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{
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"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.288427 0.037627 0.319547\n2.096558 4.632684 0.142486\n-0.091975 0.042321 10.161175\nH Pb C S O\n8 1 6 1 4\ndirect\n0.094630 0.616348 0.307750 H\n0.743430 0.599694 0.401963 H\n0.514731 0.196201 0.425300 H\n0.266963 0.496484 0.528357 H\n0.691825 0.197582 0.732994 H\n0.642020 0.497338 0.629642 H\n0.062031 0.600434 0.756275 H\n0.694087 0.617096 0.850360 H\n0.734801 0.932494 0.079155 Pb\n0.153905 0.260495 0.898288 C\n0.933050 0.467017 0.796696 C\n0.823249 0.325692 0.689580 C\n0.989921 0.259829 0.260102 C\n0.005238 0.466282 0.361557 C\n0.255947 0.324905 0.468698 C\n0.164383 0.074441 0.579359 S\n0.156257 0.010328 0.915105 O\n0.236847 0.009744 0.243300 O\n0.331845 0.349375 0.966654 O\n0.723274 0.348761 0.191789 O\n",
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{
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{
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"structure_string": "Na9 Zr1 P4 Cl1 O16\n1.0\n5.387292 -0.018987 0.008012\n-0.082145 9.072621 -0.002306\n-0.278110 -3.300230 8.538699\nNa Zr P Cl O\n9 1 4 1 16\ndirect\n0.532674 0.640657 0.407207 Na\n0.439636 0.979606 0.374762 Na\n0.462092 0.560831 0.024876 Na\n0.055175 0.834057 0.573738 Na\n0.455981 0.357797 0.594706 Na\n0.933714 0.183483 0.406919 Na\n0.951164 0.560772 0.817931 Na\n0.041135 0.432749 0.147493 Na\n0.529582 0.099934 0.783575 Na\n0.006749 0.000693 0.997411 Zr\n0.040313 0.207023 0.734472 P\n0.476990 0.767923 0.798879 P\n0.528379 0.246097 0.182669 P\n0.972260 0.785496 0.234254 P\n0.012782 0.504579 0.491170 Cl\n0.532104 0.596821 0.774576 O\n0.335992 0.136049 0.057389 O\n0.171302 0.348288 0.863081 O\n0.212285 0.134049 0.594378 O\n0.788674 0.250875 0.680025 O\n0.472863 0.815100 0.654347 O\n0.869146 0.650679 0.088041 O\n0.790815 0.835567 0.369651 O\n0.676722 0.877067 0.918643 O\n0.213361 0.803290 0.874250 O\n0.025889 0.942577 0.196485 O\n0.513443 0.213320 0.334871 O\n0.797543 0.201679 0.117643 O\n0.985953 0.068791 0.799196 O\n0.225226 0.739183 0.286142 O\n0.483036 0.415958 0.196209 O\n",
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{
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"structure_string": "Ba1 La1 Mn1 Ru1 O6\n1.0\n4.851417 -0.000000 2.800967\n1.617139 4.573960 2.800967\n-0.000000 -0.000000 5.601934\nBa La Mn Ru O\n1 1 1 1 6\ndirect\n0.750001 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ru\n0.754267 0.245734 0.245734 O\n0.245734 0.754266 0.754266 O\n0.754267 0.245734 0.754266 O\n0.245734 0.754266 0.245734 O\n0.245734 0.245734 0.754266 O\n0.754267 0.754266 0.245734 O\n",
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{
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"structure_string": "Na4 Sc2 P2 C2 O14\n1.0\n0.000000 5.217135 -0.005083\n6.706583 0.000000 0.000000\n0.000000 -0.056001 -9.056677\nNa Sc P C O\n4 2 2 2 14\ndirect\n0.236555 0.495722 0.220744 Na\n0.236555 0.004278 0.220744 Na\n0.763444 0.504278 0.779256 Na\n0.763444 0.995721 0.779256 Na\n0.787026 0.750000 0.360675 Sc\n0.212973 0.250000 0.639325 Sc\n0.707314 0.250000 0.423433 P\n0.292685 0.750000 0.576567 P\n0.723752 0.750000 0.077473 C\n0.276248 0.250000 0.922527 C\n0.464151 0.250000 0.824668 O\n0.202607 0.938600 0.658091 O\n0.202607 0.561400 0.658091 O\n0.820902 0.250000 0.583186 O\n0.591860 0.750000 0.564193 O\n0.408139 0.250000 0.435807 O\n0.952424 0.750000 0.138094 O\n0.797393 0.438600 0.341909 O\n0.797393 0.061400 0.341909 O\n0.535848 0.750000 0.175332 O\n0.047575 0.250000 0.861906 O\n0.316742 0.250000 0.059251 O\n0.179098 0.750000 0.416814 O\n0.683257 0.750000 0.940749 O\n",
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{
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"structure_string": "Li4 V2 Si1 Ge1 O10\n1.0\n6.470329 0.000000 0.000000\n0.000000 6.470329 -0.000000\n0.000000 -0.000000 4.503731\nLi V Si Ge O\n4 2 1 1 10\ndirect\n0.755521 0.755521 0.000000 Li\n0.755521 0.244479 0.000000 Li\n0.244479 0.755521 0.000000 Li\n0.244479 0.244479 0.000000 Li\n0.000000 0.500000 0.592392 V\n0.500000 0.000000 0.407608 V\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Ge\n0.500000 0.283662 0.258640 O\n0.500000 0.716338 0.258640 O\n0.283662 0.500000 0.741360 O\n0.204971 0.000000 0.281582 O\n0.795029 0.000000 0.281582 O\n0.000000 0.204971 0.718418 O\n0.000000 0.500000 0.223904 O\n0.500000 0.000000 0.776096 O\n0.000000 0.795029 0.718418 O\n0.716338 0.500000 0.741360 O\n",
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"structure_string": "Ba2 Al2 Si8 N10 O6\n1.0\n-0.000000 0.000000 -5.674543\n0.000000 -6.898558 2.837271\n-9.459789 0.000000 0.000000\nBa Al Si N O\n2 2 8 10 6\ndirect\n0.974355 0.948712 0.486836 Ba\n0.025645 0.051288 0.986837 Ba\n0.471161 0.942323 0.256829 Al\n0.528839 0.057678 0.756829 Al\n0.710904 0.421809 0.545902 Si\n0.289096 0.578192 0.045902 Si\n0.576469 0.655207 0.768228 Si\n0.078738 0.655207 0.768228 Si\n0.921261 0.344793 0.268228 Si\n0.702303 0.404606 0.988663 Si\n0.297697 0.595394 0.488663 Si\n0.423530 0.344793 0.268228 Si\n0.975297 0.447359 0.099674 N\n0.527938 0.552641 0.599674 N\n0.024703 0.552641 0.599674 N\n0.472062 0.447359 0.099674 N\n0.290434 0.580870 0.860432 N\n0.592267 0.184535 0.920647 N\n0.800168 0.600336 0.864692 N\n0.199832 0.399665 0.364692 N\n0.407733 0.815466 0.420647 N\n0.709566 0.419131 0.360432 N\n0.400648 0.801297 0.101010 O\n0.800377 0.106024 0.247692 O\n0.305646 0.106024 0.247692 O\n0.199622 0.893976 0.747692 O\n0.694354 0.893976 0.747692 O\n0.599352 0.198704 0.601010 O\n",
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],
"chemical_system": "Al-Ba-N-O-Si",
"density": 3.5396149035353157,
"density_atomic": 0.07561141584573403,
"volume": 370.3144516844774,
"volume_molar": 7.96459197680765,
"formula_full": "Ba2 Al2 Si8 N10 O6",
"formula_reduced": "BaAlSi4N5O3",
"formula_anonymous": "ABC3D4E5",
"energy_above_hull": 4.009332137142858,
"spacegroup": 36
},
{
"id": "jvasp-85369",
"created_at": "2022-09-04T14:37:40.311112Z",
"updated_at": "2022-09-04T14:37:40.311137Z",
"structure_string": "Zn2 Co2 P2 H2 O10\n1.0\n5.164717 0.013338 -0.915075\n-0.329739 5.471305 -0.460465\n0.014869 0.013198 7.460947\nZn Co P H O\n2 2 2 2 10\ndirect\n0.628059 0.207111 0.632416 Zn\n0.371942 0.792890 0.367586 Zn\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.554294 0.297416 0.218901 P\n0.445706 0.702586 0.781101 P\n0.113293 0.261601 0.724650 H\n0.886707 0.738401 0.275352 H\n0.731992 0.250823 0.077176 O\n0.596803 0.103990 0.363249 O\n0.037615 0.774365 0.215917 O\n0.735626 0.725810 0.871869 O\n0.378760 0.446100 0.677146 O\n0.962386 0.225637 0.784085 O\n0.621240 0.553901 0.322856 O\n0.403197 0.896012 0.636753 O\n0.264375 0.274192 0.128133 O\n0.268009 0.749179 0.922826 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Zn",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P-Zn",
"density": 3.720114397919261,
"density_atomic": 0.08531935836289166,
"volume": 210.97205072077548,
"volume_molar": 7.058352143702052,
"formula_full": "Zn2 Co2 P2 H2 O10",
"formula_reduced": "ZnCoPHO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 2.357190477777777,
"spacegroup": 2
}
]
}