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{
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"structure_string": "Zn1 H14 C9 O4\n1.0\n4.553613 0.095437 0.552346\n2.460388 4.450586 0.845314\n0.545781 0.252527 12.058698\nZn H C O\n1 14 9 4\ndirect\n0.772006 0.889473 0.831032 Zn\n0.708999 0.012416 0.373557 H\n0.813020 0.712775 0.116463 H\n0.147622 0.657501 0.190883 H\n0.528653 0.567300 0.303935 H\n0.858759 0.529172 0.374745 H\n0.021877 -0.015127 0.450950 H\n0.498409 0.057461 0.572846 H\n0.219073 0.309576 0.000066 H\n0.567885 0.236483 0.072924 H\n0.958313 0.168263 0.184877 H\n0.289800 0.114037 0.259769 H\n0.843235 0.278321 0.617283 H\n0.552708 0.638402 0.543332 H\n0.249523 0.407797 0.487467 H\n0.359213 0.653265 0.960544 C\n0.315432 0.413549 0.045071 C\n0.064795 0.540422 0.146868 C\n0.035736 0.287040 0.230228 C\n0.505249 0.254533 0.518655 C\n0.768781 0.144833 0.418272 C\n0.580848 0.422681 0.591891 C\n0.338096 0.493711 0.696472 C\n0.785394 0.401405 0.332881 C\n0.107132 0.889882 0.914971 O\n0.407764 0.307432 0.788231 O\n0.056602 0.745472 0.688894 O\n0.661378 0.610485 0.938679 O\n",
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{
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"updated_at": "2022-09-04T14:37:02.549720Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n4.887072 0.000000 0.000000\n-0.000000 6.824104 0.000000\n0.000000 0.000000 10.667337\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.887898 0.750000 0.578164 Si\n0.612101 0.750000 0.078164 Si\n0.387898 0.250000 0.921836 Si\n0.112101 0.250000 0.421836 Si\n0.064182 0.750000 0.279960 Bi\n0.435817 0.750000 0.779961 Bi\n0.564182 0.250000 0.220040 Bi\n0.935817 0.250000 0.720040 Bi\n0.253015 0.062931 0.343583 O\n0.280587 0.750000 0.072585 O\n0.219413 0.750000 0.572585 O\n0.246985 0.062931 0.843583 O\n0.246985 0.437069 0.843583 O\n0.246111 0.250000 0.062411 O\n0.753889 0.750000 0.937589 O\n0.746985 0.937068 0.656417 O\n0.753014 0.562931 0.156417 O\n0.780586 0.250000 0.427415 O\n0.719413 0.250000 0.927415 O\n0.746985 0.562931 0.656417 O\n0.253015 0.437069 0.343583 O\n0.746110 0.750000 0.437589 O\n0.753014 0.937068 0.156417 O\n0.253889 0.250000 0.562411 O\n",
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{
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"structure_string": "Li8 Mn4 F16\n1.0\n6.033606 0.000000 -0.000000\n0.000000 6.033606 0.000000\n0.000000 0.000000 8.453154\nLi Mn F\n8 4 16\ndirect\n0.000000 0.212548 0.000000 Li\n0.000000 0.787453 0.500000 Li\n0.250867 0.250867 0.625000 Li\n0.250867 0.749134 0.875000 Li\n0.212548 0.000000 0.250000 Li\n0.787453 0.000000 0.750000 Li\n0.749134 0.250867 0.375000 Li\n0.749134 0.749134 0.125000 Li\n0.777670 0.500000 0.750000 Mn\n0.500000 0.777670 0.500000 Mn\n0.500000 0.222331 0.000000 Mn\n0.222331 0.500000 0.250000 Mn\n0.759314 -0.001876 0.987007 F\n0.759314 0.001876 0.512992 F\n0.752898 0.478300 0.000844 F\n0.752898 0.521701 0.499155 F\n0.478300 0.752898 0.249156 F\n0.478300 0.247102 0.250844 F\n0.521701 0.752898 0.750844 F\n-0.001876 0.759314 0.262992 F\n0.247102 0.478300 -0.000844 F\n0.247102 0.521701 0.500844 F\n0.240687 0.001876 0.487007 F\n0.240687 -0.001876 0.012992 F\n0.001876 0.240687 0.762992 F\n-0.001876 0.240687 0.237008 F\n0.521701 0.247102 0.749155 F\n0.001876 0.759314 0.737007 F\n",
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{
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"structure_string": "V4 P4 O20\n1.0\n6.729913 -0.141096 -1.430926\n-3.682281 5.634929 -1.430926\n0.084124 0.151646 8.707561\nV P O\n4 4 20\ndirect\n0.881477 0.598555 0.266207 V\n0.332347 0.615269 0.733791 V\n0.865268 0.082347 0.233791 V\n0.848555 0.631478 0.766207 V\n0.029055 0.031860 0.569639 P\n0.709415 0.212220 0.930360 P\n0.462220 0.459416 0.430360 P\n0.281859 0.779055 0.069639 P\n0.491165 0.962013 0.815778 O\n0.925386 0.896234 0.684220 O\n0.132680 0.844970 0.959076 O\n0.653833 0.361587 0.050645 O\n0.885890 0.173602 0.040922 O\n0.853189 0.060943 0.449354 O\n0.244932 0.289339 0.677704 O\n0.094969 0.882681 0.459076 O\n0.146234 0.675387 0.184221 O\n0.423601 0.635891 0.540923 O\n0.825497 0.824205 0.157071 O\n0.074206 0.575498 0.657072 O\n0.539339 0.994932 0.177704 O\n0.212012 0.241166 0.315779 O\n0.817226 0.361632 0.822294 O\n0.310943 0.603190 0.949354 O\n0.667132 0.668425 0.842927 O\n0.611632 0.567227 0.322295 O\n0.918425 0.417132 0.342927 O\n0.611587 0.403834 0.550645 O\n",
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{
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"created_at": "2022-09-04T14:37:01.454677Z",
"updated_at": "2022-09-04T14:37:01.454702Z",
"structure_string": "Na8 Pd4 Cl16\n1.0\n9.542743 -0.000000 0.000000\n0.000000 9.542743 -0.000000\n-0.000000 0.000000 7.430865\nNa Pd Cl\n8 4 16\ndirect\n0.306811 0.693189 0.250000 Na\n0.193189 0.193189 0.250000 Na\n0.806811 0.806811 0.250000 Na\n0.693189 0.306811 0.250000 Na\n0.193189 0.806811 0.750000 Na\n0.306811 0.306811 0.750000 Na\n0.693189 0.693189 0.750000 Na\n0.806811 0.193189 0.750000 Na\n0.000000 0.500000 0.434682 Pd\n0.000000 0.500000 0.934682 Pd\n0.500000 0.000000 0.565317 Pd\n0.500000 0.000000 0.065318 Pd\n0.238731 0.554578 0.930094 Cl\n0.945421 0.738731 0.930094 Cl\n0.238731 0.445421 0.430094 Cl\n0.054579 0.261269 0.930094 Cl\n0.054579 0.738731 0.430094 Cl\n0.945421 0.261269 0.430094 Cl\n0.445421 0.238731 0.069906 Cl\n0.261269 0.054579 0.569905 Cl\n0.261269 0.945421 0.069906 Cl\n0.554578 0.761269 0.069906 Cl\n0.738731 0.054579 0.069906 Cl\n0.738731 0.945421 0.569905 Cl\n0.761269 0.445421 0.930094 Cl\n0.445421 0.761269 0.569905 Cl\n0.761269 0.554578 0.430094 Cl\n0.554578 0.238731 0.569905 Cl\n",
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{
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"structure_string": "Te4 F24\n1.0\n4.991724 0.000000 0.000000\n-0.000000 8.606093 0.000000\n0.000000 0.000000 9.475502\nTe F\n4 24\ndirect\n0.591866 0.750000 0.626962 Te\n0.091866 0.250000 0.873037 Te\n0.408133 0.250000 0.373037 Te\n0.908133 0.750000 0.126963 Te\n0.565918 0.097035 0.261200 F\n0.065919 0.902965 0.238800 F\n0.248778 0.403319 0.484152 F\n0.748778 0.596681 0.015847 F\n0.751221 0.903319 0.515847 F\n0.251222 0.096681 0.984152 F\n0.751221 0.596681 0.515847 F\n0.251222 0.403319 0.984152 F\n0.248778 0.096681 0.484152 F\n0.748778 0.903319 0.015847 F\n0.891954 0.750000 0.744600 F\n0.108045 0.250000 0.255400 F\n0.934080 0.402965 0.761200 F\n0.608045 0.750000 0.244600 F\n0.293283 0.750000 0.508542 F\n0.793283 0.250000 0.991458 F\n0.706716 0.250000 0.491458 F\n0.206717 0.750000 0.008542 F\n0.934080 0.097035 0.761200 F\n0.434081 0.902965 0.738800 F\n0.065919 0.597035 0.238800 F\n0.565918 0.402965 0.261200 F\n0.391954 0.250000 0.755400 F\n0.434081 0.597035 0.738800 F\n",
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"structure_string": "P8 Se20\n1.0\n0.000000 5.759207 0.007654\n20.371851 0.000000 0.000000\n0.000000 -2.789415 -6.420276\nP Se\n8 20\ndirect\n0.727064 0.666108 0.731745 P\n0.772938 0.166108 0.268257 P\n0.272938 0.333892 0.268256 P\n0.227064 0.833892 0.731745 P\n0.298833 0.545906 0.723934 P\n0.201169 0.045906 0.276067 P\n0.701169 0.454094 0.276067 P\n0.798833 0.954094 0.723935 P\n0.844292 0.895066 0.015024 Se\n0.634245 0.692429 0.012433 Se\n0.865758 0.192429 0.987569 Se\n0.800616 0.053197 0.267733 Se\n0.134244 0.807571 0.012432 Se\n0.699386 0.553197 0.732269 Se\n0.655711 0.395066 0.984978 Se\n0.365757 0.307571 0.987569 Se\n0.155710 0.104934 0.984978 Se\n0.430891 0.106621 0.565369 Se\n0.569111 0.893379 0.434632 Se\n0.930891 0.393379 0.565370 Se\n0.300616 0.446803 0.267732 Se\n0.069111 0.606621 0.434632 Se\n0.867133 0.806784 0.445300 Se\n0.632869 0.306784 0.554702 Se\n0.132869 0.193216 0.554702 Se\n0.367133 0.693216 0.445299 Se\n0.344291 0.604934 0.015023 Se\n0.199386 0.946803 0.732269 Se\n",
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{
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"structure_string": "Mg8 Ni4 H16\n1.0\n6.608645 3.189168 -2.865433\n-6.608645 3.189168 2.865433\n-0.007635 0.000000 6.473288\nMg Ni H\n8 4 16\ndirect\n0.776427 0.247073 0.582688 Mg\n0.247072 0.776427 0.917312 Mg\n0.223573 0.752928 0.417312 Mg\n0.752928 0.223573 0.082688 Mg\n0.968989 0.968990 0.750000 Mg\n0.031011 0.031011 0.250000 Mg\n0.468180 0.468181 0.750000 Mg\n0.531820 0.531820 0.250000 Mg\n0.349280 0.108131 0.078114 Ni\n0.108131 0.349281 0.421886 Ni\n0.650720 0.891869 0.921886 Ni\n0.891869 0.650720 0.578114 Ni\n0.890925 0.138755 0.930997 H\n0.138754 0.890926 0.569003 H\n0.308542 0.283389 0.060953 H\n0.283389 0.308542 0.439047 H\n0.691458 0.716612 0.939047 H\n0.716612 0.691459 0.560953 H\n0.464286 0.185846 0.875472 H\n0.485997 0.907977 0.696902 H\n0.535714 0.814155 0.124528 H\n0.814155 0.535714 0.375472 H\n0.514003 0.092024 0.303098 H\n0.092024 0.514003 0.196902 H\n0.861246 0.109075 0.430997 H\n0.907976 0.485998 0.803098 H\n0.185845 0.464287 0.624528 H\n0.109075 0.861246 0.069003 H\n",
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{
"id": "jvasp-101920",
"created_at": "2022-09-04T14:36:53.350117Z",
"updated_at": "2022-09-04T14:36:53.350127Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n3.920133 0.237120 0.450905\n1.440848 4.475336 0.343462\n-0.030247 0.003762 13.198553\nZn H C O\n1 14 9 4\ndirect\n0.817327 0.804785 0.826163 Zn\n0.639420 0.161092 0.394211 H\n0.820101 0.705494 0.122721 H\n0.225849 0.696502 0.168876 H\n0.578199 0.675876 0.314093 H\n0.004266 0.637427 0.354260 H\n0.067410 0.118967 0.433154 H\n0.335023 0.616973 0.503892 H\n0.170800 0.236837 0.022802 H\n0.582931 0.217104 0.068923 H\n0.888291 0.202989 0.210542 H\n0.312113 0.171155 0.250212 H\n0.430126 0.081859 0.576025 H\n0.848339 0.052177 0.616101 H\n0.763567 0.580451 0.542406 H\n0.358131 0.580351 0.961402 C\n0.311529 0.375022 0.050846 C\n0.089312 0.550371 0.144303 C\n0.041614 0.337983 0.233358 C\n0.608400 0.450638 0.517277 C\n0.797364 0.290713 0.418223 C\n0.577607 0.218861 0.601394 C\n0.375310 0.344627 0.702202 C\n0.847548 0.506364 0.330556 C\n0.089759 0.825917 0.941444 O\n0.423675 0.174597 0.782812 O\n0.142684 0.619277 0.702320 O\n0.665606 0.498280 0.908442 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.8397770632596195,
"density_atomic": 0.12329322951282387,
"volume": 227.10087253483525,
"volume_molar": 4.884405075441414,
"formula_full": "Zn1 H14 C9 O4",
"formula_reduced": "ZnH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.493676228571429,
"spacegroup": 1
},
{
"id": "jvasp-54775",
"created_at": "2022-09-04T14:36:40.499078Z",
"updated_at": "2022-09-04T14:36:40.499098Z",
"structure_string": "Sc4 H12 O12\n1.0\n-3.900416 3.900416 3.900416\n3.933589 -3.933589 3.966763\n3.933589 3.966763 -3.933589\nSc H O\n4 12 12\ndirect\n0.500000 0.000000 0.000000 Sc\n-0.000000 -0.000000 0.500000 Sc\n-0.000000 0.500000 -0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.651135 0.959711 0.691519 H\n0.348865 0.040289 0.308481 H\n0.278226 0.824036 0.452942 H\n0.825285 0.547058 0.371095 H\n0.174715 0.452942 0.628905 H\n0.721774 0.175963 0.547058 H\n0.959615 0.308481 0.268192 H\n0.545810 0.371095 0.824036 H\n0.454190 0.628905 0.175963 H\n0.691423 0.731808 0.040289 H\n0.308577 0.268192 0.959711 H\n0.040385 0.691519 0.731808 H\n0.846737 0.171257 0.672032 O\n0.153263 0.828743 0.327968 O\n0.825296 0.672032 0.500775 O\n0.174704 0.327968 0.499224 O\n0.167429 0.686895 0.856159 O\n0.324521 0.499224 0.171257 O\n0.675479 0.500775 0.828743 O\n0.688729 0.856159 0.169264 O\n0.311271 0.143841 0.830736 O\n0.480535 0.169264 0.313105 O\n0.832571 0.313105 0.143841 O\n0.519465 0.830736 0.686895 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sc",
"H",
"O"
],
"chemical_system": "H-O-Sc",
"density": 2.618645226022253,
"density_atomic": 0.11501492978553053,
"volume": 243.44665559690273,
"volume_molar": 5.235964384127822,
"formula_full": "Sc4 H12 O12",
"formula_reduced": "Sc(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.5729236785714287,
"spacegroup": 148
}
]
}