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{
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"structure_string": "K4 Ni4 P4 O16\n1.0\n4.892065 -0.000000 0.000000\n0.000000 8.652328 0.000000\n-0.000000 -0.000000 9.188805\nK Ni P O\n4 4 4 16\ndirect\n0.528397 0.503899 0.185770 K\n0.028398 0.496101 0.814229 K\n0.028398 -0.003899 0.685770 K\n0.528397 0.003899 0.314229 K\n0.994529 0.654329 0.458590 Ni\n0.494529 0.345671 0.541410 Ni\n0.494529 0.845671 0.958589 Ni\n0.994529 0.154329 0.041410 Ni\n0.062455 0.292206 0.370797 P\n0.562455 0.707794 0.629203 P\n0.562455 0.207794 0.870796 P\n0.062455 0.792206 0.129203 P\n0.703418 0.318800 0.980774 O\n0.203419 0.681200 0.019226 O\n0.747538 0.790240 0.120516 O\n0.247539 0.209760 0.879484 O\n0.247539 0.709761 0.620516 O\n0.747538 0.290240 0.379484 O\n0.187946 0.953820 0.083654 O\n0.652313 0.240408 0.712885 O\n0.687945 0.546181 0.583654 O\n0.187946 0.453820 0.416346 O\n0.152313 0.259592 0.212885 O\n0.652313 0.740408 0.787114 O\n0.703418 0.818800 0.519225 O\n0.152313 0.759593 0.287115 O\n0.687945 0.046180 0.916346 O\n0.203419 0.181200 0.480774 O\n",
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{
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{
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"structure_string": "Tl12 Sb4 Se12\n1.0\n9.549086 -0.000000 -0.000000\n-0.000000 9.549086 -0.000000\n-0.000000 -0.000000 9.549086\nTl Sb Se\n12 4 12\ndirect\n0.692663 0.807338 0.192662 Tl\n0.807338 0.192662 0.692663 Tl\n0.192662 0.692663 0.807338 Tl\n0.307338 0.307338 0.307338 Tl\n0.447613 0.052388 0.947613 Tl\n0.052388 0.947613 0.447613 Tl\n0.947613 0.447613 0.052388 Tl\n0.552388 0.552388 0.552388 Tl\n0.910615 0.589386 0.410615 Tl\n0.589386 0.410615 0.910615 Tl\n0.410615 0.910615 0.589386 Tl\n0.089385 0.089385 0.089385 Tl\n0.198443 0.301558 0.698443 Sb\n0.301558 0.698443 0.198443 Sb\n0.698443 0.198443 0.301558 Sb\n0.801558 0.801558 0.801558 Sb\n0.893689 0.549589 0.738105 Se\n0.393689 0.950412 0.261895 Se\n0.106311 0.049589 0.761896 Se\n0.950412 0.261895 0.393689 Se\n0.761896 0.106311 0.049589 Se\n0.261895 0.393689 0.950412 Se\n0.549589 0.738105 0.893689 Se\n0.738105 0.893689 0.549589 Se\n0.049589 0.761896 0.106311 Se\n0.450411 0.238105 0.606311 Se\n0.238105 0.606311 0.450411 Se\n0.606311 0.450411 0.238105 Se\n",
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{
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"updated_at": "2022-09-04T14:38:45.711326Z",
"structure_string": "Zr14 V10 N4\n1.0\n7.511112 -0.014177 -4.306427\n-2.497962 7.064285 -4.338016\n-0.007352 0.014177 8.658063\nZr V N\n14 10 4\ndirect\n0.189910 0.939909 0.249999 Zr\n0.500000 0.499999 -0.000001 Zr\n0.811135 0.690441 0.753965 Zr\n0.436475 0.057168 0.746033 Zr\n0.436475 0.690441 0.379306 Zr\n0.811135 0.057168 0.120693 Zr\n0.439080 0.689079 0.749999 Zr\n0.000000 0.500000 0.500000 Zr\n0.188865 0.309558 0.246033 Zr\n0.563525 0.942831 0.253965 Zr\n0.563525 0.309558 0.620693 Zr\n0.188865 0.942831 0.879306 Zr\n0.560920 0.310920 0.249999 Zr\n0.810090 0.060090 0.749999 Zr\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 -0.000000 V\n0.189980 0.608751 0.918770 V\n0.189980 0.271210 0.581229 V\n0.190257 0.287648 0.902607 V\n0.810020 0.391249 0.081228 V\n0.810020 0.728789 0.418770 V\n0.809743 0.712351 0.097391 V\n0.114960 0.712352 0.402607 V\n0.885040 0.287648 0.597391 V\n0.500000 -0.000000 -0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.499999 N\n",
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{
"id": "jvasp-112603",
"created_at": "2022-09-04T14:38:42.422401Z",
"updated_at": "2022-09-04T14:38:42.422426Z",
"structure_string": "Ca12 Sb4 I12\n1.0\n10.362414 -0.000000 -3.663667\n-5.181207 8.974114 -3.663667\n-0.000000 -0.000000 10.991000\nCa Sb I\n12 4 12\ndirect\n0.484525 0.492262 0.242262 Ca\n0.750000 0.242263 0.257737 Ca\n0.750000 0.007737 0.492262 Ca\n0.242262 0.484525 0.492262 Ca\n0.257737 0.750000 0.242262 Ca\n0.015475 0.257737 0.007737 Ca\n0.007737 0.015475 0.257737 Ca\n0.492262 0.750000 0.007737 Ca\n0.492262 0.242263 0.484525 Ca\n0.007737 0.492262 0.750000 Ca\n0.257737 0.007737 0.015475 Ca\n0.242262 0.257737 0.750000 Ca\n0.250000 0.500000 -0.000000 Sb\n-0.000000 0.250000 0.500000 Sb\n0.500000 0.000000 0.250000 Sb\n0.250000 0.250000 0.250000 Sb\n0.250000 0.753853 0.746146 I\n0.507707 0.503853 0.753853 I\n0.992292 0.746147 0.996146 I\n0.746146 0.250000 0.753853 I\n0.996146 0.992292 0.746146 I\n0.249999 0.996146 0.503852 I\n0.753853 0.507707 0.503852 I\n0.503853 0.250000 0.996147 I\n0.753852 0.746147 0.249999 I\n0.746146 0.996146 0.992292 I\n0.996146 0.503853 0.249999 I\n0.503853 0.753853 0.507707 I\n",
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{
"id": "jvasp-34393",
"created_at": "2022-09-04T14:38:31.116857Z",
"updated_at": "2022-09-04T14:38:31.116886Z",
"structure_string": "Ag2 P2 Xe4 F20\n1.0\n7.408252 -0.000000 -4.099410\n-2.268438 7.052403 -4.099410\n-0.042470 -0.058274 8.666870\nAg P Xe F\n2 2 4 20\ndirect\n0.250000 0.250000 0.500000 Ag\n0.750000 0.750000 0.500000 Ag\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.750035 0.749964 -0.000000 Xe\n0.749964 0.249964 -0.000000 Xe\n0.250035 0.750035 -0.000000 Xe\n0.249964 0.250035 -0.000000 Xe\n0.423950 0.664523 0.499999 F\n0.619159 0.119159 0.238319 F\n0.119159 0.619159 0.238319 F\n0.380841 0.880841 0.761681 F\n0.923950 0.335475 0.499999 F\n0.076048 0.835475 0.499999 F\n0.576048 0.164524 0.499999 F\n0.880841 0.380841 0.761681 F\n0.776886 0.003168 0.780086 F\n0.723082 0.496800 0.219914 F\n0.664524 0.423952 0.500001 F\n0.276886 0.276918 0.780086 F\n0.003200 0.776918 0.780085 F\n0.223082 0.223114 0.219915 F\n0.503200 0.503168 0.780085 F\n0.496832 0.723114 0.219914 F\n0.835476 0.076050 0.500001 F\n0.335476 0.923951 0.500001 F\n-0.003168 0.996800 0.219914 F\n0.164524 0.576050 0.500001 F\n",
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{
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"created_at": "2022-09-04T14:38:45.701427Z",
"updated_at": "2022-09-04T14:38:45.701456Z",
"structure_string": "K4 V4 Pb4 O16\n1.0\n5.788195 -0.000000 0.000000\n0.000000 7.690878 0.000000\n-0.000000 -0.000000 10.102398\nK V Pb O\n4 4 4 16\ndirect\n0.250000 0.177323 0.906782 K\n0.749999 0.822677 0.093218 K\n0.250000 0.677324 0.593218 K\n0.749999 0.322677 0.406782 K\n0.749999 0.252864 0.077840 V\n0.250000 0.747137 0.922160 V\n0.749999 0.752864 0.422160 V\n0.250000 0.247137 0.577840 V\n0.250000 0.005467 0.289101 Pb\n0.749999 0.994533 0.710899 Pb\n0.250000 0.505467 0.210899 Pb\n0.749999 0.494533 0.789101 Pb\n0.505036 0.159750 0.146101 O\n0.005036 0.840250 0.853899 O\n0.005036 0.340250 0.646101 O\n0.505036 0.659750 0.353899 O\n0.494963 0.840250 0.853899 O\n0.994963 0.159750 0.146101 O\n0.250000 0.284638 0.405938 O\n0.749999 0.471715 0.105572 O\n0.250000 0.784638 0.094062 O\n0.749999 0.215362 0.905938 O\n0.749999 0.971715 0.394428 O\n0.250000 0.028285 0.605572 O\n0.494963 0.340250 0.646101 O\n0.250000 0.528285 0.894428 O\n0.749999 0.715362 0.594062 O\n0.994963 0.659750 0.353899 O\n",
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{
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"structure_string": "Cd1 H14 C9 O4\n1.0\n4.019901 0.110565 0.402712\n0.895008 4.249393 0.273169\n-0.085899 0.083105 13.094470\nCd H C O\n1 14 9 4\ndirect\n0.960363 0.093518 0.813894 Cd\n0.548927 0.171730 0.451171 H\n0.224701 0.769371 0.169128 H\n0.661677 0.718288 0.126766 H\n0.403143 0.715105 0.362869 H\n0.832440 0.666244 0.313927 H\n0.970108 0.116009 0.395295 H\n0.030929 0.591384 0.489706 H\n0.207748 0.271967 0.084499 H\n0.645560 0.206396 0.046651 H\n0.358022 0.243746 0.268261 H\n0.790333 0.186311 0.222931 H\n0.403944 0.819866 0.547618 H\n0.402274 0.461027 0.619053 H\n0.011441 0.244826 0.565270 H\n0.325087 0.570972 0.961015 C\n0.415006 0.394601 0.062229 C\n0.461366 0.589461 0.150586 C\n0.560537 0.371320 0.245060 C\n0.859995 0.437161 0.518287 C\n0.750461 0.297731 0.425972 C\n0.565220 0.619682 0.588556 C\n0.675341 0.743007 0.681683 C\n0.632968 0.535628 0.337405 C\n0.110337 0.841502 0.963044 O\n0.936344 0.588205 0.725935 O\n0.510644 0.013307 0.714537 O\n0.450052 0.438584 0.877841 O\n",
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"structure_string": "Li4 Ni6 Sb2 O16\n1.0\n2.910403 -5.040967 -0.000000\n2.910403 5.040967 -0.000000\n-0.000000 0.000000 9.513782\nLi Ni Sb O\n4 6 2 16\ndirect\n0.666667 0.333332 0.096211 Li\n0.000000 0.000000 0.010021 Li\n0.000000 0.000000 0.510021 Li\n0.333332 0.666667 0.596211 Li\n0.163628 0.338426 0.285504 Ni\n0.174798 0.836372 0.285504 Ni\n0.661573 0.825201 0.285504 Ni\n0.825201 0.661573 0.785504 Ni\n0.338426 0.163628 0.785504 Ni\n0.836372 0.174798 0.785504 Ni\n0.666667 0.333332 0.511909 Sb\n0.333332 0.666667 0.011909 Sb\n0.178727 0.855828 0.906792 O\n0.144171 0.322898 0.906792 O\n0.333332 0.666667 0.379860 O\n0.510825 0.969916 0.156927 O\n0.030083 0.540910 0.156927 O\n0.855828 0.178727 0.406792 O\n0.969916 0.510825 0.656927 O\n0.489173 0.459089 0.656927 O\n0.821272 0.677100 0.406792 O\n0.000000 0.000000 0.200430 O\n0.000000 0.000000 0.700430 O\n0.666667 0.333332 0.879860 O\n0.459089 0.489173 0.156927 O\n0.322898 0.144171 0.406792 O\n0.540910 0.030083 0.656927 O\n0.677100 0.821272 0.906792 O\n",
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"O"
],
"chemical_system": "Nb-O-Ta-V",
"density": 3.430385116343126,
"density_atomic": 0.05881828080972455,
"volume": 476.0424754776359,
"volume_molar": 10.23855283951847,
"formula_full": "Ta1 Nb3 V4 O20",
"formula_reduced": "TaNb3V4O20",
"formula_anonymous": "AB3C4D20",
"energy_above_hull": 3.978253007142857,
"spacegroup": 6
},
{
"id": "jvasp-120450",
"created_at": "2022-09-04T14:38:38.002723Z",
"updated_at": "2022-09-04T14:38:38.002742Z",
"structure_string": "Dy4 Mo4 Br4 O16\n1.0\n6.561581 -0.042048 -2.046664\n-1.013001 6.884378 -1.848995\n-0.028287 0.097704 10.877549\nDy Mo Br O\n4 4 4 16\ndirect\n0.647933 0.121983 0.732747 Dy\n0.352067 0.878017 0.267254 Dy\n0.387616 0.657209 0.766996 Dy\n0.612384 0.342790 0.233005 Dy\n0.731682 0.811935 0.132828 Mo\n0.268317 0.188065 0.867173 Mo\n0.776097 0.597527 0.627414 Mo\n0.223902 0.402472 0.372586 Mo\n0.814984 0.289577 0.022273 Br\n0.185016 0.710423 0.977728 Br\n0.742357 0.010584 0.481219 Br\n0.257643 0.989416 0.518782 Br\n0.330467 0.488340 0.549490 O\n0.669533 0.511660 0.450511 O\n0.273362 0.586114 0.299590 O\n0.726638 0.413886 0.700411 O\n0.956983 0.340031 0.331251 O\n0.043017 0.659968 0.668749 O\n0.599350 0.014147 0.176871 O\n0.331509 0.273923 0.042128 O\n0.375884 0.354605 0.797518 O\n0.624115 0.645395 0.202483 O\n-0.000233 0.128546 0.793630 O\n0.000233 0.871453 0.206370 O\n0.655518 0.794536 0.702142 O\n0.668490 0.726076 0.957873 O\n0.400650 0.985853 0.823130 O\n0.344481 0.205464 0.297859 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Br-Dy-Mo-O",
"density": 5.432966311701586,
"density_atomic": 0.05692342407371786,
"volume": 491.88889206206227,
"volume_molar": 10.57937195099352,
"formula_full": "Dy4 Mo4 Br4 O16",
"formula_reduced": "DyMoBrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.389277215,
"spacegroup": 2
},
{
"id": "jvasp-112989",
"created_at": "2022-09-04T14:38:45.698886Z",
"updated_at": "2022-09-04T14:38:45.698907Z",
"structure_string": "Sr4 Lu8 Se16\n1.0\n4.066101 -0.000000 0.000000\n0.000000 12.470250 0.000000\n-0.000000 -0.000000 14.723941\nSr Lu Se\n4 8 16\ndirect\n0.250000 0.760692 0.333097 Sr\n0.250000 0.260692 0.166903 Sr\n0.750000 0.239308 0.666903 Sr\n0.750000 0.739308 0.833097 Sr\n0.750000 0.083243 0.402750 Lu\n0.750000 0.583243 0.097250 Lu\n0.250000 0.416757 0.902750 Lu\n0.250000 0.916757 0.597250 Lu\n0.750000 0.559949 0.610690 Lu\n0.250000 0.940051 0.110690 Lu\n0.250000 0.440051 0.389310 Lu\n0.750000 0.059949 0.889310 Lu\n0.250000 0.028336 0.284465 Se\n0.250000 0.908556 0.923891 Se\n0.250000 0.408556 0.576109 Se\n0.750000 0.471664 0.784465 Se\n0.750000 0.971664 0.715535 Se\n0.250000 0.528336 0.215535 Se\n0.750000 0.372232 0.030344 Se\n0.250000 0.704324 0.666976 Se\n0.250000 0.627768 0.969656 Se\n0.250000 0.127768 0.530344 Se\n0.750000 0.295676 0.333024 Se\n0.750000 0.795676 0.166976 Se\n0.750000 0.591444 0.423891 Se\n0.250000 0.204324 0.833024 Se\n0.750000 0.872232 0.469656 Se\n0.750000 0.091444 0.076109 Se\n",
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"elements": [
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],
"chemical_system": "Lu-Se-Sr",
"density": 6.702762869173107,
"density_atomic": 0.03750426343335338,
"volume": 746.5817866215972,
"volume_molar": 16.057216456741227,
"formula_full": "Sr4 Lu8 Se16",
"formula_reduced": "Sr(LuSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.9585830395238094,
"spacegroup": 62
}
]
}