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{
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{
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{
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"updated_at": "2022-09-04T14:38:31.064656Z",
"structure_string": "Cu2 Sb2 Mo4 O16\n1.0\n-4.915130 0.000339 -0.000047\n-0.000367 -5.596019 0.001571\n2.457375 2.098667 10.769922\nCu Sb Mo O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.500000 Cu\n0.499999 -0.000000 0.500000 Cu\n0.198293 0.749998 -0.000002 Sb\n0.801707 0.250002 0.000002 Sb\n0.605366 0.719772 0.725428 Mo\n0.879922 0.780230 0.274566 Mo\n0.394633 0.280227 0.274571 Mo\n0.120077 0.219770 0.725434 Mo\n0.211730 0.210800 0.579182 O\n0.433315 0.512427 0.792778 O\n0.632534 0.289198 0.420818 O\n0.367465 0.710802 0.579181 O\n0.120377 0.460298 0.322652 O\n0.962245 0.620507 0.104842 O\n0.566685 0.487572 0.207222 O\n0.142600 0.120513 0.104842 O\n0.879622 0.539701 0.677348 O\n0.037755 0.379492 0.895157 O\n0.640542 0.987574 0.207225 O\n0.788269 0.789199 0.420818 O\n0.359457 0.012425 0.792774 O\n0.202269 0.960296 0.322650 O\n0.797731 0.039704 0.677350 O\n0.857399 0.879487 0.895157 O\n",
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{
"id": "jvasp-119247",
"created_at": "2022-09-04T14:38:49.965618Z",
"updated_at": "2022-09-04T14:38:49.965636Z",
"structure_string": "Mn6 Al6 O18\n1.0\n5.947356 -0.010113 -0.000200\n-3.606761 4.729594 0.000473\n-0.000067 -0.000636 10.545013\nMn Al O\n6 6 18\ndirect\n0.658625 0.990075 0.491803 Mn\n0.679538 0.679572 0.016802 Mn\n0.009920 0.341386 0.991796 Mn\n0.990077 0.658603 0.491822 Mn\n0.320429 0.320454 0.516801 Mn\n0.341387 0.009927 0.991833 Mn\n0.027818 0.027866 0.260148 Al\n0.972169 0.972145 0.760149 Al\n0.335595 0.644622 0.239045 Al\n0.355373 0.664416 0.739041 Al\n0.644802 0.335609 0.238991 Al\n0.664382 0.355198 0.738990 Al\n0.003121 0.431706 0.821479 O\n0.046385 0.291624 0.163877 O\n0.953336 0.708252 0.663879 O\n0.296211 0.296099 0.694127 O\n0.291734 0.046668 0.163889 O\n0.568334 0.996875 0.321480 O\n0.630399 0.630547 0.842101 O\n0.996945 0.568285 0.321515 O\n0.596582 0.254466 0.547830 O\n0.431676 0.003061 0.821514 O\n0.929243 0.929207 0.433639 O\n0.070775 0.070779 0.933641 O\n0.403376 0.745507 0.047932 O\n0.703892 0.703793 0.194126 O\n0.254505 0.596604 0.547929 O\n0.745512 0.403430 0.047824 O\n0.369464 0.369597 0.342105 O\n0.708390 0.953609 0.663887 O\n",
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{
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"created_at": "2022-09-04T14:38:26.373781Z",
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"structure_string": "Li3 Ti3 Co3 F18\n1.0\n8.624911 -0.000000 0.000000\n-4.312455 7.469393 0.000000\n-0.000000 -0.000000 4.598238\nLi Ti Co F\n3 3 3 18\ndirect\n0.683268 0.000000 0.500000 Li\n0.000000 0.683268 0.500000 Li\n0.316732 0.316732 0.500000 Li\n0.338882 0.000000 -0.000000 Ti\n0.000000 0.338882 -0.000000 Ti\n0.661118 0.661118 -0.000000 Ti\n0.333334 0.666666 0.497672 Co\n0.666667 0.333333 0.502329 Co\n0.000000 0.000000 0.000000 Co\n0.122078 0.886826 0.244079 F\n0.772356 0.561727 0.249363 F\n0.210629 0.438273 0.750638 F\n0.789371 0.227644 0.249363 F\n0.438273 0.210629 0.249363 F\n0.886826 0.122078 0.755922 F\n0.877922 0.764748 0.755922 F\n0.235252 0.113174 0.755922 F\n0.554260 0.450390 0.752437 F\n0.113174 0.235252 0.244079 F\n0.896130 0.445740 0.752437 F\n0.227644 0.789371 0.750638 F\n0.445740 0.896130 0.247563 F\n0.549610 0.103870 0.752437 F\n0.450390 0.554260 0.247563 F\n0.103870 0.549610 0.247563 F\n0.764748 0.877922 0.244079 F\n0.561727 0.772356 0.750638 F\n",
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{
"id": "jvasp-11974",
"created_at": "2022-09-04T14:36:50.164685Z",
"updated_at": "2022-09-04T14:36:50.164698Z",
"structure_string": "Nb6 Co18\n1.0\n4.708322 0.000000 0.000000\n-2.354162 4.077527 -0.000000\n0.000000 0.000000 15.429123\nNb Co\n6 18\ndirect\n0.333333 0.666668 0.671034 Nb\n0.000000 0.000000 0.398621 Nb\n0.000000 0.000000 0.588004 Nb\n0.000000 0.000000 0.898621 Nb\n0.666667 0.333333 0.171034 Nb\n0.000000 0.000000 0.088004 Nb\n0.999837 0.499919 0.498436 Co\n0.666667 0.333333 0.623737 Co\n0.499918 0.500082 0.998435 Co\n0.164883 0.329765 0.249906 Co\n0.333333 0.666668 0.123737 Co\n0.333333 0.666668 0.851405 Co\n0.500082 0.000163 0.498436 Co\n0.835117 0.670236 0.749906 Co\n0.666667 0.333333 0.872172 Co\n0.670236 0.835118 0.249906 Co\n0.333333 0.666668 0.372172 Co\n0.164883 0.835118 0.249906 Co\n0.329764 0.164883 0.749906 Co\n0.666667 0.333333 0.351405 Co\n0.835117 0.164883 0.749906 Co\n0.499919 0.999838 0.998435 Co\n0.000163 0.500082 0.998435 Co\n0.500082 0.499919 0.498436 Co\n",
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{
"id": "jvasp-55618",
"created_at": "2022-09-04T14:36:44.956199Z",
"updated_at": "2022-09-04T14:36:44.956222Z",
"structure_string": "Sr4 Lu2 Bi2 O12\n1.0\n0.000000 5.891334 0.002603\n5.998500 0.000000 0.000000\n0.000000 -5.881086 -8.384524\nSr Lu Bi O\n4 2 2 12\ndirect\n0.239679 0.542923 0.250078 Sr\n0.760320 0.042923 0.249922 Sr\n0.239679 0.957077 0.750078 Sr\n0.760319 0.457077 0.749922 Sr\n0.500000 0.500000 0.000000 Lu\n0.499999 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Bi\n-0.000001 0.500000 0.500000 Bi\n0.663103 0.470570 0.252579 O\n0.336897 0.970570 0.247421 O\n0.155035 0.709570 0.952312 O\n0.844963 0.209570 0.547688 O\n0.844963 0.290430 0.047688 O\n0.755774 0.794502 0.047033 O\n0.244224 0.205498 0.952967 O\n0.755774 0.705498 0.547033 O\n0.663102 0.029430 0.752579 O\n0.244225 0.294502 0.452967 O\n0.155036 0.790430 0.452312 O\n0.336896 0.529430 0.747421 O\n",
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{
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"structure_string": "Sm2 Mn3 Cu9 P7\n1.0\n3.791625 -0.000000 0.000000\n-0.000000 8.345582 4.708644\n-0.000000 0.160901 9.451504\nSm Mn Cu P\n2 3 9 7\ndirect\n0.000000 0.670528 0.663729 Sm\n0.500001 0.329162 0.337344 Sm\n0.500001 0.790170 0.118869 Mn\n0.500001 0.136392 0.081831 Mn\n0.500001 0.065021 0.816706 Mn\n0.500001 0.421904 0.613775 Cu\n0.500001 0.958727 0.425490 Cu\n0.500001 0.612296 0.961277 Cu\n0.000000 0.888845 0.266030 Cu\n0.000000 0.286136 0.834774 Cu\n0.000000 0.048561 0.572366 Cu\n0.000000 0.381961 0.050058 Cu\n0.000000 0.570336 0.384385 Cu\n0.000000 0.832622 0.882288 Cu\n0.500001 0.416385 0.877688 P\n0.000000 0.585533 0.130141 P\n0.000000 0.124299 0.284922 P\n0.000000 0.278179 0.595391 P\n0.500001 0.883978 0.712243 P\n0.500001 0.711114 0.407991 P\n0.000000 0.007846 -0.017304 P\n",
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"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.225266 0.000000 0.000000\n-1.612633 2.793205 -0.000325\n0.000000 -0.004148 32.877324\nMo W Se S\n2 2 2 6\ndirect\n0.333489 0.666975 0.089969 Mo\n0.666662 0.333320 0.279463 Mo\n0.333437 0.666870 0.468520 W\n0.666417 0.332830 0.664966 W\n0.333126 0.666250 0.717259 Se\n0.333037 0.666072 0.612608 Se\n0.333285 0.666568 0.326780 S\n0.666543 0.333081 0.042683 S\n0.666746 0.333487 0.420953 S\n0.667120 0.334238 0.137296 S\n0.666817 0.333629 0.516110 S\n0.333333 0.666666 0.232142 S\n",
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"structure_string": "Ga1 Sb3 Pb4 O13\n1.0\n6.487679 -0.004323 3.649162\n2.132247 6.127277 3.649162\n-0.006085 -0.004323 7.443542\nGa Sb Pb O\n1 3 4 13\ndirect\n0.499489 0.499490 0.499489 Ga\n0.001050 0.499789 0.499788 Sb\n0.499789 0.499789 0.001050 Sb\n0.499788 0.001050 0.499788 Sb\n0.997330 0.997332 0.997329 Pb\n0.505200 0.998309 0.998307 Pb\n0.998308 0.998309 0.505199 Pb\n0.998308 0.505202 0.998307 Pb\n0.178846 0.573234 0.178846 O\n0.178846 0.178847 0.573233 O\n0.571210 0.571211 0.176993 O\n0.573233 0.178847 0.178846 O\n0.176993 0.571211 0.571210 O\n0.426701 0.426702 0.826077 O\n0.823733 0.424806 0.823733 O\n0.823734 0.823735 0.424804 O\n0.571210 0.176994 0.571210 O\n0.424805 0.823735 0.823733 O\n0.826077 0.426702 0.426701 O\n0.426701 0.826078 0.426701 O\n0.123646 0.123646 0.123646 O\n",
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"created_at": "2022-09-04T14:36:58.102790Z",
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"structure_string": "Dy6 Ta2 O14\n1.0\n5.265837 3.768722 0.000000\n-5.265837 3.768722 0.000000\n0.000000 0.000000 7.461330\nDy Ta O\n6 2 14\ndirect\n0.535850 0.999664 0.508723 Dy\n0.000336 0.464150 0.491277 Dy\n0.467213 0.467213 0.750000 Dy\n0.532787 0.532787 0.250000 Dy\n0.464150 0.000336 0.008723 Dy\n0.999664 0.535850 0.991277 Dy\n0.001738 0.001738 0.250000 Ta\n0.998261 0.998261 0.750000 Ta\n0.309451 0.052473 0.294088 O\n0.947527 0.690548 0.705912 O\n0.629381 0.370619 0.000000 O\n0.917279 0.671459 0.274604 O\n0.328540 0.082721 0.725395 O\n0.082721 0.328540 0.774604 O\n0.052473 0.309451 0.205912 O\n0.370619 0.629381 0.500000 O\n0.690548 0.947527 0.794088 O\n0.638796 0.361203 0.500000 O\n0.361203 0.638796 0.000000 O\n0.068986 0.931014 0.000000 O\n0.671459 0.917279 0.225395 O\n0.931014 0.068986 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:19.205931Z",
"updated_at": "2022-09-04T14:38:19.205956Z",
"structure_string": "K4 Si2 As4\n1.0\n5.892831 0.000000 -2.510670\n-1.283723 6.144994 -3.013044\n-0.008131 0.050074 8.151825\nK Si As\n4 2 4\ndirect\n0.856346 0.018339 0.712693 K\n0.356347 0.694353 0.712694 K\n0.643653 0.305646 0.287307 K\n0.143654 0.981660 0.287307 K\n0.250000 0.500000 0.000000 Si\n0.750000 0.500000 0.000000 Si\n0.602379 0.772262 0.204759 As\n0.102379 0.432496 0.204759 As\n0.897621 0.567503 0.795242 As\n0.397621 0.227737 0.795242 As\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Si",
"As"
],
"chemical_system": "As-K-Si",
"density": 2.8725822227682025,
"density_atomic": 0.03377076473148492,
"volume": 296.11411170315813,
"volume_molar": 17.832408616987816,
"formula_full": "K4 Si2 As4",
"formula_reduced": "K2SiAs2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.1610436199999996,
"spacegroup": 72
}
]
}