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{
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{
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{
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"structure_string": "Ta6 Fe16 Si7\n1.0\n6.861847 -0.000000 3.961689\n2.287282 6.469410 3.961689\n-0.000000 -0.000000 7.923377\nTa Fe Si\n6 16 7\ndirect\n0.796826 0.796826 0.203174 Ta\n0.203174 0.796826 0.796826 Ta\n0.203174 0.796826 0.203174 Ta\n0.796826 0.203174 0.796826 Ta\n0.203174 0.203174 0.796826 Ta\n0.796826 0.203174 0.203174 Ta\n0.172923 0.172923 0.481232 Fe\n0.827077 0.827077 0.827077 Fe\n0.827077 0.827077 0.518768 Fe\n0.380257 0.380257 0.380257 Fe\n0.619743 0.619743 0.140772 Fe\n0.140772 0.619743 0.619743 Fe\n0.619743 0.140772 0.619743 Fe\n0.859228 0.380257 0.380257 Fe\n0.380257 0.859228 0.380257 Fe\n0.172923 0.481232 0.172923 Fe\n0.481232 0.172923 0.172923 Fe\n0.619743 0.619743 0.619743 Fe\n0.518768 0.827077 0.827077 Fe\n0.380257 0.380257 0.859228 Fe\n0.172923 0.172923 0.172923 Fe\n0.827077 0.518768 0.827077 Fe\n0.500000 0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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"created_at": "2022-09-04T14:38:43.130181Z",
"updated_at": "2022-09-04T14:38:43.130208Z",
"structure_string": "Ti1 H24 C13 O4\n1.0\n4.892578 0.018107 0.447287\n0.107315 6.342959 1.737824\n0.310317 0.350223 11.456363\nTi H C O\n1 24 13 4\ndirect\n0.943160 0.943092 0.843950 Ti\n0.542461 0.493762 0.170733 H\n0.482956 0.360270 0.064602 H\n0.708789 0.248836 0.503259 H\n0.972553 0.420013 0.106060 H\n0.407679 0.409381 0.509004 H\n0.294183 0.215673 0.326096 H\n0.934638 0.219820 0.345018 H\n0.838552 0.333970 0.864894 H\n0.183621 0.059392 0.135114 H\n0.235961 0.895300 0.281355 H\n0.066033 0.603706 0.769513 H\n0.036887 0.561459 0.208525 H\n0.669371 0.064076 0.211474 H\n0.806114 0.822441 0.194113 H\n0.843076 0.136722 0.010975 H\n0.926684 0.428224 0.632473 H\n0.642818 0.604715 0.628137 H\n0.069103 0.741424 0.476046 H\n0.159545 0.257637 0.927577 H\n0.116650 0.835371 0.637902 H\n0.642994 0.935523 0.434831 H\n0.512024 0.737539 0.383171 H\n0.378848 0.751354 0.739248 H\n0.997639 0.559039 0.397952 H\n0.398577 0.485519 0.105427 C\n0.811130 0.933410 0.249455 C\n0.112368 0.430281 0.172045 C\n0.112701 0.220596 0.276877 C\n0.102138 0.021315 0.232531 C\n0.702432 0.819192 0.383560 C\n0.427445 0.691797 0.002263 C\n0.766665 0.509785 0.576331 C\n0.584349 0.339643 0.557694 C\n0.480953 0.181348 0.677900 C\n0.157597 0.762590 0.733593 C\n0.957252 0.202206 0.919697 C\n0.901205 0.656905 0.455260 C\n0.676507 0.744312 0.958430 O\n0.667114 0.067289 0.741096 O\n0.221198 0.801067 0.964555 O\n0.230395 0.161849 0.712535 O\n",
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"structure_string": "Li14 I2 N4\n1.0\n6.861212 -0.000000 3.961323\n2.287070 6.468812 3.961323\n0.000000 0.000000 7.922644\nLi I N\n14 2 4\ndirect\n0.642895 0.642895 0.107104 Li\n0.892895 0.357105 0.892894 Li\n0.892895 0.892895 0.357104 Li\n0.357105 0.357105 0.892895 Li\n0.357105 0.892895 0.357104 Li\n0.107105 0.642895 0.107105 Li\n0.642895 0.107105 0.642895 Li\n0.642895 0.107105 0.107105 Li\n0.107105 0.107105 0.642895 Li\n0.357105 0.892895 0.892894 Li\n0.892895 0.357105 0.357104 Li\n0.625000 0.625000 0.624999 Li\n0.375000 0.375000 0.375000 Li\n0.107105 0.642895 0.642895 Li\n0.875000 0.875000 0.874999 I\n0.125000 0.125000 0.125000 I\n0.000000 0.500000 -0.000000 N\n0.500000 0.000000 -0.000000 N\n-0.000000 -0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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"created_at": "2022-09-04T14:38:45.824200Z",
"updated_at": "2022-09-04T14:38:45.824225Z",
"structure_string": "Zr3 Ti2 Pb5 O15\n1.0\n14.622119 -0.021248 0.167888\n13.507183 5.600253 0.167888\n-0.047649 -0.009450 4.277183\nZr Ti Pb O\n3 2 5 15\ndirect\n0.110952 0.110952 0.529232 Zr\n0.903573 0.903571 0.529205 Zr\n0.507264 0.507263 0.526715 Zr\n0.709605 0.709604 0.518076 Ti\n0.304888 0.304888 0.518075 Ti\n0.007127 0.007127 0.963683 Pb\n0.610856 0.610855 0.968174 Pb\n0.210485 0.210485 0.974519 Pb\n0.803881 0.803880 0.974586 Pb\n0.403404 0.403403 0.968261 Pb\n0.507353 0.007263 0.605702 O\n0.898515 0.424602 0.601451 O\n0.306536 0.811211 0.600166 O\n0.203176 0.708321 0.600156 O\n0.589852 0.116260 0.601472 O\n0.007263 0.507353 0.605702 O\n0.304048 0.304048 0.102167 O\n0.811212 0.306536 0.600166 O\n0.507349 0.507348 0.061519 O\n0.902755 0.902753 0.062858 O\n0.116260 0.589852 0.601472 O\n0.710598 0.710597 0.102160 O\n0.111927 0.111927 0.062876 O\n0.424603 0.898514 0.601451 O\n0.708321 0.203176 0.600156 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.772608563031685,
"density_atomic": 0.07111922359031574,
"volume": 351.5223977136364,
"volume_molar": 8.467669437296884,
"formula_full": "Zr3 Ti2 Pb5 O15",
"formula_reduced": "Zr3Ti2(PbO3)5",
"formula_anonymous": "A2B3C5D15",
"energy_above_hull": 2.8586242706666662,
"spacegroup": 35
},
{
"id": "jvasp-28838",
"created_at": "2022-09-04T14:36:43.277813Z",
"updated_at": "2022-09-04T14:36:43.277842Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.345207 0.000005 -0.000013\n-1.672599 2.897036 0.000054\n-0.000136 0.000585 36.271147\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.666669 0.333340 0.415297 Te\n0.666670 0.333336 0.520151 Te\n0.333337 0.666673 0.467740 Mo\n0.333337 0.666672 0.099626 W\n0.666678 0.333359 0.275182 W\n0.666647 0.333298 0.660397 W\n0.333344 0.666682 0.321392 Se\n0.333312 0.666619 0.706554 Se\n0.333352 0.666711 0.228968 Se\n0.333318 0.666643 0.614163 Se\n0.666686 0.333376 0.057581 S\n0.666651 0.333297 0.141697 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 6.059153265602581,
"density_atomic": 0.034138363080061046,
"volume": 351.5107028376752,
"volume_molar": 17.64039109279176,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 4.1221570750000005,
"spacegroup": 156
}
]
}