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"structure_string": "Sn2 H18 C18 N2 O8\n1.0\n6.223331 0.128707 1.397154\n1.878528 8.316528 1.655507\n0.127523 0.305817 9.423473\nSn H C N O\n2 18 18 2 8\ndirect\n0.757918 0.779280 0.524886 Sn\n0.257658 0.779474 0.024924 Sn\n0.742569 0.328001 0.189326 H\n0.891312 0.786259 0.928174 H\n0.822919 0.786563 0.124332 H\n0.516215 0.095845 -0.015038 H\n0.987699 0.517388 0.044496 H\n0.503772 0.719845 0.237135 H\n0.855504 0.970520 -0.006442 H\n0.870074 0.555083 0.757052 H\n0.610679 0.574210 0.114981 H\n0.242925 0.327920 0.689280 H\n0.488113 0.517249 0.544439 H\n0.323294 0.786259 0.624578 H\n0.355641 0.970204 0.493705 H\n0.004037 0.719574 0.737147 H\n0.391401 0.785883 0.428428 H\n0.369818 0.555316 0.257148 H\n0.016528 0.095640 0.484950 H\n0.110964 0.574022 0.614917 H\n0.430817 0.428244 0.933255 C\n0.915299 0.283842 0.141920 C\n0.910784 0.838503 0.018029 C\n0.003397 0.117488 0.162234 C\n0.346528 0.150862 0.031328 C\n0.051698 0.386618 0.064011 C\n0.273938 0.320512 0.011966 C\n0.859277 0.013312 0.264543 C\n0.461632 0.639759 0.179777 C\n0.774311 0.320339 0.511933 C\n0.552083 0.386478 0.563971 C\n0.415650 0.283733 0.641886 C\n0.503695 0.117373 0.662217 C\n0.846852 0.150684 0.531316 C\n0.931207 0.428053 0.433204 C\n0.961905 0.639546 0.679724 C\n0.410989 0.838194 0.518204 C\n0.359485 0.013271 0.764538 C\n0.213714 0.050274 0.101589 N\n0.714001 0.050119 0.601587 N\n0.468834 0.882886 0.843352 O\n0.834767 0.582759 0.400116 O\n0.155636 0.055714 0.779402 O\n0.632220 0.369108 0.901764 O\n0.968763 0.882882 0.343245 O\n0.655423 0.055703 0.279486 O\n0.132605 0.368903 0.401713 O\n0.334351 0.582940 0.900191 O\n",
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{
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"structure_string": "H10 C12 S2 N2 O2\n1.0\n3.900341 0.009693 -0.805156\n-1.060863 7.612435 -2.720235\n-0.146508 -0.031679 9.559693\nH C S N O\n10 12 2 2 2\ndirect\n0.579257 0.809193 0.910429 H\n0.079253 0.309193 0.410428 H\n0.269919 0.304896 0.857548 H\n0.769919 0.804898 0.357548 H\n0.323646 0.089384 0.012901 H\n0.823649 0.589385 0.512901 H\n0.354692 0.624553 0.748944 H\n0.854690 0.124552 0.248943 H\n0.797441 0.466843 0.783217 H\n0.297443 0.966844 0.283218 H\n0.509054 0.140430 0.504031 C\n0.009059 0.640430 0.004031 C\n0.107601 0.208071 0.305427 C\n0.607604 0.708071 0.805427 C\n0.635920 -0.003517 0.551354 C\n0.135923 0.496483 0.051354 C\n0.730887 0.837908 0.472535 C\n0.189491 0.293844 0.197518 C\n0.230887 0.337907 0.972534 C\n0.763337 0.722845 0.556574 C\n0.263336 0.222844 0.056574 C\n0.689492 0.793844 0.697519 C\n0.096424 0.504498 0.229633 S\n0.596422 0.004497 0.729632 S\n0.848123 0.596842 0.853139 N\n0.348120 0.096842 0.353140 N\n0.025191 0.791571 0.100679 O\n0.525181 0.291570 0.600679 O\n",
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{
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"structure_string": "Al1 H8 C5 Cl1 O5\n1.0\n5.254432 -0.126352 0.507822\n1.429944 5.227233 0.911337\n-0.281040 -0.172319 7.178374\nAl H C Cl O\n1 8 5 1 5\ndirect\n0.179051 0.679716 0.395673 Al\n0.568277 0.210868 0.601001 H\n0.757903 0.915518 0.696508 H\n0.466526 0.885905 0.966474 H\n0.201514 0.108920 0.852321 H\n0.459203 0.446566 0.848193 H\n0.682051 0.237797 0.001625 H\n0.742661 0.954463 0.302948 H\n0.975797 0.109464 0.222570 H\n0.554057 0.028992 0.679238 C\n0.413671 0.063479 0.870677 C\n0.291073 0.376209 0.110822 C\n0.425581 0.901756 0.555088 C\n0.479541 0.280233 0.955866 C\n0.945423 0.433678 0.542956 Cl\n0.271493 0.760981 0.623369 O\n0.378703 0.506352 0.223618 O\n0.063219 0.348767 0.123360 O\n0.455462 0.920566 0.375616 O\n0.936125 0.942845 0.279771 O\n",
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{
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"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n6.041565 -0.001021 0.067901\n3.083696 5.195318 0.067901\n0.057299 0.032616 9.952341\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.663106 0.663106 0.898251 Li\n0.012211 0.012212 0.995985 Li\n0.008044 0.008044 0.496593 Li\n0.330913 0.330913 0.390720 Li\n0.832313 0.339133 0.216277 Ti\n0.339134 0.832313 0.216277 Ti\n0.162042 0.162043 0.721345 Ti\n0.672808 0.672808 0.496368 Mn\n0.336208 0.336208 0.002922 Mn\n0.185046 0.643230 0.710580 Nb\n0.833090 0.833090 0.214233 Nb\n0.643230 0.185046 0.710580 Nb\n0.160456 0.160456 0.107082 O\n0.690430 0.163522 0.102588 O\n0.313008 0.313009 0.593263 O\n0.026761 0.476831 0.826933 O\n0.476830 0.026762 0.826933 O\n0.844521 0.844521 0.593967 O\n0.511085 0.969197 0.330557 O\n0.517646 0.517646 0.325901 O\n0.318545 0.838520 0.604004 O\n-0.000391 -0.000390 0.816590 O\n0.003400 0.003401 0.317348 O\n0.667848 0.667847 0.104165 O\n0.481923 0.481924 0.851193 O\n0.838520 0.318545 0.604004 O\n0.969198 0.511085 0.330557 O\n0.163522 0.690430 0.102588 O\n",
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"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n4.931558 -0.000000 0.000000\n0.000000 6.279741 0.000000\n-0.000000 -0.000000 8.595314\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.521684 0.260260 0.734137 Li\n0.521684 0.739739 0.734137 Li\n0.910072 0.500000 0.927068 Li\n0.410072 0.000000 0.072932 Li\n0.021684 0.760260 0.265863 Li\n0.021684 0.239740 0.265863 Li\n0.519179 0.500000 0.359100 Fe\n0.019179 0.000000 0.640900 Fe\n0.029715 0.500000 0.584621 P\n0.529716 0.000000 0.415379 P\n0.947749 0.000000 0.968023 C\n0.447748 0.500000 0.031976 C\n0.933098 0.500000 0.411325 O\n0.343985 0.500000 0.584619 O\n0.416260 0.805459 0.324673 O\n0.416260 0.194540 0.324673 O\n0.653740 0.500000 0.126929 O\n0.200892 0.500000 0.081120 O\n0.916260 0.305460 0.675327 O\n0.503833 0.500000 0.883930 O\n0.700892 0.000000 0.918879 O\n0.153740 0.000000 0.873070 O\n0.916260 0.694540 0.675327 O\n0.433098 0.000000 0.588675 O\n0.003832 0.000000 0.116069 O\n0.843985 0.000000 0.415381 O\n",
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"structure_string": "Li4 Fe2 B2 As2 O14\n1.0\n6.232686 -0.000000 0.000000\n0.000000 5.066615 0.310448\n-0.000000 0.046460 8.624091\nLi Fe B As O\n4 2 2 2 14\ndirect\n0.022282 0.768857 0.804264 Li\n0.477718 0.768857 0.804264 Li\n0.522283 0.231144 0.195736 Li\n0.977718 0.231144 0.195736 Li\n0.250000 0.208039 0.681233 Fe\n0.750000 0.791961 0.318767 Fe\n0.250000 0.270465 0.951366 B\n0.750000 0.729536 0.048634 B\n0.750000 0.282470 0.570783 As\n0.250000 0.717531 0.429217 As\n0.750000 0.531240 0.173659 O\n0.045073 0.819574 0.304810 O\n0.454928 0.819574 0.304810 O\n0.750000 0.141410 0.395267 O\n0.250000 0.379069 0.474474 O\n0.750000 0.620932 0.525526 O\n0.250000 0.026660 0.880687 O\n0.545073 0.180426 0.695190 O\n0.954928 0.180426 0.695190 O\n0.250000 0.468761 0.826341 O\n0.750000 0.973341 0.119313 O\n0.750000 0.693066 0.898807 O\n0.250000 0.858591 0.604733 O\n0.250000 0.306935 0.101194 O\n",
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"created_at": "2022-09-04T14:38:36.214018Z",
"updated_at": "2022-09-04T14:38:36.214044Z",
"structure_string": "Gd1 H9 C5 N2 O8\n1.0\n6.475040 0.109364 1.831058\n2.503610 5.972440 1.831058\n0.132487 0.089742 6.587188\nGd H C N O\n1 9 5 2 8\ndirect\n0.052329 0.947671 0.000000 Gd\n0.969312 0.030688 0.500001 H\n0.618407 0.754018 0.101328 H\n0.245982 0.381592 0.898673 H\n0.844369 0.594925 0.396919 H\n0.405075 0.155631 0.603082 H\n0.552933 0.696830 0.524013 H\n0.303170 0.447067 0.475988 H\n0.604268 0.425190 0.820333 H\n0.574810 0.395732 0.179668 H\n0.574364 0.243027 0.300760 C\n0.756973 0.425635 0.699241 C\n0.115384 0.405536 0.048056 C\n0.594464 0.884616 0.951945 C\n0.124380 0.875620 0.500000 C\n0.716962 0.586332 0.526680 N\n0.413668 0.283038 0.473321 N\n0.214719 0.795829 0.666953 O\n0.204171 0.785281 0.333048 O\n0.950737 0.281895 0.729158 O\n0.718104 0.049263 0.270843 O\n0.420703 0.935516 0.874915 O\n0.064484 0.579297 0.125086 O\n0.737440 0.971848 0.868632 O\n0.028151 0.262560 0.131369 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Gd",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Gd-H-N-O",
"density": 2.5311461883265567,
"density_atomic": 0.09965725667905034,
"volume": 250.8598052273641,
"volume_molar": 6.042852232421482,
"formula_full": "Gd1 H9 C5 N2 O8",
"formula_reduced": "GdH9C5(NO4)2",
"formula_anonymous": "AB2C5D8E9",
"energy_above_hull": 4.53038512,
"spacegroup": 5
},
{
"id": "jvasp-119549",
"created_at": "2022-09-04T14:38:35.386989Z",
"updated_at": "2022-09-04T14:38:35.387016Z",
"structure_string": "Li1 V1 Cr1 P4 O14\n1.0\n4.576259 -0.005905 -1.461799\n-0.104196 7.938473 -0.034037\n-0.052974 -0.009015 6.939679\nLi V Cr P O\n1 1 1 4 14\ndirect\n0.838735 0.369713 0.321587 Li\n0.221380 0.507757 0.730432 V\n0.785987 0.999245 0.272798 Cr\n0.402046 0.176759 0.515347 P\n0.204836 0.780934 0.090522 P\n0.779552 0.277403 0.908480 P\n0.606330 0.686465 0.482326 P\n0.837647 0.547972 0.515207 O\n0.730977 0.862422 0.488354 O\n0.616495 0.188586 0.391983 O\n0.394424 0.936506 0.093845 O\n0.390582 0.645365 0.257974 O\n0.588490 0.141698 0.749262 O\n0.258567 0.350387 0.514494 O\n0.424527 0.670969 0.628423 O\n0.880139 0.190796 0.112420 O\n0.181070 0.034508 0.458399 O\n0.130164 0.676789 0.894026 O\n0.037085 0.330703 0.835669 O\n0.590575 0.430396 0.921187 O\n0.924373 0.816601 0.140096 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 3.0225773278166055,
"density_atomic": 0.0835035229192669,
"volume": 251.48639561355125,
"volume_molar": 7.211840350523106,
"formula_full": "Li1 V1 Cr1 P4 O14",
"formula_reduced": "LiVCr(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy_above_hull": 3.2397215523809524,
"spacegroup": 1
}
]
}