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{
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"structure_string": "Sb10 I2 O14\n1.0\n3.415512 -5.915841 -0.000000\n3.415512 5.915841 -0.000000\n-0.000000 0.000000 12.544309\nSb I O\n10 2 14\ndirect\n0.666667 0.333333 0.043863 Sb\n0.679398 0.035077 0.750000 Sb\n0.355679 0.320602 0.750000 Sb\n0.035077 0.679398 0.250000 Sb\n0.320602 0.355679 0.250000 Sb\n0.964922 0.644320 0.750000 Sb\n0.333333 0.666667 0.543863 Sb\n0.333333 0.666667 0.956137 Sb\n0.666667 0.333333 0.456137 Sb\n0.644320 0.964922 0.250000 Sb\n0.000000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.056674 0.500445 0.863045 O\n0.443771 0.943326 0.863045 O\n0.056674 0.500445 0.636955 O\n0.499554 0.556228 0.636955 O\n0.499554 0.556228 0.863045 O\n0.943326 0.443771 0.136955 O\n0.556228 0.499554 0.363045 O\n0.500445 0.056674 0.136955 O\n0.443771 0.943326 0.636955 O\n0.500445 0.056674 0.363045 O\n0.943326 0.443771 0.363045 O\n0.666667 0.333333 0.750000 O\n0.556228 0.499554 0.136955 O\n0.333333 0.666667 0.250000 O\n",
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"structure_string": "Ba4 I8\n1.0\n5.295642 0.000000 0.000000\n-0.000000 8.909377 0.000000\n0.000000 0.000000 10.743266\nBa I\n4 8\ndirect\n0.250000 0.748498 0.620482 Ba\n0.750000 0.251502 0.379518 Ba\n0.250000 0.248498 0.879518 Ba\n0.750000 0.751502 0.120482 Ba\n0.250000 0.527283 0.331559 I\n0.750000 0.472718 0.668441 I\n0.250000 0.027283 0.168441 I\n0.750000 0.972718 0.831560 I\n0.750000 0.856206 0.430337 I\n0.250000 0.143794 0.569663 I\n0.750000 0.356206 0.069663 I\n0.250000 0.643795 0.930338 I\n",
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{
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"created_at": "2022-09-04T14:37:01.114425Z",
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"structure_string": "Sb10 I2 O14\n1.0\n3.415367 -5.915590 -0.000000\n3.415367 5.915590 0.000000\n-0.000000 -0.000000 12.543174\nSb I O\n10 2 14\ndirect\n0.666667 0.333333 0.043844 Sb\n0.679405 0.035074 0.750000 Sb\n0.355668 0.320595 0.750000 Sb\n0.035074 0.679405 0.250000 Sb\n0.320595 0.355668 0.250000 Sb\n0.964927 0.644333 0.750000 Sb\n0.333333 0.666667 0.543844 Sb\n0.333333 0.666667 0.956156 Sb\n0.666667 0.333333 0.456156 Sb\n0.644333 0.964927 0.250000 Sb\n0.000000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.056678 0.500443 0.863049 O\n0.443764 0.943322 0.863049 O\n0.056678 0.500443 0.636951 O\n0.499558 0.556237 0.636951 O\n0.499558 0.556237 0.863049 O\n0.943322 0.443764 0.136951 O\n0.556237 0.499558 0.363049 O\n0.500443 0.056678 0.136951 O\n0.443764 0.943322 0.636951 O\n0.500443 0.056678 0.363049 O\n0.943322 0.443764 0.363049 O\n0.666667 0.333333 0.750000 O\n0.556237 0.499558 0.136951 O\n0.333333 0.666667 0.250000 O\n",
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{
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"structure_string": "Fe3 Pb8 F24\n1.0\n9.755077 2.713692 -2.700237\n-9.710386 2.815096 2.738474\n0.010565 0.022971 9.414152\nFe Pb F\n3 8 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.453212 0.540548 0.249665 Fe\n0.546788 0.459452 0.750334 Fe\n0.912730 0.081791 0.565209 Pb\n0.825433 0.176628 0.102224 Pb\n0.174567 0.823372 0.897775 Pb\n0.087270 0.918209 0.434790 Pb\n0.360848 0.625505 0.831548 Pb\n0.725409 0.283714 0.635379 Pb\n0.274591 0.716287 0.364621 Pb\n0.639153 0.374495 0.168451 Pb\n0.232729 0.153289 0.875141 F\n0.947276 0.125222 0.871649 F\n0.052725 0.874778 0.128350 F\n0.607752 0.501664 0.343250 F\n0.392248 0.498337 0.656749 F\n0.598423 0.775329 0.371837 F\n0.401578 0.224671 0.628162 F\n0.278574 0.301676 0.098486 F\n0.721426 0.698324 0.901513 F\n0.767271 0.846711 0.124858 F\n0.887066 0.245400 0.357220 F\n0.308660 0.583893 0.122703 F\n0.155308 0.239305 0.366261 F\n0.844692 0.760695 0.633738 F\n0.691340 0.416107 0.877296 F\n0.516074 0.972792 0.868631 F\n0.926959 0.558577 0.383009 F\n0.073042 0.441423 0.616990 F\n0.430010 0.070184 0.390009 F\n0.569991 0.929816 0.609990 F\n0.984071 0.530833 0.124948 F\n0.015929 0.469167 0.875051 F\n0.112935 0.754600 0.642779 F\n0.483927 0.027208 0.131368 F\n",
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{
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"created_at": "2022-09-04T14:36:34.097808Z",
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"structure_string": "Ba8 H16 O16\n1.0\n9.009845 0.000000 -0.961050\n0.000000 8.102666 0.000000\n-0.034668 0.000000 6.944317\nBa H O\n8 16 16\ndirect\n0.899086 0.125246 0.256650 Ba\n0.399085 0.374755 0.756650 Ba\n0.100915 0.874755 0.743350 Ba\n0.600915 0.625246 0.243350 Ba\n0.334116 0.031074 0.247074 Ba\n0.834116 0.468926 0.747074 Ba\n0.665884 0.968927 0.752926 Ba\n0.165884 0.531074 0.252926 Ba\n0.096608 0.241618 0.559085 H\n0.596609 0.258382 0.059085 H\n0.903392 0.758383 0.440915 H\n0.403392 0.741618 0.940916 H\n0.129247 0.268891 0.948843 H\n0.370753 0.768891 0.551158 H\n0.870753 0.731110 0.051158 H\n0.629247 0.231109 0.448842 H\n0.969091 0.159328 0.779630 H\n0.530909 0.659329 0.720371 H\n0.030909 0.840672 0.220371 H\n0.792841 0.402494 0.105868 H\n0.292840 0.097507 0.605868 H\n0.207160 0.597507 0.894133 H\n0.707160 0.902494 0.394133 H\n0.469091 0.340672 0.279629 H\n0.824166 0.748559 0.527020 O\n0.324166 0.751442 0.027019 O\n0.601877 0.342632 0.487600 O\n0.101876 0.157368 0.987601 O\n0.398124 0.657368 0.512400 O\n0.898124 0.842632 0.012400 O\n0.409191 0.350158 0.150348 O\n0.870397 0.478165 0.167436 O\n0.590809 0.649843 0.849652 O\n0.090809 0.850158 0.349652 O\n0.370397 0.021836 0.667436 O\n0.129603 0.521836 0.832565 O\n0.629603 0.978165 0.332564 O\n0.675834 0.248559 0.972981 O\n0.909191 0.149843 0.650349 O\n0.175834 0.251442 0.472981 O\n",
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"updated_at": "2022-09-04T14:36:00.378683Z",
"structure_string": "Se8 Br8\n1.0\n4.855045 0.106619 0.000000\n-0.738408 7.388688 0.000000\n0.000000 0.000000 14.091743\nSe Br\n8 8\ndirect\n0.100704 0.381355 0.136444 Se\n0.399295 0.618646 0.636444 Se\n0.899295 0.618646 0.863556 Se\n0.600704 0.381355 0.363556 Se\n0.828392 0.206222 0.038018 Se\n0.671606 0.793779 0.538018 Se\n0.171606 0.793779 0.961981 Se\n0.328393 0.206222 0.461982 Se\n0.863670 0.663523 0.145527 Br\n0.636328 0.336478 0.645527 Br\n0.136329 0.336478 0.854473 Br\n0.363670 0.663523 0.354473 Br\n0.493124 0.042985 0.147149 Br\n0.006875 0.957016 0.647149 Br\n0.506875 0.957016 0.852851 Br\n0.993123 0.042985 0.352851 Br\n",
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"structure_string": "Zn4 Sb4 As4 O20\n1.0\n0.000000 7.622489 -0.000369\n7.632671 0.000000 0.000000\n0.000000 -0.000599 -8.703985\nZn Sb As O\n4 4 4 20\ndirect\n0.928926 0.419608 0.845678 Zn\n0.571073 0.580390 0.345677 Zn\n0.428927 0.080390 0.654324 Zn\n0.071074 0.919608 0.154323 Zn\n0.036902 0.518629 0.510109 Sb\n0.463097 0.481373 0.010099 Sb\n0.536903 0.981373 -0.010099 Sb\n0.963098 0.018629 0.489892 Sb\n0.349890 0.183477 0.323756 As\n0.150112 0.816523 0.823759 As\n0.650110 0.683477 0.676245 As\n0.849888 0.316523 0.176242 As\n0.108305 0.606578 0.761235 O\n0.573846 0.661289 0.139805 O\n0.926158 0.338701 0.639807 O\n0.318911 0.050481 0.164536 O\n0.181083 0.949514 0.664535 O\n0.818917 0.449514 0.335465 O\n0.681089 0.550480 0.835464 O\n0.391694 0.393419 0.261223 O\n0.891695 0.106578 0.238766 O\n0.160452 0.206311 0.433483 O\n0.507822 0.106157 0.445983 O\n0.992178 0.893847 0.945975 O\n0.007822 0.393847 0.054025 O\n0.492178 0.606157 0.554017 O\n0.426154 0.161289 0.860195 O\n0.339556 0.793690 0.933483 O\n0.660444 0.293690 0.066517 O\n0.839548 0.706310 0.566518 O\n0.608306 0.893419 0.738778 O\n0.073842 0.838701 0.360194 O\n",
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{
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"structure_string": "K4 Nb11 Al2 O20 F1\n1.0\n-4.447355 4.447355 6.398458\n4.447355 -4.447355 6.398458\n4.447355 4.447355 -6.398458\nK Nb Al O F\n4 11 2 20 1\ndirect\n0.191918 0.499999 0.691918 K\n0.808081 0.500000 0.308081 K\n0.499999 0.191918 0.691918 K\n0.500000 0.808081 0.308081 K\n0.999341 0.675845 0.000000 Nb\n0.324156 0.324156 0.323497 Nb\n0.000659 0.000659 0.676501 Nb\n0.000000 0.000000 0.000000 Nb\n0.683629 0.683629 0.000000 Nb\n0.316372 0.316372 0.000000 Nb\n0.675844 0.675844 0.676501 Nb\n0.999341 0.999341 0.323497 Nb\n0.000659 0.324156 0.000000 Nb\n0.675845 0.999341 0.000000 Nb\n0.324156 0.000659 0.000000 Nb\n0.250000 0.750000 0.499999 Al\n0.750000 0.250000 0.499999 Al\n0.829784 0.170217 0.000000 O\n0.170217 0.829784 0.000000 O\n0.165798 0.505255 0.339458 O\n0.165798 0.826338 0.660541 O\n0.826338 0.165798 0.660541 O\n0.505255 0.165798 0.339458 O\n0.834202 0.173661 0.339458 O\n0.834202 0.494745 0.660541 O\n0.173661 0.834202 0.339458 O\n0.839312 0.839312 0.331011 O\n0.160688 0.160688 0.668988 O\n0.491700 0.491700 0.331011 O\n0.491700 0.160689 0.000000 O\n0.160689 0.491700 0.000000 O\n0.839312 0.508300 0.000000 O\n0.508300 0.839312 0.000000 O\n0.508300 0.508300 0.668988 O\n0.170216 0.170216 0.340432 O\n0.494745 0.834202 0.660541 O\n0.829784 0.829784 0.659567 O\n0.500000 0.500000 0.000000 F\n",
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"created_at": "2022-09-04T14:35:50.947178Z",
"updated_at": "2022-09-04T14:35:50.947213Z",
"structure_string": "Ba4 P8 O24\n1.0\n4.525297 0.000000 0.000000\n0.000000 8.341554 0.000000\n0.000000 0.000000 13.408909\nBa P O\n4 8 24\ndirect\n0.738010 0.805324 0.871878 Ba\n0.261991 0.694676 0.371878 Ba\n0.238010 0.194676 0.628122 Ba\n0.761991 0.305324 0.128122 Ba\n0.291857 0.780219 0.644271 P\n0.791858 0.219780 0.855729 P\n0.208143 0.280220 0.355729 P\n0.708143 0.719780 0.144271 P\n0.788220 0.571503 0.595991 P\n0.711781 0.071503 0.404009 P\n0.211781 0.928496 0.095991 P\n0.288219 0.428497 0.904009 P\n0.378628 0.109266 0.365260 O\n0.727174 0.631257 0.047398 O\n0.227174 0.368742 0.452602 O\n0.772827 0.131258 0.952602 O\n0.272827 0.868742 0.547398 O\n0.878629 0.890734 0.134740 O\n0.780577 0.908157 0.365401 O\n0.380916 0.792297 0.164987 O\n0.280576 0.091842 0.134599 O\n0.719425 0.408158 0.634599 O\n0.219424 0.591842 0.865401 O\n0.751684 0.614902 0.488652 O\n0.251684 0.385097 0.011348 O\n0.748317 0.114903 0.511348 O\n0.121372 0.609265 0.634740 O\n0.248317 0.885097 0.988652 O\n0.287083 0.371944 0.263159 O\n0.712918 0.128055 0.763159 O\n0.212917 0.871944 0.736841 O\n0.619084 0.707702 0.664987 O\n0.119084 0.292298 0.835013 O\n0.880917 0.207702 0.335013 O\n0.787084 0.628055 0.236841 O\n0.621372 0.390734 0.865260 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 3.8747374044522562,
"density_atomic": 0.07112380851675432,
"volume": 506.1596215213875,
"volume_molar": 8.467123577305893,
"formula_full": "Ba4 P8 O24",
"formula_reduced": "Ba(PO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.3579886633333333,
"spacegroup": 19
},
{
"id": "jvasp-29748",
"created_at": "2022-09-04T14:37:06.445103Z",
"updated_at": "2022-09-04T14:37:06.445128Z",
"structure_string": "Bi4 Br12\n1.0\n6.763950 0.123816 0.000000\n-2.686117 7.598949 0.000000\n0.000000 0.000000 9.783985\nBi Br\n4 12\ndirect\n0.011738 0.139644 0.793829 Bi\n0.988262 0.360356 0.293829 Bi\n0.988262 0.860356 0.206171 Bi\n0.011737 0.639644 0.706171 Bi\n0.331191 0.958155 0.759667 Br\n0.668809 0.541845 0.259667 Br\n0.668809 0.041845 0.240332 Br\n0.774760 0.832096 0.586337 Br\n0.774760 0.332096 0.913662 Br\n0.331191 0.458155 0.740332 Br\n0.225240 0.167905 0.413663 Br\n0.216360 0.193418 0.056296 Br\n0.783640 0.306582 0.556296 Br\n0.216360 0.693419 0.443703 Br\n0.225240 0.667905 0.086337 Br\n0.783640 0.806582 0.943703 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Bi",
"Br"
],
"chemical_system": "Bi-Br",
"density": 5.888260182158157,
"density_atomic": 0.031611796108615926,
"volume": 506.1401745419689,
"volume_molar": 19.05029609614191,
"formula_full": "Bi4 Br12",
"formula_reduced": "BiBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0052774999999999,
"spacegroup": 14
}
]
}