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{
"id": "mp-17756",
"created_at": "2022-09-04T14:47:12.085475Z",
"structure_string": "Rb3 Ag6 Sb3 S12\n1.0\n3.373879 -5.843729 0.000000\n3.373879 5.843729 0.000000\n0.000000 0.000000 16.957564\nRb Ag Sb S\n3 6 3 12\ndirect\n0.000000 0.559192 0.833333 Rb\n0.559192 0.000000 0.166667 Rb\n0.440808 0.440808 0.500000 Rb\n0.907086 0.593812 0.072314 Ag\n0.686726 0.092914 0.405648 Ag\n0.406188 0.313274 0.738981 Ag\n0.092914 0.686726 0.594352 Ag\n0.593812 0.907086 0.927686 Ag\n0.313274 0.406188 0.261019 Ag\n0.721072 0.000000 0.666667 Sb\n0.000000 0.721072 0.333333 Sb\n0.278928 0.278928 0.000000 Sb\n0.668984 0.763535 0.327584 S\n0.236465 0.905449 0.994251 S\n0.094551 0.331016 0.660917 S\n0.905449 0.236465 0.005749 S\n0.331016 0.094551 0.339083 S\n0.763535 0.668984 0.672416 S\n0.973014 0.499538 0.446691 S\n0.499538 0.973014 0.553309 S\n0.526524 0.026986 0.780024 S\n0.473476 0.500462 0.886643 S\n0.026986 0.526524 0.219976 S\n0.500462 0.473476 0.113357 S\n",
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{
"id": "mp-557540",
"created_at": "2022-09-04T14:39:27.199582Z",
"structure_string": "Rb8 Ag4 Sb4 S16\n1.0\n10.992473 0.000000 0.000000\n0.000000 8.381543 0.000000\n0.000000 8.109465 10.633179\nRb Ag Sb S\n8 4 4 16\ndirect\n0.991999 0.112505 0.262592 Rb\n0.728828 0.629873 0.010595 Rb\n0.771172 0.629873 0.510595 Rb\n0.508001 0.112505 0.762592 Rb\n0.228828 0.370127 0.489405 Rb\n0.271172 0.370127 0.989405 Rb\n0.008001 0.887495 0.737408 Rb\n0.491999 0.887495 0.237408 Rb\n0.032370 0.349497 0.779823 Ag\n0.967630 0.650503 0.220177 Ag\n0.467630 0.349497 0.279823 Ag\n0.532370 0.650503 0.720177 Ag\n0.723978 0.184218 0.459821 Sb\n0.276022 0.815782 0.540179 Sb\n0.776022 0.184218 0.959821 Sb\n0.223978 0.815782 0.040179 Sb\n0.724794 0.859977 0.656564 S\n0.922136 0.320662 0.437691 S\n0.577864 0.320662 0.937691 S\n0.431541 0.610665 0.550963 S\n0.275206 0.140023 0.343436 S\n0.568459 0.389335 0.449037 S\n0.683323 0.167653 0.292404 S\n0.422136 0.679338 0.062309 S\n0.068459 0.610665 0.050963 S\n0.775206 0.859977 0.156564 S\n0.224794 0.140023 0.843436 S\n0.183323 0.832347 0.207596 S\n0.077864 0.679338 0.562309 S\n0.816677 0.167653 0.792404 S\n0.316677 0.832347 0.707596 S\n0.931541 0.389335 0.949037 S\n",
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"elements": [
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],
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"density": 3.5853996477524968,
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"volume": 979.6760925084837,
"volume_molar": 18.43671040091522,
"formula_full": "Rb8 Ag4 Sb4 S16",
"formula_reduced": "Rb2AgSbS4",
"formula_anonymous": "ABC2D4",
"energy": -130.34460225,
"energy_per_atom": -4.0732688203125,
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"band_gap": 1.6372,
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"total_magnetization": 3.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.325000Z",
"spacegroup": 14
},
{
"id": "mp-571164",
"created_at": "2022-09-04T14:41:36.540778Z",
"structure_string": "Rb6 Ag2 Sn6 Se16\n1.0\n8.615379 0.000000 0.000000\n0.000000 8.615379 0.000000\n0.000000 0.000000 13.738039\nRb Ag Sn Se\n6 2 6 16\ndirect\n0.000000 0.000000 0.222178 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.777822 Rb\n0.500000 0.500000 0.222178 Rb\n0.500000 0.500000 0.777822 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.500000 0.741703 Sn\n0.500000 0.000000 0.258297 Sn\n0.500000 0.000000 0.741703 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.258297 Sn\n0.000000 0.500000 0.000000 Sn\n0.828734 0.328734 0.360743 Se\n0.841169 0.658831 0.124400 Se\n0.158831 0.658831 0.875600 Se\n0.158831 0.341169 0.124400 Se\n0.658831 0.158831 0.124400 Se\n0.671266 0.171266 0.639257 Se\n0.328734 0.828734 0.639257 Se\n0.828734 0.671266 0.639257 Se\n0.171266 0.671266 0.360743 Se\n0.841169 0.341169 0.875600 Se\n0.341169 0.841169 0.124400 Se\n0.658831 0.841169 0.875600 Se\n0.328734 0.171266 0.360743 Se\n0.671266 0.828734 0.360743 Se\n0.341169 0.158831 0.875600 Se\n0.171266 0.328734 0.639257 Se\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Ag",
"Sn",
"Se"
],
"chemical_system": "Ag-Rb-Se-Sn",
"density": 4.403606217891068,
"density_atomic": 0.029420343237696257,
"volume": 1019.7025832642574,
"volume_molar": 20.469308299176596,
"formula_full": "Rb6 Ag2 Sn6 Se16",
"formula_reduced": "Rb3AgSn3Se8",
"formula_anonymous": "AB3C3D8",
"energy": -119.09708361,
"energy_per_atom": -3.969902787,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:26.097000Z",
"spacegroup": 125
},
{
"id": "mp-1209320",
"created_at": "2022-09-04T14:44:17.285008Z",
"structure_string": "Rb4 Ag4 Te4 S12\n1.0\n11.006992 0.000000 0.000000\n0.000000 7.762950 0.000000\n0.000000 2.422947 8.406944\nRb Ag Te S\n4 4 4 12\ndirect\n0.240220 0.474643 0.884321 Rb\n0.759780 0.525357 0.115679 Rb\n0.740220 0.525357 0.615679 Rb\n0.259780 0.474643 0.384321 Rb\n0.249940 0.919047 0.519886 Ag\n0.750060 0.080953 0.480114 Ag\n0.749940 0.080953 0.980114 Ag\n0.250060 0.919047 0.019886 Ag\n0.501750 0.919771 0.771564 Te\n0.498250 0.080229 0.228436 Te\n0.001750 0.080229 0.728436 Te\n0.998250 0.919771 0.271564 Te\n0.052162 0.740670 0.530474 S\n0.947838 0.259330 0.469526 S\n0.552162 0.259330 0.969526 S\n0.447838 0.740670 0.030474 S\n0.719005 0.874122 0.780586 S\n0.280995 0.125878 0.219414 S\n0.219005 0.125878 0.719414 S\n0.780995 0.874122 0.280586 S\n0.446002 0.735905 0.603348 S\n0.553998 0.264095 0.396652 S\n0.946002 0.264095 0.896652 S\n0.053998 0.735905 0.103348 S\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ag-Rb-S-Te",
"density": 3.856985099540199,
"density_atomic": 0.033410090144363115,
"volume": 718.3458618727861,
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"formula_full": "Rb4 Ag4 Te4 S12",
"formula_reduced": "RbAgTeS3",
"formula_anonymous": "ABCD3",
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"total_magnetization": 8.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.590000Z",
"spacegroup": 14
},
{
"id": "mp-1111736",
"created_at": "2022-09-04T14:41:55.758702Z",
"structure_string": "Rb2 Al1 Ag1 Br6\n1.0\n0.000000 5.415057 5.415057\n5.415057 0.000000 5.415057\n5.415057 5.415057 0.000000\nRb Al Ag 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 Al\n0.500000 0.500000 0.500000 Ag\n0.765221 0.234779 0.234779 Br\n0.234779 0.234779 0.765221 Br\n0.234779 0.765221 0.765221 Br\n0.234779 0.765221 0.234779 Br\n0.765221 0.234779 0.765221 Br\n0.765221 0.765221 0.234779 Br\n",
"nsites": 10,
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"elements": [
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"Al",
"Ag",
"Br"
],
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"density": 4.105777973553455,
"density_atomic": 0.03148914777131396,
"volume": 317.5697250565104,
"volume_molar": 19.124495854048046,
"formula_full": "Rb2 Al1 Ag1 Br6",
"formula_reduced": "Rb2AlAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.63066897,
"energy_per_atom": -3.3630668970000004,
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"updated_at": "2021-11-28T01:35:39.972000Z",
"spacegroup": 225
},
{
"id": "mp-1111472",
"created_at": "2022-09-04T14:45:11.254902Z",
"structure_string": "Rb2 Al1 Ag1 Cl6\n1.0\n0.000000 5.118689 5.118689\n5.118689 0.000000 5.118689\n5.118689 5.118689 0.000000\nRb Al Ag Cl\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 Al\n0.500000 0.500000 0.500000 Ag\n0.769635 0.230365 0.230365 Cl\n0.230365 0.230365 0.769635 Cl\n0.230365 0.769635 0.769635 Cl\n0.230365 0.769635 0.230365 Cl\n0.769635 0.230365 0.769635 Cl\n0.769635 0.769635 0.230365 Cl\n",
"nsites": 10,
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"elements": [
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"Ag",
"Cl"
],
"chemical_system": "Ag-Al-Cl-Rb",
"density": 3.2099216215664463,
"density_atomic": 0.03728153398686879,
"volume": 268.22930632420264,
"volume_molar": 16.153146386415063,
"formula_full": "Rb2 Al1 Ag1 Cl6",
"formula_reduced": "Rb2AlAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -38.24767699,
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"updated_at": "2021-11-28T01:36:48.591000Z",
"spacegroup": 225
},
{
"id": "mp-1110614",
"created_at": "2022-09-04T14:41:07.649169Z",
"structure_string": "Rb2 Al1 Ag1 F6\n1.0\n0.000000 4.326119 4.326119\n4.326119 0.000000 4.326119\n4.326119 4.326119 0.000000\nRb Al Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.213042 0.213042 0.786958 F\n0.213042 0.786958 0.786958 F\n0.786958 0.786958 0.213042 F\n0.213042 0.786958 0.213042 F\n0.786958 0.213042 0.786958 F\n0.786958 0.213042 0.213042 F\n",
"nsites": 10,
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"elements": [
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],
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"volume_molar": 9.75160907163875,
"formula_full": "Rb2 Al1 Ag1 F6",
"formula_reduced": "Rb2AlAgF6",
"formula_anonymous": "ABC2D6",
"energy": -50.554400990000005,
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"spacegroup": 225
},
{
"id": "mp-1209335",
"created_at": "2022-09-04T14:40:22.073733Z",
"structure_string": "Rb4 Al4 Ag4 F24\n1.0\n7.163941 0.000000 0.000000\n0.000000 7.335160 0.000000\n0.000000 0.000000 10.477388\nRb Al Ag F\n4 4 4 24\ndirect\n0.017926 0.250000 0.635954 Rb\n0.982074 0.750000 0.364046 Rb\n0.482074 0.750000 0.135954 Rb\n0.517926 0.250000 0.864046 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.215569 0.250000 0.253565 Ag\n0.784431 0.750000 0.746435 Ag\n0.284431 0.750000 0.753565 Ag\n0.715569 0.250000 0.246435 Ag\n0.287183 0.025824 0.408393 F\n0.712817 0.974176 0.591607 F\n0.212817 0.974176 0.908393 F\n0.712817 0.525824 0.591607 F\n0.787183 0.025824 0.091607 F\n0.287183 0.474176 0.408393 F\n0.787183 0.474176 0.091607 F\n0.212817 0.525824 0.908393 F\n0.539555 0.250000 0.497656 F\n0.460445 0.750000 0.502344 F\n0.960445 0.750000 0.997656 F\n0.039555 0.250000 0.002344 F\n0.135133 0.521272 0.147053 F\n0.864867 0.478728 0.852947 F\n0.364867 0.478728 0.647053 F\n0.864867 0.021272 0.852947 F\n0.635133 0.521272 0.352947 F\n0.135133 0.978728 0.147053 F\n0.635133 0.978728 0.352947 F\n0.364867 0.021272 0.647053 F\n0.461751 0.250000 0.145566 F\n0.538249 0.750000 0.854434 F\n0.038249 0.750000 0.645566 F\n0.961751 0.250000 0.354434 F\n",
"nsites": 36,
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"elements": [
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"Ag",
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],
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"density": 4.033120374732114,
"density_atomic": 0.06538646848312847,
"volume": 550.5726312362167,
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"formula_full": "Rb4 Al4 Ag4 F24",
"formula_reduced": "RbAlAgF6",
"formula_anonymous": "ABCD6",
"energy": -180.47537507,
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"updated_at": "2021-11-28T01:34:53.900000Z",
"spacegroup": 62
},
{
"id": "mp-556630",
"created_at": "2022-09-04T14:47:23.650811Z",
"structure_string": "Rb2 Al2 As4 O14\n1.0\n6.355037 0.000000 0.000000\n-1.401934 6.282478 0.000000\n-2.035098 -1.481168 8.029026\nRb Al As O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.624133 0.315272 0.770545 Al\n0.375867 0.684728 0.229455 Al\n0.177772 0.472806 0.814477 As\n0.822228 0.527194 0.185523 As\n0.508118 0.757173 0.663080 As\n0.491882 0.242827 0.336920 As\n0.336467 0.290886 0.812784 O\n0.468730 0.254273 0.533999 O\n0.580761 0.012316 0.772017 O\n0.326431 0.379041 0.222373 O\n0.091198 0.677817 0.271360 O\n0.908802 0.322183 0.728640 O\n0.419239 0.987684 0.227983 O\n0.663533 0.709114 0.187216 O\n0.531270 0.745727 0.466001 O\n0.778064 0.360304 0.340088 O\n0.673569 0.620959 0.777628 O\n0.221936 0.639696 0.659912 O\n0.226018 0.646696 0.993957 O\n0.773982 0.353304 0.006043 O\n",
"nsites": 22,
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"elements": [
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"As",
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],
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"formula_full": "Rb2 Al2 As4 O14",
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"spacegroup": 2
},
{
"id": "mp-1111722",
"created_at": "2022-09-04T14:45:00.714939Z",
"structure_string": "Rb2 Al1 Au1 Br6\n1.0\n0.000000 5.411482 5.411482\n5.411482 0.000000 5.411482\n5.411482 5.411482 0.000000\nRb Al Au 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 Al\n0.500000 0.500000 0.500000 Au\n0.764005 0.235995 0.235995 Br\n0.235995 0.235995 0.764005 Br\n0.235995 0.764005 0.764005 Br\n0.235995 0.764005 0.235995 Br\n0.764005 0.235995 0.764005 Br\n0.764005 0.764005 0.235995 Br\n",
"nsites": 10,
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"elements": [
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"Au",
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],
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"density": 4.580730633648736,
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"volume": 316.941165244387,
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"formula_full": "Rb2 Al1 Au1 Br6",
"formula_reduced": "Rb2AlAuBr6",
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{
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{
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