 0.701707 Be\n0.333023 0.718859 0.240433 Be\n0.218060 0.890409 0.355782 Be\n0.666976 0.281141 0.759567 Be\n0.614837 0.785037 0.272424 Be\n0.385163 0.214963 0.727575 Be\n0.781940 0.109591 0.644218 Be\n0.723640 0.613026 0.148118 Be\n0.446824 0.087830 0.275632 Be\n0.553176 0.912171 0.724368 Be\n0.906090 0.844797 0.298293 Be\n0.494387 0.407623 0.253442 Be\n0.516017 0.769336 0.137752 O\n0.564323 0.265636 0.623289 O\n0.711896 0.435693 0.208433 O\n0.694803 0.459509 0.720229 O\n0.305197 0.540491 0.279771 O\n0.930216 0.151887 0.823339 O\n0.785513 0.927336 0.716091 O\n0.068301 0.355392 0.914693 O\n0.288104 0.564308 0.791567 O\n0.931699 0.644609 0.085307 O\n0.638225 0.960853 0.243970 O\n0.530425 0.758686 0.718461 O\n0.877025 0.657368 0.335883 O\n0.122975 0.342633 0.664117 O\n0.361775 0.039148 0.756030 O\n0.018008 0.851303 0.428592 O\n0.469575 0.241315 0.281539 O\n0.069783 0.848113 0.176661 O\n0.483983 0.230665 0.862248 O\n0.435677 0.734364 0.376711 O\n0.214486 0.072665 0.283909 O\n0.981992 0.148698 0.571408 O\n",
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],
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"density_atomic": 0.09200956116164583,
"volume": 543.4217853963909,
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"formula_full": "Rb2 Na10 Be16 O22",
"formula_reduced": "RbNa5Be8O11",
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"spacegroup": 2
}
]
}