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"structure_string": "Ti6 Bi8 O24\n1.0\n5.450845 0.000000 0.000000\n0.000000 5.406039 -0.899317\n0.000000 0.006005 16.734348\nTi Bi O\n6 8 24\ndirect\n0.003678 0.327545 0.743569 Ti\n0.503677 0.083977 0.256431 Ti\n0.496322 0.827545 0.743569 Ti\n0.996322 0.583977 0.256431 Ti\n0.500000 0.965112 -0.000000 Ti\n0.000000 0.465112 -0.000000 Ti\n0.503198 0.434088 0.867752 Bi\n0.980415 0.796869 0.577840 Bi\n0.480415 0.719029 0.422160 Bi\n0.519584 0.296869 0.577840 Bi\n0.003199 0.066337 0.132248 Bi\n0.996801 0.934088 0.867752 Bi\n0.019584 0.219029 0.422160 Bi\n0.496801 0.566337 0.132248 Bi\n0.245816 -0.005741 0.502160 O\n0.924298 0.475800 0.117168 O\n0.075701 0.358632 0.882832 O\n0.254183 0.494259 0.502159 O\n0.745816 -0.007901 0.497841 O\n0.698559 0.765473 0.249766 O\n0.747908 0.675713 0.979670 O\n0.301440 0.515707 0.750234 O\n0.801440 0.265473 0.249766 O\n0.198559 0.015706 0.750234 O\n0.221071 0.825562 0.220392 O\n0.778929 0.605170 0.779608 O\n0.278929 0.325562 0.220392 O\n0.721070 0.105170 0.779608 O\n0.442906 0.135389 0.362001 O\n0.557093 0.773388 0.637999 O\n0.057093 0.635389 0.362001 O\n0.942906 0.273388 0.637999 O\n0.575701 0.975800 0.117168 O\n0.424298 0.858632 0.882832 O\n0.752090 0.175713 0.979670 O\n0.247909 0.196044 0.020330 O\n0.252091 0.696044 0.020330 O\n0.754183 0.492100 0.497840 O\n",
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{
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"structure_string": "Mn4 Si2 P8 O28\n1.0\n5.029836 0.000068 -0.000005\n-2.515092 8.312516 -2.012869\n0.000052 -0.008855 12.429844\nMn Si P O\n4 2 8 28\ndirect\n0.091843 0.491377 0.631270 Mn\n0.400998 0.491394 0.131270 Mn\n0.599756 0.507272 0.867876 Mn\n0.908908 0.507275 0.367889 Mn\n0.157791 0.999327 0.749585 Si\n0.842949 0.999329 0.249579 Si\n0.692531 0.730317 0.586693 P\n0.039206 0.730318 0.086690 P\n0.487448 0.240207 0.629247 P\n0.754181 0.240221 0.129253 P\n0.513318 0.758451 0.369916 P\n0.246567 0.758449 0.869912 P\n0.308236 0.268325 0.412463 P\n0.961516 0.268334 0.912466 P\n0.484000 0.274575 0.113791 O\n0.129992 0.819983 0.987611 O\n0.309348 0.178667 0.511547 O\n0.610487 0.621953 0.299730 O\n-0.012153 0.376726 0.199431 O\n0.390288 0.376713 0.699424 O\n0.012902 0.621946 0.799729 O\n0.032831 0.131109 0.825833 O\n0.791985 0.274564 0.613787 O\n0.901090 0.867518 0.673331 O\n0.967839 0.867524 0.173320 O\n0.099700 0.131105 0.325826 O\n0.779762 0.590861 0.046431 O\n0.188229 0.407774 0.452717 O\n0.220977 0.407784 0.952716 O\n0.812521 0.590862 0.546436 O\n0.284422 0.695525 0.132661 O\n0.588256 0.303122 0.366499 O\n0.716300 0.303132 0.866498 O\n0.412511 0.695519 0.632655 O\n0.870748 0.178684 0.011553 O\n0.691436 0.819987 0.487615 O\n0.387639 0.080459 0.671814 O\n0.306531 0.918204 0.827353 O\n0.613105 0.918206 0.327356 O\n0.694227 0.080469 0.171816 O\n0.516743 0.724090 0.885377 O\n0.208785 0.724085 0.385385 O\n",
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{
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"created_at": "2022-09-04T14:35:50.947178Z",
"updated_at": "2022-09-04T14:35:50.947213Z",
"structure_string": "Ba4 P8 O24\n1.0\n4.525297 0.000000 0.000000\n0.000000 8.341554 0.000000\n0.000000 0.000000 13.408909\nBa P O\n4 8 24\ndirect\n0.738010 0.805324 0.871878 Ba\n0.261991 0.694676 0.371878 Ba\n0.238010 0.194676 0.628122 Ba\n0.761991 0.305324 0.128122 Ba\n0.291857 0.780219 0.644271 P\n0.791858 0.219780 0.855729 P\n0.208143 0.280220 0.355729 P\n0.708143 0.719780 0.144271 P\n0.788220 0.571503 0.595991 P\n0.711781 0.071503 0.404009 P\n0.211781 0.928496 0.095991 P\n0.288219 0.428497 0.904009 P\n0.378628 0.109266 0.365260 O\n0.727174 0.631257 0.047398 O\n0.227174 0.368742 0.452602 O\n0.772827 0.131258 0.952602 O\n0.272827 0.868742 0.547398 O\n0.878629 0.890734 0.134740 O\n0.780577 0.908157 0.365401 O\n0.380916 0.792297 0.164987 O\n0.280576 0.091842 0.134599 O\n0.719425 0.408158 0.634599 O\n0.219424 0.591842 0.865401 O\n0.751684 0.614902 0.488652 O\n0.251684 0.385097 0.011348 O\n0.748317 0.114903 0.511348 O\n0.121372 0.609265 0.634740 O\n0.248317 0.885097 0.988652 O\n0.287083 0.371944 0.263159 O\n0.712918 0.128055 0.763159 O\n0.212917 0.871944 0.736841 O\n0.619084 0.707702 0.664987 O\n0.119084 0.292298 0.835013 O\n0.880917 0.207702 0.335013 O\n0.787084 0.628055 0.236841 O\n0.621372 0.390734 0.865260 O\n",
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{
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"updated_at": "2022-09-04T14:35:53.025530Z",
"structure_string": "K4 Tl4 Br16\n1.0\n7.972900 -0.000000 0.000000\n0.000000 10.268482 0.000000\n0.000000 0.000000 10.444753\nK Tl Br\n4 4 16\ndirect\n0.177332 0.250000 0.750000 K\n0.322668 0.750000 0.750000 K\n0.822668 0.750000 0.250000 K\n0.677333 0.250000 0.250000 K\n0.750000 0.000000 0.825567 Tl\n0.750000 0.500000 0.674433 Tl\n0.250000 0.500000 0.325567 Tl\n0.250000 0.000000 0.174433 Tl\n0.639355 0.801551 0.961116 Br\n0.639355 0.698449 0.538884 Br\n0.860645 0.301551 0.538884 Br\n0.139355 0.698449 0.461116 Br\n0.989795 0.045944 0.325125 Br\n0.989795 0.454056 0.174874 Br\n0.510205 0.545944 0.174874 Br\n0.510205 0.954056 0.325125 Br\n0.010205 0.954056 0.674874 Br\n0.010205 0.545944 0.825125 Br\n0.489795 0.454056 0.825125 Br\n0.489795 0.045944 0.674874 Br\n0.360645 0.301551 0.461116 Br\n0.360645 0.198449 0.038884 Br\n0.139355 0.801551 0.038884 Br\n0.860645 0.198449 0.961116 Br\n",
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{
"id": "jvasp-97367",
"created_at": "2022-09-04T14:35:55.440305Z",
"updated_at": "2022-09-04T14:35:55.440338Z",
"structure_string": "La8 P16\n1.0\n7.828010 -0.000546 -4.167373\n-2.280652 7.539599 -4.227931\n0.005508 -0.001698 9.417595\nLa P\n8 16\ndirect\n0.421658 0.225562 0.045791 La\n0.836182 0.983494 0.414258 La\n0.421925 0.069236 0.585742 La\n0.058219 0.056547 0.115824 La\n0.942395 0.440722 0.884176 La\n0.610744 0.668313 0.576828 La\n0.033916 0.591486 0.423172 La\n0.375867 0.679771 0.954209 La\n0.649302 0.604722 0.240162 P\n0.409140 0.864560 0.759838 P\n0.063534 0.805074 0.257470 P\n0.806064 0.047604 0.742530 P\n0.182910 0.278754 0.731142 P\n0.997302 0.696146 0.765678 P\n0.231624 0.430468 0.234322 P\n0.674081 0.918799 0.008975 P\n0.665107 0.409824 0.991025 P\n0.556615 0.466912 0.758425 P\n0.798190 0.208487 0.241574 P\n0.679739 0.284542 0.434315 P\n0.245424 0.350228 0.565685 P\n0.451767 0.047611 0.268857 P\n0.282106 0.681820 0.245311 P\n0.036795 0.936509 0.754689 P\n",
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{
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"created_at": "2022-09-04T14:35:57.703804Z",
"updated_at": "2022-09-04T14:35:57.703820Z",
"structure_string": "Pb8 I2 F14\n1.0\n6.045216 0.000000 0.000000\n0.000000 5.946629 -1.439267\n0.000000 -0.042077 12.830645\nPb I F\n8 2 14\ndirect\n0.750000 0.058763 0.117526 Pb\n0.750000 0.653683 0.307366 Pb\n0.250000 0.346317 0.692634 Pb\n0.750000 0.452365 0.904732 Pb\n0.250000 0.547634 0.095269 Pb\n0.750000 0.824578 0.649156 Pb\n0.250000 0.175422 0.350844 Pb\n0.250000 0.941237 0.882474 Pb\n0.750000 0.249784 0.499568 I\n0.250000 0.750216 0.500432 I\n0.500000 0.775000 -0.000000 F\n0.000000 0.225000 -0.000000 F\n0.520335 0.112157 0.757030 F\n0.000000 0.775000 -0.000000 F\n0.500000 0.225000 -0.000000 F\n0.020334 0.355128 0.242971 F\n0.520335 0.644872 0.757030 F\n0.979666 0.112157 0.757030 F\n0.479666 0.887843 0.242970 F\n0.979666 0.644872 0.757030 F\n0.479666 0.355128 0.242971 F\n0.020334 0.887843 0.242970 F\n0.750000 0.561765 0.123530 F\n0.250000 0.438235 0.876470 F\n",
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{
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"created_at": "2022-09-04T14:35:58.987920Z",
"updated_at": "2022-09-04T14:35:58.987932Z",
"structure_string": "Ba2 Nb4 O12\n1.0\n3.949363 0.000000 -0.012194\n0.000000 6.192435 0.000000\n0.032256 0.000000 10.541054\nBa Nb O\n2 4 12\ndirect\n0.000001 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500304 0.047306 0.652112 Nb\n0.499696 0.547305 0.847888 Nb\n0.499696 0.952694 0.347888 Nb\n0.500304 0.452694 0.152112 Nb\n0.500015 0.889678 0.807411 O\n0.499985 0.389679 0.692589 O\n0.499954 0.303294 0.959413 O\n0.000056 0.405175 0.152701 O\n0.499954 0.196706 0.459414 O\n0.500015 0.610320 0.307411 O\n0.499985 0.110321 0.192589 O\n0.000057 0.094825 0.652701 O\n0.999944 0.594824 0.847299 O\n0.999944 0.905175 0.347299 O\n0.500046 0.696705 0.040587 O\n0.500046 0.803294 0.540586 O\n",
"nsites": 18,
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"volume": 257.79628294568363,
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"formula_full": "Ba2 Nb4 O12",
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"spacegroup": 55
},
{
"id": "jvasp-9737",
"created_at": "2022-09-04T14:37:17.725302Z",
"updated_at": "2022-09-04T14:37:17.725331Z",
"structure_string": "Li6 Sb2 O8\n1.0\n0.000000 5.150957 -0.022458\n6.131521 0.000000 0.000000\n0.000000 -1.630937 -4.863307\nLi Sb O\n6 2 8\ndirect\n0.250000 0.430161 0.500000 Li\n0.750000 0.569839 0.500001 Li\n0.250000 0.610875 0.000000 Li\n0.750001 0.389124 0.000000 Li\n0.750000 0.148526 0.500001 Li\n0.250000 0.851474 0.500000 Li\n0.250000 0.145527 0.000000 Sb\n0.750001 0.854473 0.000000 Sb\n0.507596 0.102934 0.773597 O\n0.521684 0.636512 0.753600 O\n0.021684 0.363488 0.753600 O\n0.478316 0.363488 0.246401 O\n0.492405 0.897066 0.226404 O\n0.007595 0.897066 0.773597 O\n0.978317 0.636512 0.246401 O\n0.992405 0.102934 0.226404 O\n",
"nsites": 16,
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"volume": 153.82338537679894,
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"formula_full": "Li6 Sb2 O8",
"formula_reduced": "Li3SbO4",
"formula_anonymous": "AB3C4",
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"spacegroup": 13
},
{
"id": "jvasp-97370",
"created_at": "2022-09-04T14:36:00.528500Z",
"updated_at": "2022-09-04T14:36:00.528525Z",
"structure_string": "Li4 Ga4 Br16\n1.0\n6.754035 0.000000 0.000000\n0.000000 7.420347 -0.384536\n0.000000 0.036059 13.569679\nLi Ga Br\n4 4 16\ndirect\n0.510030 0.147892 0.872879 Li\n0.489971 0.852109 0.127121 Li\n0.010030 0.852109 0.627121 Li\n0.989971 0.147892 0.372879 Li\n0.678104 0.299767 0.099826 Ga\n0.821897 0.299767 0.599826 Ga\n0.178103 0.700234 0.400174 Ga\n0.321897 0.700234 0.900174 Ga\n0.671083 0.312946 0.443705 Br\n0.828918 0.312946 0.943705 Br\n0.188272 0.429204 0.303994 Br\n0.688272 0.570796 0.196006 Br\n0.811729 0.570797 0.696006 Br\n0.311728 0.429204 0.803994 Br\n0.328076 0.938276 0.313305 Br\n0.850553 0.811313 0.433263 Br\n0.671925 0.061724 0.686695 Br\n0.649448 0.811314 0.933263 Br\n0.171082 0.687055 0.056295 Br\n0.350553 0.188687 0.066737 Br\n0.149448 0.188687 0.566737 Br\n0.328918 0.687055 0.556295 Br\n0.828076 0.061724 0.186695 Br\n0.171924 0.938276 0.813305 Br\n",
"nsites": 24,
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],
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"formula_full": "Li4 Ga4 Br16",
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"spacegroup": 14
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{
"id": "jvasp-97372",
"created_at": "2022-09-04T14:36:01.706333Z",
"updated_at": "2022-09-04T14:36:01.706362Z",
"structure_string": "Na16 Be8 O16\n1.0\n5.300912 0.000000 0.000000\n0.000000 7.772911 -1.224938\n0.000000 0.059079 11.439631\nNa Be O\n16 8 16\ndirect\n0.443226 0.661159 0.485103 Na\n0.558596 0.838861 0.014877 Na\n0.058597 0.161139 0.985123 Na\n0.948624 0.697660 0.624443 Na\n0.448624 0.302340 0.375557 Na\n0.382257 0.497023 0.918164 Na\n0.882256 0.502977 0.081835 Na\n0.119605 0.996998 0.418196 Na\n0.619605 0.003002 0.581804 Na\n0.168291 0.070497 0.715463 Na\n0.668291 0.929503 0.284537 Na\n0.333573 0.570445 0.215457 Na\n0.833572 0.429555 0.784543 Na\n0.053273 0.802323 0.875528 Na\n0.553273 0.197678 0.124471 Na\n0.943225 0.338841 0.514897 Na\n0.618424 0.134574 0.872710 Be\n0.118424 0.865426 0.127289 Be\n0.883386 0.634499 0.372718 Be\n0.383386 0.365501 0.627282 Be\n0.543384 0.879339 0.788610 Be\n0.043385 0.120661 0.211390 Be\n0.458538 0.620738 0.711368 Be\n0.958538 0.379262 0.288632 Be\n0.193427 0.693470 0.055507 O\n0.227175 0.479576 0.728178 O\n0.727174 0.520424 0.271822 O\n0.693427 0.306530 0.944493 O\n0.274650 0.979464 0.228198 O\n0.884873 0.981444 0.108583 O\n0.384873 0.018556 0.891416 O\n0.616978 0.481490 0.608575 O\n0.635337 0.696051 0.826898 O\n0.135337 0.303949 0.173101 O\n0.366565 0.804021 0.673075 O\n0.866565 0.195979 0.326925 O\n0.116978 0.518510 0.391425 O\n0.308414 0.193525 0.555520 O\n0.774650 0.020536 0.771801 O\n0.808414 0.806475 0.444480 O\n",
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"formula_full": "Na16 Be8 O16",
"formula_reduced": "Na2BeO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6882402199999997,
"spacegroup": 14
},
{
"id": "jvasp-97374",
"created_at": "2022-09-04T14:36:05.057726Z",
"updated_at": "2022-09-04T14:36:05.057744Z",
"structure_string": "Na4 Li12 Si24\n1.0\n3.805379 0.000000 0.000000\n0.000000 10.338113 0.000000\n0.000000 0.000000 17.930670\nNa Li Si\n4 12 24\ndirect\n0.250000 0.748447 0.575796 Na\n0.750000 0.248448 0.924204 Na\n0.250000 0.751552 0.075796 Na\n0.750000 0.251552 0.424204 Na\n0.750000 0.563773 0.313156 Li\n0.250000 0.436226 0.686844 Li\n0.250000 0.063774 0.186844 Li\n0.750000 0.936226 0.813156 Li\n0.250000 0.014947 0.932062 Li\n0.750000 0.907379 0.473060 Li\n0.750000 0.592621 0.973060 Li\n0.250000 0.407379 0.026940 Li\n0.250000 0.485053 0.432062 Li\n0.750000 0.514946 0.567938 Li\n0.750000 0.985053 0.067938 Li\n0.250000 0.092621 0.526940 Li\n0.250000 0.501732 0.883672 Si\n0.250000 0.998267 0.383672 Si\n0.750000 0.001733 0.616328 Si\n0.750000 0.259365 0.116545 Si\n0.250000 0.743472 0.248704 Si\n0.250000 0.759365 0.383455 Si\n0.750000 0.240635 0.616545 Si\n0.750000 0.256527 0.751296 Si\n0.750000 0.498267 0.116328 Si\n0.250000 0.740635 0.883455 Si\n0.250000 0.138172 0.795475 Si\n0.250000 0.974660 0.695692 Si\n0.750000 0.638171 0.704525 Si\n0.250000 0.361828 0.295475 Si\n0.250000 0.334500 0.553822 Si\n0.750000 0.665499 0.446178 Si\n0.750000 0.834500 0.946178 Si\n0.250000 0.165499 0.053822 Si\n0.750000 0.243472 0.251296 Si\n0.750000 0.025340 0.304308 Si\n0.750000 0.474660 0.804308 Si\n0.250000 0.525340 0.195692 Si\n0.750000 0.861828 0.204525 Si\n0.250000 0.756527 0.748704 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
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],
"chemical_system": "Li-Na-Si",
"density": 1.9992913416910272,
"density_atomic": 0.05670538213473225,
"volume": 705.4004134027316,
"volume_molar": 10.620051454183603,
"formula_full": "Na4 Li12 Si24",
"formula_reduced": "Na(LiSi2)3",
"formula_anonymous": "AB3C6",
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"spacegroup": 62
},
{
"id": "jvasp-97375",
"created_at": "2022-09-04T14:36:06.519849Z",
"updated_at": "2022-09-04T14:36:06.519871Z",
"structure_string": "Pr6 Ru2 I6\n1.0\n4.287496 0.000000 0.000000\n0.000000 9.265606 -0.546535\n0.000000 0.025352 12.518608\nPr Ru I\n6 2 6\ndirect\n0.750001 0.311568 0.119560 Pr\n0.250000 0.688432 0.880440 Pr\n0.250000 0.116532 0.336061 Pr\n0.750001 0.883468 0.663939 Pr\n0.250000 0.099055 0.889044 Pr\n0.750001 0.900946 0.110956 Pr\n0.250000 0.109882 0.120788 Ru\n0.750001 0.890118 0.879213 Ru\n0.250000 0.142437 0.616830 I\n0.750001 0.857563 0.383170 I\n0.750001 0.375821 0.379817 I\n0.250000 0.624179 0.620183 I\n0.250000 0.605487 0.137227 I\n0.750001 0.394513 0.862773 I\n",
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"elements": [
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],
"chemical_system": "I-Pr-Ru",
"density": 6.03955924562782,
"density_atomic": 0.028147677306182176,
"volume": 497.3767408128247,
"volume_molar": 21.394805313749053,
"formula_full": "Pr6 Ru2 I6",
"formula_reduced": "Pr3RuI3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.2507912678571431,
"spacegroup": 11
}
]
}