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{
"id": "jvasp-120416",
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"structure_string": "Na2 V6 F20\n1.0\n8.481838 0.027412 5.615670\n6.010838 5.996883 1.858188\n-0.008907 0.021517 7.473858\nNa V F\n2 6 20\ndirect\n0.005902 -0.005902 -0.005902 Na\n0.255902 0.244098 0.244098 Na\n0.506481 0.493519 0.493519 V\n0.756481 0.743519 0.743519 V\n0.258334 0.245001 0.741671 V\n0.754994 0.741671 0.245000 V\n0.508329 0.495006 0.991666 V\n0.005000 0.991665 0.495007 V\n0.601825 0.404784 0.193959 F\n0.630190 0.617506 0.369759 F\n0.382545 0.369759 0.617506 F\n0.661314 0.832004 0.042964 F\n0.632494 0.619810 0.867455 F\n0.463717 0.042965 0.832005 F\n0.799433 0.193959 0.404784 F\n0.880241 0.867454 0.619810 F\n0.056041 0.450567 0.648176 F\n0.210415 0.788999 0.197657 F\n0.052343 0.447070 0.039586 F\n0.461000 0.039586 0.447070 F\n0.417995 0.588687 0.786283 F\n0.802930 0.197658 0.789000 F\n0.122268 0.107721 0.377549 F\n0.392462 0.377549 0.107721 F\n0.872452 0.857538 0.127731 F\n0.142278 0.127732 0.857539 F\n0.845217 0.648175 0.450567 F\n0.207036 0.786282 0.588687 F\n",
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{
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{
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"structure_string": "Lu10 Sb2 Pd4\n1.0\n6.790613 -0.000000 -3.344818\n-1.647540 6.587719 -3.344818\n-0.024225 -0.031029 8.516343\nLu Sb Pd\n10 2 4\ndirect\n0.202517 0.011828 0.714345 Lu\n0.011829 0.511828 0.714345 Lu\n0.702517 0.202517 0.714345 Lu\n0.988171 0.488172 0.285654 Lu\n0.511829 0.702517 0.714345 Lu\n0.797483 0.988172 0.285654 Lu\n0.488172 0.297483 0.285655 Lu\n0.297483 0.797483 0.285655 Lu\n0.500000 0.500000 -0.000000 Lu\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.500000 Sb\n0.750000 0.750000 0.499999 Sb\n0.361042 0.861042 -0.000000 Pd\n0.138958 0.361042 -0.000000 Pd\n0.638958 0.138958 -0.000000 Pd\n0.861042 0.638958 -0.000001 Pd\n",
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{
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"structure_string": "Na4 Ni4 As4 O16\n1.0\n4.978145 0.000028 -0.000006\n-0.000096 8.841509 -2.874159\n0.000084 0.000051 8.622656\nNa Ni As O\n4 4 4 16\ndirect\n0.500001 0.139886 0.213265 Na\n0.000000 0.139886 0.713264 Na\n0.499998 0.860114 0.786736 Na\n-0.000002 0.860114 0.286735 Na\n0.499999 0.506797 0.335600 Ni\n0.000001 0.493203 0.164400 Ni\n-0.000001 0.506796 0.835600 Ni\n0.500000 0.493204 0.664401 Ni\n-0.000004 0.698929 0.566310 As\n0.499996 0.698928 0.066312 As\n0.000004 0.301072 0.433688 As\n0.500003 0.301071 0.933690 As\n0.825235 0.637646 0.711252 O\n0.325235 0.637645 0.211250 O\n0.174764 0.362355 0.288749 O\n0.674764 0.362354 0.788747 O\n0.160663 0.362366 0.624182 O\n0.660665 0.362366 0.124179 O\n0.335431 0.637640 0.550579 O\n0.000003 0.110572 0.370211 O\n0.664567 0.362360 0.449422 O\n0.164567 0.362360 0.949421 O\n0.999996 0.889429 0.629791 O\n0.499996 0.889428 0.129789 O\n0.339336 0.637633 0.875819 O\n0.500004 0.110571 0.870209 O\n0.835433 0.637641 0.050578 O\n0.839336 0.637635 0.375820 O\n",
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{
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"structure_string": "Ga2 I6 O18\n1.0\n4.569838 -7.915191 0.000000\n4.569838 7.915191 0.000000\n0.000000 0.000000 5.244519\nGa I O\n2 6 18\ndirect\n0.666667 0.333333 0.607792 Ga\n0.333333 0.666667 0.107792 Ga\n0.686487 0.023007 0.238448 I\n0.313513 0.976993 0.738448 I\n0.023007 0.336521 0.738448 I\n0.336521 0.313513 0.238448 I\n0.663479 0.686488 0.738448 I\n0.976993 0.663479 0.238448 I\n0.807065 0.282341 0.840852 O\n0.447720 0.571996 0.893875 O\n0.524724 0.807065 0.340852 O\n0.282341 0.475277 0.340852 O\n0.124276 0.552281 0.893875 O\n0.428005 0.875724 0.893875 O\n0.945929 0.779150 0.492485 O\n0.475276 0.192936 0.840852 O\n0.220850 0.166779 0.492485 O\n0.717659 0.524724 0.840852 O\n0.054072 0.220850 0.992485 O\n0.166779 0.945929 0.992485 O\n0.779150 0.833222 0.992485 O\n0.875724 0.447720 0.393875 O\n0.571995 0.124276 0.393875 O\n0.833222 0.054072 0.492485 O\n0.552281 0.428005 0.393875 O\n0.192936 0.717659 0.340852 O\n",
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{
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"structure_string": "Rb4 Mg2\n1.0\n0.000000 0.000000 5.637623\n6.573768 3.795364 0.000000\n-1.145374 9.574577 0.000000\nRb Mg\n4 2\ndirect\n0.500000 0.366678 0.051527 Rb\n0.000000 0.915128 0.051528 Rb\n0.000000 0.633323 0.615138 Rb\n0.500000 0.084871 0.615139 Rb\n0.000000 0.390950 0.333334 Mg\n0.500000 0.609051 0.333334 Mg\n",
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{
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"structure_string": "Cu6 B12 O24\n1.0\n5.348850 0.000000 1.855274\n2.674425 8.184911 0.927637\n-0.007785 0.000000 8.660588\nCu B O\n6 12 24\ndirect\n0.500000 -0.000000 -0.000000 Cu\n0.206874 0.168126 0.668126 Cu\n0.125000 0.668126 0.831875 Cu\n0.625000 0.331874 0.168126 Cu\n0.043126 0.831874 0.331874 Cu\n0.750000 0.500000 0.500000 Cu\n0.367728 0.832551 0.537686 B\n0.737964 0.167449 0.462315 B\n0.882272 0.962315 0.667449 B\n0.625937 0.749063 0.249063 B\n0.155413 0.332551 0.962315 B\n0.512035 0.037685 0.332551 B\n0.125000 0.249063 0.250937 B\n0.625000 0.750937 0.749063 B\n0.624063 0.250937 0.750937 B\n0.799720 0.462315 0.832551 B\n0.450280 0.667449 0.037685 B\n0.094587 0.537685 0.167449 B\n0.234485 0.386271 0.238417 O\n0.859173 0.613729 0.761583 O\n0.334878 0.089394 0.229754 O\n0.654027 0.910606 0.770246 O\n0.575728 0.770246 0.089394 O\n0.372659 0.002341 0.502341 O\n0.595973 0.729754 0.589394 O\n0.435367 0.229754 0.910606 O\n0.527097 0.238417 0.613729 O\n0.722903 0.886270 0.261583 O\n0.015515 0.261583 0.113729 O\n0.390827 0.738417 0.886271 O\n0.870755 0.113729 0.738417 O\n0.625000 0.165828 0.334172 O\n0.209173 0.665828 0.165828 O\n0.125000 0.834172 0.665828 O\n0.814633 0.589394 0.270246 O\n0.125000 0.502341 0.997660 O\n0.625000 0.497659 0.002341 O\n0.877341 0.997659 0.497659 O\n0.674272 0.410606 0.729754 O\n0.915122 0.270246 0.410606 O\n0.379245 0.761583 0.386271 O\n0.040828 0.334172 0.834172 O\n",
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{
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"structure_string": "Dy2 I6\n1.0\n10.480601 0.000000 0.000000\n-5.240301 9.076466 -0.000000\n-0.000000 -0.000000 3.986331\nDy I\n2 6\ndirect\n0.333332 0.666667 0.749999 Dy\n0.666666 0.333333 0.249998 Dy\n0.206417 0.412836 0.249998 I\n0.587164 0.793582 0.249998 I\n0.206417 0.793582 0.249998 I\n0.793582 0.587164 0.749999 I\n0.412837 0.206418 0.749999 I\n0.793583 0.206418 0.749999 I\n",
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{
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"created_at": "2022-09-04T14:38:45.090353Z",
"updated_at": "2022-09-04T14:38:45.090380Z",
"structure_string": "Rb2 V4 Fe2 Ag4 O16\n1.0\n4.702581 -0.000173 2.715123\n0.000509 14.848971 0.000209\n-0.000038 -0.000066 5.430104\nRb V Fe Ag O\n2 4 2 4 16\ndirect\n-0.000008 0.002044 0.000001 Rb\n-0.000000 0.497956 -0.000000 Rb\n0.666656 0.141578 0.666669 V\n0.666663 0.632958 0.666666 V\n0.333334 0.358423 0.333331 V\n0.333328 0.867041 0.333333 V\n-0.000004 0.750000 0.000000 Fe\n0.999995 0.250000 -0.000000 Fe\n0.666664 0.871030 0.666666 Ag\n0.666668 0.365442 0.666672 Ag\n0.333328 0.628970 0.333333 Ag\n0.333322 0.134558 0.333328 Ag\n0.742396 0.670453 0.928644 O\n0.756876 0.177219 0.922899 O\n0.328951 0.670452 0.742400 O\n0.320203 0.177217 0.756876 O\n0.071348 0.829546 0.671046 O\n0.077095 0.322782 0.679782 O\n0.257595 0.829547 0.071355 O\n0.333326 0.980803 0.333337 O\n0.671041 0.829547 0.257600 O\n0.679787 0.322783 0.243124 O\n0.666665 0.519197 0.666663 O\n0.666657 0.028259 0.666672 O\n0.922895 0.177218 0.320218 O\n0.333334 0.471742 0.333327 O\n0.243114 0.322781 0.077101 O\n0.928644 0.670454 0.328953 O\n",
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{
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"updated_at": "2022-09-04T14:36:49.164133Z",
"structure_string": "Rb2 Sc1 Tl1 Br6\n1.0\n7.035510 -0.000000 4.061953\n2.345170 6.633142 4.061953\n-0.000000 -0.000000 8.123907\nRb Sc Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.770176 0.229824 0.229824 Br\n0.229824 0.229824 0.770176 Br\n0.229824 0.770176 0.770176 Br\n0.229824 0.770176 0.229824 Br\n0.770176 0.229824 0.770176 Br\n0.770176 0.770176 0.229823 Br\n",
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{
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"created_at": "2022-09-04T14:37:19.392576Z",
"updated_at": "2022-09-04T14:37:19.392644Z",
"structure_string": "Be12 Si6 O24\n1.0\n7.386635 0.001189 -2.399388\n-3.302516 6.607251 -2.399388\n0.000735 0.001189 7.766559\nBe Si O\n12 6 24\ndirect\n0.127330 0.897993 0.721512 Be\n0.794228 0.568751 0.390139 Be\n0.568751 0.390140 0.794228 Be\n0.390139 0.794228 0.568751 Be\n0.431249 0.609860 0.205772 Be\n0.609860 0.205772 0.431249 Be\n0.205772 0.431249 0.609860 Be\n0.102006 0.278487 0.872669 Be\n0.872670 0.102007 0.278487 Be\n0.721513 0.127331 0.897993 Be\n0.897993 0.721513 0.127330 Be\n0.278487 0.872669 0.102006 Be\n0.461641 0.233994 0.054570 Si\n0.538358 0.766006 0.945430 Si\n0.054569 0.461641 0.233994 Si\n0.233994 0.054570 0.461641 Si\n0.766005 0.945430 0.538358 Si\n0.945430 0.538359 0.766006 Si\n0.959541 0.662440 0.628684 O\n0.706340 0.375468 0.671113 O\n0.671113 0.706341 0.375467 O\n0.375467 0.671113 0.706340 O\n0.293659 0.624532 0.328887 O\n0.294448 0.996400 0.962486 O\n0.996400 0.962486 0.294449 O\n0.962486 0.294450 0.996400 O\n0.705551 0.003600 0.037514 O\n0.003600 0.037514 0.705551 O\n0.037513 0.705550 0.003600 O\n0.583679 0.250537 0.916037 O\n0.250536 0.916037 0.583679 O\n0.916038 0.583679 0.250536 O\n0.416321 0.749463 0.083962 O\n0.749464 0.083963 0.416321 O\n0.083962 0.416321 0.749463 O\n0.337561 0.371316 0.040459 O\n0.371316 0.040459 0.337561 O\n0.040459 0.337561 0.371315 O\n0.328887 0.293660 0.624532 O\n0.628684 0.959541 0.662439 O\n0.624532 0.328887 0.293659 O\n0.662439 0.628685 0.959541 O\n",
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{
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"structure_string": "Rb1 Au1 S1\n1.0\n6.801651 0.000000 0.000000\n0.000000 6.801651 -0.000000\n0.000000 0.000000 8.194801\nRb Au S\n1 1 1\ndirect\n0.000000 0.000000 0.658713 Rb\n0.000000 0.000000 0.280014 Au\n0.000000 0.000000 0.009790 S\n",
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"chemical_system": "Au-Rb-S",
"density": 1.3775322529430343,
"density_atomic": 0.007913236669988064,
"volume": 379.11162336113034,
"volume_molar": 76.10211865442771,
"formula_full": "Rb1 Au1 S1",
"formula_reduced": "RbAuS",
"formula_anonymous": "ABC",
"energy_above_hull": null,
"spacegroup": 99
}
]
}