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{
"id": "jvasp-55005",
"created_at": "2022-09-04T14:37:01.774939Z",
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"structure_string": "Zr6 Cl12\n1.0\n7.681127 0.001844 -2.425316\n-3.309638 6.931522 -2.425316\n0.001162 0.001844 8.054928\nZr Cl\n6 12\ndirect\n0.035896 0.106025 0.306216 Zr\n0.693783 0.964103 0.893974 Zr\n0.306216 0.035896 0.106025 Zr\n0.106025 0.306216 0.035896 Zr\n0.893974 0.693783 0.964103 Zr\n0.964104 0.893974 0.693783 Zr\n0.379518 0.150809 0.459776 Cl\n0.620481 0.849189 0.540222 Cl\n0.540223 0.620480 0.849189 Cl\n0.150809 0.459776 0.379518 Cl\n0.312979 0.921246 0.771092 Cl\n0.771093 0.312979 0.921246 Cl\n0.921247 0.771092 0.312979 Cl\n0.849190 0.540222 0.620480 Cl\n0.228906 0.687020 0.078752 Cl\n0.459776 0.379518 0.150809 Cl\n0.078752 0.228906 0.687020 Cl\n0.687020 0.078752 0.228906 Cl\n",
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{
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{
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"updated_at": "2022-09-04T14:37:06.862294Z",
"structure_string": "K4 Ta2 Ag2 S8\n1.0\n5.741353 0.000000 1.503223\n2.870676 6.558094 0.751612\n0.027550 -0.000000 11.610542\nK Ta Ag S\n4 2 2 8\ndirect\n0.193412 0.250000 0.613175 K\n0.806588 0.750000 0.386825 K\n0.556588 0.250000 0.886825 K\n0.443413 0.750000 0.113175 K\n0.625000 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Ta\n0.125001 0.750000 0.750000 Ag\n0.875000 0.250000 0.250000 Ag\n0.883932 0.539689 0.869124 S\n0.792745 0.960310 0.630875 S\n0.576380 0.539689 0.630876 S\n0.246945 0.960310 0.869124 S\n0.116068 0.460311 0.130876 S\n0.753056 0.039689 0.130876 S\n0.423621 0.460311 0.369124 S\n0.207255 0.039689 0.369124 S\n",
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{
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"structure_string": "Ti3 V1 S6\n1.0\n5.237318 -0.061451 3.956041\n1.935200 4.867061 3.956041\n-0.091717 -0.061451 6.562877\nTi V S\n3 1 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.334033 0.334033 0.334033 Ti\n0.665967 0.665967 0.665967 Ti\n0.500000 0.500000 0.500000 V\n0.914114 0.581343 0.244106 S\n0.581343 0.244106 0.914115 S\n0.244106 0.914114 0.581344 S\n0.755894 0.085886 0.418657 S\n0.418657 0.755894 0.085886 S\n0.085886 0.418657 0.755895 S\n",
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{
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"updated_at": "2022-09-04T14:36:12.100780Z",
"structure_string": "Li12 In8 P12 O48\n1.0\n8.594864 0.000000 0.008211\n0.000000 8.951855 0.000000\n0.011775 0.000000 12.276505\nLi In P O\n12 8 12 48\ndirect\n0.825444 0.214258 0.179316 Li\n0.415571 0.583395 0.183460 Li\n0.084429 0.083394 0.316540 Li\n0.915570 0.916606 0.683460 Li\n0.065720 0.508666 0.652303 Li\n0.434279 0.008666 0.847696 Li\n0.584428 0.416606 0.816540 Li\n0.565720 0.991334 0.152304 Li\n0.325444 0.285742 0.679316 Li\n0.174555 0.785743 0.820684 Li\n0.674555 0.714258 0.320684 Li\n0.934279 0.491334 0.347696 Li\n0.740924 0.035337 0.397507 In\n0.736177 0.469711 0.601695 In\n0.763821 0.969711 0.898304 In\n0.240923 0.464663 0.897506 In\n0.259075 0.964664 0.602493 In\n0.759075 0.535337 0.102493 In\n0.236178 0.030289 0.101695 In\n0.263822 0.530290 0.398304 In\n0.609532 0.122873 0.657463 P\n0.454071 0.753179 0.990887 P\n0.045927 0.253179 0.509113 P\n0.890466 0.622874 0.842536 P\n0.390467 0.877127 0.342537 P\n0.109533 0.377127 0.157463 P\n0.884688 0.887778 0.154639 P\n0.954071 0.746821 0.490887 P\n0.615311 0.387778 0.345360 P\n0.384688 0.612222 0.654639 P\n0.115310 0.112222 0.845360 P\n0.545928 0.246821 0.009113 P\n0.878542 0.606109 0.965704 O\n0.621457 0.106109 0.534295 O\n0.087152 0.366590 0.417685 O\n0.412848 0.866590 0.082315 O\n0.378542 0.893891 0.465705 O\n0.912847 0.633411 0.582315 O\n0.587151 0.133410 0.917684 O\n0.549963 0.827459 0.899080 O\n0.455495 0.377759 0.399957 O\n0.940817 0.422107 0.196223 O\n0.559182 0.922107 0.303776 O\n0.384156 0.706545 0.315166 O\n0.115843 0.206545 0.184833 O\n0.615843 0.293455 0.684833 O\n0.884156 0.793456 0.815166 O\n0.121457 0.393891 0.034295 O\n0.044505 0.877759 0.100043 O\n0.544504 0.622242 0.600042 O\n0.955494 0.122242 0.899957 O\n0.950036 0.327459 0.600919 O\n0.450036 0.172542 0.100920 O\n0.049963 0.672542 0.399080 O\n0.960123 0.127057 0.448444 O\n0.539876 0.627057 0.051555 O\n0.039876 0.872944 0.551555 O\n0.460123 0.372943 0.948444 O\n0.888259 0.002076 0.251113 O\n0.611740 0.502076 0.248887 O\n0.111740 0.997924 0.748886 O\n0.388259 0.497924 0.751113 O\n0.676782 0.234883 0.304113 O\n0.823217 0.734884 0.195886 O\n0.323217 0.765117 0.695886 O\n0.176782 0.265117 0.804113 O\n0.761342 0.954809 0.074165 O\n0.738657 0.454809 0.425835 O\n0.238657 0.045192 0.925835 O\n0.440817 0.077893 0.696223 O\n0.731305 0.029625 0.718991 O\n0.768694 0.529625 0.781008 O\n0.268694 0.970376 0.281008 O\n0.231305 0.470376 0.218992 O\n0.800161 0.807762 0.441009 O\n0.699838 0.307762 0.058991 O\n0.199838 0.192238 0.558991 O\n0.300161 0.692238 0.941009 O\n0.059182 0.577893 0.803776 O\n0.261342 0.545192 0.574165 O\n",
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"elements": [
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{
"id": "jvasp-60063",
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"updated_at": "2022-09-04T14:37:33.242204Z",
"structure_string": "Si16 N16 O8\n1.0\n5.360716 0.000000 -1.226025\n-0.280399 5.353377 -1.226025\n-0.002899 -0.003054 12.320029\nSi N O\n16 16 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.956112 0.206112 0.412222 Si\n0.706112 0.456113 0.912222 Si\n0.043888 0.793889 0.587777 Si\n0.293888 0.543889 0.087777 Si\n0.331890 0.332104 0.664206 Si\n0.832104 0.831890 0.164206 Si\n0.832104 0.332318 0.164206 Si\n0.167682 0.667897 0.335793 Si\n0.668111 0.667897 0.335793 Si\n0.167897 0.667683 0.835793 Si\n0.167897 0.168111 0.835793 Si\n0.832318 0.332104 0.664206 Si\n0.500000 0.500001 0.500000 Si\n0.262426 0.749396 0.498790 N\n0.087201 0.573880 0.674402 N\n0.249396 0.762427 0.998790 N\n0.399477 0.412800 0.825597 N\n0.249396 0.236366 0.998790 N\n0.263635 0.250605 0.501209 N\n0.736366 0.749396 0.498790 N\n0.750605 0.763635 0.001209 N\n0.912799 0.899478 0.325597 N\n0.912799 0.426121 0.325597 N\n0.073879 0.587202 0.174402 N\n0.600523 0.587202 0.174402 N\n0.750605 0.237574 0.001209 N\n0.087201 0.100524 0.674403 N\n0.926121 0.412800 0.825597 N\n0.737574 0.250605 0.501209 N\n0.576535 0.541464 0.653068 O\n0.958537 0.923467 0.846931 O\n0.423466 0.458537 0.346931 O\n0.423466 0.888396 0.346931 O\n0.611606 0.076534 0.153068 O\n0.576535 0.111606 0.653068 O\n0.041463 0.076534 0.153069 O\n0.388395 0.923467 0.846931 O\n",
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{
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"structure_string": "Y1 Ga1 I4\n1.0\n-3.319514 3.319514 6.667452\n3.319514 -3.319514 6.667452\n3.319514 3.319514 -6.667452\nY Ga I\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Y\n0.250000 0.749999 0.500000 Ga\n0.669064 0.157858 0.063224 I\n0.842142 0.905365 0.511206 I\n0.394159 0.330936 0.488793 I\n0.094634 0.605840 -0.063223 I\n",
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{
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"structure_string": "Xe2\n1.0\n4.343513 -0.000000 0.000000\n-2.171756 3.761592 -0.000000\n0.000000 -0.000000 7.089247\nXe\n2\ndirect\n0.333332 0.666667 0.250000 Xe\n0.666666 0.333333 0.750000 Xe\n",
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{
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"structure_string": "Nb12 Cl28\n1.0\n9.185334 0.009282 -0.000000\n-0.874913 9.143576 -0.000000\n0.000000 0.000000 11.068346\nNb Cl\n12 28\ndirect\n0.173805 0.954778 0.112270 Nb\n0.138407 0.138407 0.900654 Nb\n0.638407 0.638407 0.599346 Nb\n0.861593 0.861594 0.099346 Nb\n0.954777 0.173804 0.112270 Nb\n0.361593 0.361593 0.400654 Nb\n0.673804 0.454778 0.387731 Nb\n0.826195 0.045222 0.887731 Nb\n0.045223 0.826196 0.887731 Nb\n0.454778 0.673805 0.387731 Nb\n0.545222 0.326195 0.612270 Nb\n0.326196 0.545222 0.612270 Nb\n0.533178 0.283218 0.249335 Cl\n0.283219 0.533178 0.249335 Cl\n0.216782 0.966823 0.749336 Cl\n0.033178 0.783219 0.250665 Cl\n0.466822 0.716782 0.750665 Cl\n0.716781 0.466822 0.750665 Cl\n0.783218 0.033178 0.250665 Cl\n0.966822 0.216781 0.749336 Cl\n0.898578 0.398579 0.250000 Cl\n0.349347 0.349347 0.769833 Cl\n0.601421 0.101421 0.750000 Cl\n0.101421 0.601422 0.750000 Cl\n0.398579 0.898579 0.250000 Cl\n0.116780 0.367842 0.010781 Cl\n0.383220 0.132158 0.510781 Cl\n0.867842 0.616780 0.489219 Cl\n0.632158 0.883221 0.989220 Cl\n0.650653 0.650653 0.230168 Cl\n0.883220 0.632158 0.989220 Cl\n0.132158 0.383221 0.510781 Cl\n0.367842 0.116780 0.010781 Cl\n0.254328 0.745672 0.000000 Cl\n0.245672 0.754328 0.500000 Cl\n0.745672 0.254328 0.000000 Cl\n0.754328 0.245672 0.500000 Cl\n0.150653 0.150653 0.269833 Cl\n0.616780 0.867843 0.489219 Cl\n0.849347 0.849347 0.730168 Cl\n",
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{
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"structure_string": "K4 Si4 Bi4 S16\n1.0\n0.000000 6.546008 -0.016297\n6.712770 0.000000 0.000000\n0.000000 -5.215280 -16.227023\nK Si Bi S\n4 4 4 16\ndirect\n0.219886 0.246877 0.965105 K\n0.780114 0.746877 0.534895 K\n0.780114 0.753123 0.034895 K\n0.219886 0.253123 0.465105 K\n0.292665 0.734108 0.844536 Si\n0.707335 0.234108 0.655464 Si\n0.707335 0.265892 0.155464 Si\n0.292665 0.765892 0.344536 Si\n0.739016 0.711938 0.279076 Bi\n0.260984 0.211938 0.220924 Bi\n0.260984 0.288062 0.720924 Bi\n0.739016 0.788062 0.779076 Bi\n0.903478 0.190755 0.781610 S\n0.096523 0.690755 0.718390 S\n0.487650 0.504307 0.360819 S\n0.512351 0.004307 0.139181 S\n0.512351 0.495693 0.639181 S\n0.487650 0.995693 0.860819 S\n0.090242 0.757540 0.421342 S\n0.480961 0.996783 0.630735 S\n0.909758 0.242460 0.578658 S\n0.090242 0.742460 0.921342 S\n0.519039 0.003217 0.369265 S\n0.480961 0.503217 0.130735 S\n0.903478 0.309245 0.281610 S\n0.519039 0.496783 0.869265 S\n0.909758 0.257540 0.078658 S\n0.096523 0.809245 0.218390 S\n",
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"created_at": "2022-09-04T14:36:12.978605Z",
"updated_at": "2022-09-04T14:36:12.978633Z",
"structure_string": "La1 Sc3 B4 O12\n1.0\n6.070470 0.165633 -1.302491\n-1.644378 5.845858 -1.302491\n0.121951 0.165633 6.207432\nLa Sc B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.494608 0.505392 0.000000 Sc\n-0.000000 0.494608 0.505392 Sc\n0.505392 -0.000000 0.494608 Sc\n0.990876 0.500000 0.009124 B\n0.009123 0.990876 0.500000 B\n0.500000 0.500000 0.500000 B\n0.500000 0.009123 0.990876 B\n0.172149 0.006742 0.377987 O\n0.622012 0.993258 0.827851 O\n0.500000 0.354742 0.645257 O\n0.864258 0.135741 0.500000 O\n0.500000 0.864259 0.135741 O\n0.993258 0.827850 0.622013 O\n0.006742 0.377987 0.172149 O\n0.354742 0.645257 0.500000 O\n0.135741 0.500000 0.864258 O\n0.377987 0.172149 0.006742 O\n0.827850 0.622012 0.993258 O\n0.645257 0.500000 0.354743 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Sc",
"B",
"O"
],
"chemical_system": "B-La-O-Sc",
"density": 3.764259886186525,
"density_atomic": 0.08907055905565331,
"volume": 224.5410853153346,
"volume_molar": 6.76109011086057,
"formula_full": "La1 Sc3 B4 O12",
"formula_reduced": "LaSc3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 3.416098154166667,
"spacegroup": 155
}
]
}