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{
"id": "jvasp-95297",
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"structure_string": "Tb2 Zn2 Sn4\n1.0\n4.376407 0.000000 -0.000000\n-0.000000 4.376407 0.000000\n-0.000000 -0.000000 9.843933\nTb Zn Sn\n2 2 4\ndirect\n0.750000 0.750000 0.248220 Tb\n0.250000 0.250000 0.751780 Tb\n0.750000 0.250000 0.000000 Zn\n0.250000 0.750000 0.000000 Zn\n0.750000 0.750000 0.815820 Sn\n0.250000 0.250000 0.184179 Sn\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n",
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{
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"structure_string": "Sc8 Te12\n1.0\n7.031736 0.003785 -1.309609\n-2.665714 6.506865 -1.309609\n-0.002114 -0.003153 13.028983\nSc Te\n8 12\ndirect\n0.207286 0.957284 0.914569 Sc\n0.042716 0.792715 0.585431 Sc\n0.792716 0.042716 0.085431 Sc\n0.957286 0.207285 0.414569 Sc\n0.875536 0.625535 0.251069 Sc\n0.374466 0.124466 0.248931 Sc\n0.124466 0.374466 0.748931 Sc\n0.625536 0.875535 0.751069 Sc\n0.292589 0.541399 0.583289 Te\n0.958112 0.209299 0.916711 Te\n0.541400 0.292588 0.083289 Te\n0.209299 0.958110 0.416711 Te\n0.707413 0.458601 0.416711 Te\n0.871385 0.621384 0.750000 Te\n0.128617 0.378616 0.250000 Te\n0.621385 0.871384 0.250000 Te\n0.790703 0.041890 0.583289 Te\n0.378617 0.128617 0.750000 Te\n0.041890 0.790702 0.083289 Te\n0.458602 0.707412 0.916711 Te\n",
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{
"id": "jvasp-9529",
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"structure_string": "Mg4 Ti4 O8\n1.0\n2.849096 0.000093 0.000082\n1.424407 8.402621 0.048337\n1.423901 1.693062 8.209003\nMg Ti O\n4 4 8\ndirect\n0.614688 0.967094 0.803639 Mg\n0.389471 0.052985 0.168159 Mg\n0.933257 0.259804 0.873766 Mg\n0.070927 0.760275 0.098040 Mg\n0.339603 0.845860 0.475058 Ti\n0.787290 0.616239 0.809286 Ti\n0.216884 0.403842 0.162500 Ti\n0.664518 0.174230 0.496742 Ti\n0.141225 0.332966 0.384620 O\n0.653114 0.587607 0.106311 O\n0.351057 0.432472 0.865498 O\n0.862912 0.687115 0.587167 O\n0.916800 0.880452 0.286045 O\n0.183787 0.787200 0.845343 O\n0.087337 0.139641 0.685755 O\n0.820380 0.232876 0.126453 O\n",
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{
"id": "jvasp-95288",
"created_at": "2022-09-04T14:36:09.874438Z",
"updated_at": "2022-09-04T14:36:09.874456Z",
"structure_string": "Sr2 C4 S4 N4\n1.0\n5.960303 0.032115 0.123000\n2.275318 5.509007 0.123000\n0.016821 0.011317 8.040539\nSr C S N\n2 4 4 4\ndirect\n0.907904 0.092096 0.750000 Sr\n0.092096 0.907904 0.250000 Sr\n0.753255 0.486482 0.101618 C\n0.486482 0.753255 0.601618 C\n0.246745 0.513519 0.898382 C\n0.513518 0.246745 0.398382 C\n0.353645 0.237677 0.829604 S\n0.762323 0.646354 0.670396 S\n0.646354 0.762323 0.170396 S\n0.237677 0.353646 0.329604 S\n0.835356 0.283765 0.052642 N\n0.283765 0.835357 0.552642 N\n0.716235 0.164643 0.447358 N\n0.164643 0.716236 0.947358 N\n",
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{
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"updated_at": "2022-09-04T14:36:06.714410Z",
"structure_string": "Pr8 Se8 O4\n1.0\n7.393052 0.000000 0.000000\n0.000000 7.284763 -1.304019\n0.000000 0.023162 8.914921\nPr Se O\n8 8 4\ndirect\n0.647456 0.825573 0.575192 Pr\n0.352544 0.174426 0.424807 Pr\n0.852544 0.325573 0.575192 Pr\n0.553255 0.753004 0.141583 Pr\n0.053255 0.746996 0.858417 Pr\n0.446745 0.246996 0.858417 Pr\n0.946745 0.253004 0.141583 Pr\n0.147456 0.674426 0.424807 Pr\n0.871190 0.930876 0.319386 Se\n0.221733 0.528810 0.078172 Se\n0.721733 0.971189 0.921828 Se\n0.128809 0.069123 0.680614 Se\n0.628809 0.430877 0.319386 Se\n0.371190 0.569123 0.680614 Se\n0.278267 0.028810 0.078172 Se\n0.778266 0.471189 0.921828 Se\n0.414756 0.850250 0.385737 O\n0.085244 0.350250 0.385737 O\n0.585244 0.149749 0.614263 O\n0.914755 0.649749 0.614263 O\n",
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{
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"created_at": "2022-09-04T14:36:04.862083Z",
"updated_at": "2022-09-04T14:36:04.862116Z",
"structure_string": "Sr4 Li4 B4 O12\n1.0\n6.083266 0.000000 -2.194235\n0.000000 6.733810 0.000000\n-0.017395 0.000000 6.919157\nSr Li B O\n4 4 4 12\ndirect\n0.197834 0.124411 0.864874 Sr\n0.802166 0.875589 0.135126 Sr\n0.697835 0.375589 0.364874 Sr\n0.302165 0.624411 0.635126 Sr\n0.601621 0.090925 0.694689 Li\n0.898379 0.590925 0.805311 Li\n0.398379 0.909075 0.305311 Li\n0.101621 0.409075 0.194689 Li\n0.189910 0.135737 0.426076 B\n0.689910 0.364263 0.926075 B\n0.810090 0.864263 0.573924 B\n0.310090 0.635737 0.073924 B\n0.840330 0.886339 0.782700 O\n0.392559 0.801134 0.007256 O\n0.159669 0.113661 0.217300 O\n0.340330 0.613660 0.282700 O\n0.804217 0.509916 0.062395 O\n0.304216 0.990084 0.562395 O\n0.195783 0.490084 0.937605 O\n0.892559 0.698865 0.507256 O\n0.107441 0.301135 0.492744 O\n0.659669 0.386339 0.717300 O\n0.695783 0.009916 0.437604 O\n0.607441 0.198865 0.992744 O\n",
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{
"id": "jvasp-95284",
"created_at": "2022-09-04T14:36:00.437065Z",
"updated_at": "2022-09-04T14:36:00.437094Z",
"structure_string": "Sr4 Mg4 P12 N20 O8\n1.0\n6.143602 0.000000 -3.312996\n0.000000 6.656926 0.000000\n-0.007196 0.000000 13.948888\nSr Mg P N O\n4 4 12 20 8\ndirect\n0.482291 0.250972 0.604175 Sr\n0.517708 0.750972 0.895825 Sr\n0.517708 0.749029 0.395825 Sr\n0.482291 0.249029 0.104175 Sr\n0.020535 0.493106 0.885133 Mg\n0.979464 0.993107 0.614867 Mg\n0.979464 0.506894 0.114867 Mg\n0.020535 0.006894 0.385133 Mg\n0.276315 0.259812 0.289098 P\n0.723684 0.759812 0.210902 P\n0.723684 0.740189 0.710902 P\n0.276315 0.240189 0.789098 P\n0.259893 0.776176 0.089784 P\n0.740106 0.276176 0.410216 P\n0.259893 0.723825 0.589784 P\n0.064859 0.517234 0.380750 P\n0.935140 0.017233 0.119249 P\n0.935140 0.482767 0.619249 P\n0.064859 0.982767 0.880750 P\n0.740106 0.223825 0.910216 P\n0.178412 0.477110 0.303221 N\n0.728263 0.080855 0.001693 N\n0.271736 0.580855 0.498306 N\n0.271736 0.919146 0.998306 N\n0.728263 0.419146 0.501693 N\n0.513753 0.298401 0.297287 N\n0.486247 0.798401 0.202713 N\n0.486246 0.701600 0.702713 N\n0.513752 0.201599 0.797287 N\n0.821587 0.977110 0.196779 N\n0.052613 0.811463 0.111379 N\n0.178412 0.022891 0.803221 N\n0.821587 0.522891 0.696779 N\n0.947386 0.188537 0.888621 N\n0.947386 0.311463 0.388621 N\n0.052613 0.688538 0.611379 N\n0.893885 0.794772 0.838803 N\n0.893886 0.705229 0.338803 N\n0.106114 0.205228 0.161197 N\n0.106113 0.294772 0.661197 N\n0.711196 0.592168 0.129088 O\n0.221119 0.949595 0.550173 O\n0.778879 0.449595 0.949827 O\n0.778880 0.050406 0.449827 O\n0.221120 0.550406 0.050173 O\n0.288803 0.407833 0.870911 O\n0.711195 0.907833 0.629088 O\n0.288804 0.092168 0.370911 O\n",
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{
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"created_at": "2022-09-04T14:35:57.026841Z",
"updated_at": "2022-09-04T14:35:57.026861Z",
"structure_string": "Sr4 Li4 Al12 N16\n1.0\n5.717118 -0.001366 1.340049\n1.200422 7.369480 0.835193\n-0.006210 -0.002375 9.974598\nSr Li Al N\n4 4 12 16\ndirect\n0.995724 0.866154 0.872598 Sr\n0.004276 0.133846 0.127402 Sr\n0.976795 0.615860 0.628439 Sr\n0.023204 0.384141 0.371561 Sr\n0.533362 0.674879 0.887140 Li\n0.466638 0.325121 0.112860 Li\n0.791900 0.818745 0.355312 Li\n0.208100 0.181255 0.644688 Li\n0.562214 0.202468 0.367210 Al\n0.437786 0.797532 0.632790 Al\n0.531141 0.438707 0.624727 Al\n0.819770 0.556838 0.100107 Al\n0.180230 0.443162 0.899893 Al\n0.468859 0.561293 0.375273 Al\n0.831215 0.292382 0.852616 Al\n0.174590 0.940250 0.398008 Al\n0.825410 0.059750 0.601992 Al\n0.552377 0.954301 0.123506 Al\n0.447623 0.045699 0.876494 Al\n0.168785 0.707618 0.147384 Al\n0.196979 0.708733 0.332952 N\n0.803021 0.291267 0.667048 N\n0.161894 0.475495 0.089226 N\n0.838106 0.524505 0.910774 N\n0.830917 0.795059 0.144375 N\n0.169083 0.204941 0.855625 N\n0.152210 0.932361 0.592446 N\n0.616759 0.916373 0.720692 N\n0.383241 0.083627 0.279308 N\n0.372601 0.354888 0.504728 N\n0.627399 0.645113 0.495272 N\n0.349928 0.866806 0.028024 N\n0.650072 0.133194 0.971976 N\n0.342582 0.591440 0.761618 N\n0.847790 0.067639 0.407554 N\n0.657418 0.408560 0.238382 N\n",
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{
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"created_at": "2022-09-04T14:35:54.223000Z",
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"structure_string": "Zr4 Ga2 P6 O24\n1.0\n-4.422181 -7.659440 0.000000\n-8.844359 -0.000000 0.000000\n-4.422181 -2.553147 -7.967631\nZr Ga P O\n4 2 6 24\ndirect\n0.351734 0.351733 0.944802 Zr\n0.851734 0.851733 0.444802 Zr\n0.648267 0.648267 0.055198 Zr\n0.148267 0.148266 0.555198 Zr\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.037485 0.462515 0.750000 P\n0.462516 0.750000 0.750000 P\n0.750000 0.037484 0.750000 P\n0.537485 0.250000 0.250000 P\n0.250000 0.962515 0.250000 P\n0.962515 0.537485 0.250000 P\n0.578109 0.208134 0.781624 O\n0.291866 0.921891 0.718376 O\n0.791866 0.567868 0.218376 O\n0.567868 0.421891 0.218376 O\n0.421891 0.791866 0.218376 O\n0.078109 0.932132 0.281624 O\n0.932132 0.708134 0.281624 O\n0.708134 0.078109 0.281624 O\n0.208134 0.432132 0.781624 O\n0.432132 0.578109 0.781624 O\n0.233648 0.990703 0.406029 O\n0.766353 0.009297 0.593971 O\n0.369621 0.233648 0.406029 O\n0.869621 0.490702 0.906029 O\n0.490703 0.733648 0.906029 O\n0.733648 0.869621 0.906029 O\n0.067869 0.291866 0.718376 O\n0.009298 0.630379 0.593971 O\n0.630379 0.766352 0.593971 O\n0.130379 0.509297 0.093971 O\n0.509297 0.266352 0.093971 O\n0.266352 0.130379 0.093971 O\n0.990703 0.369621 0.406029 O\n0.921891 0.067868 0.718376 O\n",
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"created_at": "2022-09-04T14:37:19.917149Z",
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"structure_string": "Mg2 V2 S2 F10\n1.0\n5.483254 0.071706 -0.020366\n-1.001423 6.048677 0.140537\n-1.598826 -2.124742 6.795691\nMg V S F\n2 2 2 10\ndirect\n0.390946 0.589800 0.681264 Mg\n0.632302 0.464970 0.236575 Mg\n0.513202 0.954169 0.446009 V\n0.960614 0.370855 0.933435 V\n0.922459 0.069744 0.716088 S\n0.102274 0.006675 0.336458 S\n0.271905 0.346194 0.091048 F\n0.574571 0.640702 0.480817 F\n0.972170 0.634048 0.216633 F\n0.181591 0.317476 0.462960 F\n0.629016 0.235337 0.402690 F\n0.747757 0.229586 0.064278 F\n0.392562 0.907615 0.669802 F\n0.148869 0.589072 0.838170 F\n0.528241 0.789244 0.204300 F\n0.661742 0.487519 0.833226 F\n",
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{
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"structure_string": "Nd2 C1 N2 O2\n1.0\n3.906078 -0.000000 -0.000000\n-1.953039 3.382762 -0.000000\n0.000000 0.000000 8.385194\nNd C N O\n2 1 2 2\ndirect\n0.666667 0.333333 0.819124 Nd\n0.333333 0.666667 0.180875 Nd\n-0.000000 -0.000000 0.500000 C\n-0.000000 -0.000000 0.352715 N\n-0.000000 -0.000000 0.647285 N\n0.666667 0.333333 0.103345 O\n0.333333 0.666667 0.896655 O\n",
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"created_at": "2022-09-04T14:36:21.481165Z",
"updated_at": "2022-09-04T14:36:21.481180Z",
"structure_string": "Ba3 Zr2 S7\n1.0\n4.921620 0.000000 -0.946609\n-0.182068 4.918251 -0.946609\n0.018140 0.018824 13.361886\nBa Zr S\n3 2 7\ndirect\n0.818874 0.818874 0.637750 Ba\n0.181125 0.181125 0.362250 Ba\n0.000000 0.000000 0.000000 Ba\n0.600088 0.600088 0.200175 Zr\n0.399913 0.399912 0.799825 Zr\n0.500000 0.500000 -0.000000 S\n0.698305 0.698305 0.396611 S\n0.301694 0.301694 0.603389 S\n0.595880 0.095880 0.191759 S\n0.095880 0.595880 0.191759 S\n0.904120 0.404119 0.808241 S\n0.404119 0.904119 0.808241 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"S"
],
"chemical_system": "Ba-S-Zr",
"density": 4.201936670180396,
"density_atomic": 0.03708166836989384,
"volume": 323.61003502589585,
"volume_molar": 16.24020985228729,
"formula_full": "Ba3 Zr2 S7",
"formula_reduced": "Ba3Zr2S7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.9798797425,
"spacegroup": 139
}
]
}