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{
"id": "jvasp-111647",
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"structure_string": "Li5 Mn3 O8\n1.0\n2.846898 0.000000 0.000000\n0.000000 4.859405 0.926630\n0.000000 -0.105105 9.738587\nLi Mn O\n5 3 8\ndirect\n0.000000 0.211884 0.283709 Li\n0.500000 0.260000 0.728401 Li\n0.000000 0.788116 0.716291 Li\n0.500000 0.740000 0.271599 Li\n0.500000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500001 -0.000000 Mn\n0.000000 0.370694 0.892089 O\n0.500000 0.380735 0.388018 O\n0.000000 0.843137 0.382353 O\n0.500000 0.870888 0.890275 O\n0.000000 0.156863 0.617647 O\n0.500000 0.129112 0.109725 O\n0.000000 0.629306 0.107911 O\n0.500000 0.619265 0.611982 O\n",
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{
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"structure_string": "Li5 Mn3 O8\n1.0\n4.805850 -0.015949 -1.432286\n-0.832904 4.848438 0.000961\n-0.008234 0.002533 5.685919\nLi Mn O\n5 3 8\ndirect\n0.494355 0.241315 0.868086 Li\n0.505646 0.758685 0.131913 Li\n0.495640 0.761523 0.618296 Li\n0.504362 0.238476 0.381704 Li\n0.000000 -0.000000 0.500001 Li\n0.000000 -0.000000 -0.000000 Mn\n0.000504 0.499567 0.256739 Mn\n-0.000503 0.500433 0.743261 Mn\n0.225471 0.861162 0.820350 O\n0.222597 0.366937 0.055572 O\n0.231113 0.392944 0.559169 O\n0.228234 0.862702 0.294278 O\n0.777405 0.633062 0.944428 O\n0.774530 0.138838 0.179650 O\n0.771767 0.137297 0.705722 O\n0.768889 0.607056 0.440831 O\n",
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{
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"structure_string": "Li3 Cr5 O8\n1.0\n5.102306 0.010092 2.930251\n1.700998 4.810429 2.930251\n0.014244 0.010092 5.883850\nLi Cr O\n3 5 8\ndirect\n0.000000 0.500000 -0.000000 Li\n0.500001 -0.000000 -0.000000 Li\n-0.000000 -0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500001 0.500000 -0.000000 Cr\n0.500000 -0.000001 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.742044 0.742043 0.742043 O\n0.250409 0.250408 0.737180 O\n0.250409 0.737179 0.250408 O\n0.737180 0.250408 0.250408 O\n0.262821 0.749591 0.749591 O\n0.749592 0.262820 0.749591 O\n0.749592 0.749591 0.262820 O\n0.257957 0.257956 0.257956 O\n",
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{
"id": "jvasp-116928",
"created_at": "2022-09-04T14:38:45.353868Z",
"updated_at": "2022-09-04T14:38:45.353900Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.827626 0.050177 -0.005843\n-0.099288 5.717102 -0.070557\n0.015421 0.034874 8.002035\nLi Co O\n5 3 8\ndirect\n0.999706 0.240288 0.767762 Li\n0.500000 0.500000 0.000000 Li\n0.500001 -0.000000 0.500000 Li\n0.000295 0.759712 0.232238 Li\n0.500001 0.000000 0.000000 Li\n-0.000090 0.755063 0.756458 Co\n0.000089 0.244936 0.243541 Co\n0.500000 0.500000 0.500000 Co\n0.500066 0.523156 0.737757 O\n-0.000000 0.747880 0.981908 O\n0.000127 0.274929 0.488912 O\n0.500224 0.024865 0.253857 O\n0.499777 0.975135 0.746143 O\n-0.000001 0.252119 0.018091 O\n-0.000128 0.725070 0.511087 O\n0.499935 0.476844 0.262243 O\n",
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{
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"structure_string": "Li5 Ti3 O8\n1.0\n0.012230 4.157090 4.157090\n4.157090 0.012230 4.157090\n4.157090 4.157090 0.012230\nLi Ti O\n5 3 8\ndirect\n0.625000 0.125000 0.125000 Li\n0.125000 0.125000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.125000 0.625000 0.125000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.125000 0.625000 0.625000 Ti\n0.379362 0.379362 0.379362 O\n0.852822 0.375432 0.375432 O\n0.375432 0.852822 0.375432 O\n0.874568 0.874568 0.397178 O\n0.874568 0.397178 0.874568 O\n0.375432 0.375432 0.852822 O\n0.397178 0.874568 0.874568 O\n0.870638 0.870638 0.870638 O\n",
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{
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"updated_at": "2022-09-04T14:35:53.277464Z",
"structure_string": "Na6 Fe10 O18\n1.0\n5.195319 -0.003522 -0.048208\n-0.075913 9.007348 0.878298\n-0.006204 -0.020585 9.050362\nNa Fe O\n6 10 18\ndirect\n0.727156 0.682103 0.838177 Na\n0.772846 0.161823 0.317897 Na\n0.272846 0.317898 0.161823 Na\n0.227156 0.838177 0.682103 Na\n0.750001 0.410392 0.589608 Na\n0.250001 0.589609 0.410392 Na\n0.250001 0.060131 0.939869 Fe\n0.750001 0.939870 0.060131 Fe\n0.280918 0.976170 0.296622 Fe\n0.219083 0.703378 0.023831 Fe\n0.719083 0.023831 0.703378 Fe\n0.221901 0.199528 0.568051 Fe\n0.278100 0.431949 0.800473 Fe\n0.778100 0.800473 0.431949 Fe\n0.721901 0.568052 0.199527 Fe\n0.780918 0.296623 0.976169 Fe\n0.676758 0.836897 0.623518 O\n0.070677 0.026235 0.127157 O\n0.429324 0.872844 0.973765 O\n0.929324 0.973766 0.872843 O\n0.570678 0.127157 0.026235 O\n0.323244 0.163104 0.376482 O\n0.176758 0.623519 0.836896 O\n0.823244 0.376482 0.163104 O\n0.870857 0.737471 0.082277 O\n0.358841 0.566419 0.167096 O\n0.858841 0.167096 0.566418 O\n0.641160 0.433582 0.832904 O\n0.370857 0.082278 0.737471 O\n0.129144 0.262530 0.917723 O\n0.629144 0.917723 0.262529 O\n0.750001 0.595848 0.404153 O\n0.141160 0.832905 0.433582 O\n0.250001 0.404153 0.595847 O\n",
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{
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"created_at": "2022-09-04T14:38:17.650273Z",
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"structure_string": "Na6 Fe10 O18\n1.0\n5.250132 0.003284 -0.041156\n-0.063562 9.008226 0.926916\n0.005780 0.027811 9.055968\nNa Fe O\n6 10 18\ndirect\n0.725883 0.681529 0.840310 Na\n0.774117 0.159690 0.318471 Na\n0.274117 0.318471 0.159690 Na\n0.225883 0.840310 0.681529 Na\n0.750000 0.407375 0.592624 Na\n0.250000 0.592625 0.407376 Na\n0.250000 0.067066 0.932935 Fe\n0.750000 0.932934 0.067066 Fe\n0.280863 0.979590 0.299280 Fe\n0.219137 0.700721 0.020410 Fe\n0.719137 0.020410 0.700720 Fe\n0.224303 0.202050 0.564780 Fe\n0.275697 0.435221 0.797950 Fe\n0.775697 0.797950 0.435221 Fe\n0.724303 0.564779 0.202050 Fe\n0.780863 0.299279 0.979590 Fe\n0.667344 0.834033 0.624529 O\n0.078682 0.026656 0.134795 O\n0.421318 0.865205 0.973345 O\n0.921318 0.973344 0.865205 O\n0.578682 0.134795 0.026656 O\n0.332656 0.165967 0.375471 O\n0.167344 0.624529 0.834033 O\n0.832656 0.375471 0.165967 O\n0.875964 0.729827 0.085004 O\n0.368692 0.566360 0.165194 O\n0.868692 0.165193 0.566360 O\n0.631308 0.433640 0.834806 O\n0.375964 0.085004 0.729827 O\n0.124036 0.270173 0.914996 O\n0.624036 0.914996 0.270173 O\n0.750000 0.594430 0.405570 O\n0.131308 0.834807 0.433641 O\n0.250000 0.405570 0.594430 O\n",
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"structure_string": "H6 C10 S3\n1.0\n3.900310 0.029742 -0.002253\n-1.182608 6.111640 -0.004046\n0.004987 0.008102 9.683660\nH C S\n6 10 3\ndirect\n0.649347 0.709462 0.077880 H\n0.767603 0.146737 0.231694 H\n0.049618 0.190079 0.681289 H\n0.048746 0.190096 0.474689 H\n0.768425 0.146720 0.924284 H\n0.444699 0.433831 0.077880 H\n0.252148 0.650209 0.577903 C\n0.701996 0.541797 0.077896 C\n0.140216 0.545487 0.708021 C\n0.879848 0.502092 0.210972 C\n0.879949 0.502097 0.944851 C\n0.027730 0.328794 0.746229 C\n0.882709 0.304385 0.275947 C\n0.883212 0.304385 0.879962 C\n0.027222 0.328802 0.409681 C\n0.140106 0.545485 0.447807 C\n0.071698 0.718282 0.843757 S\n0.071941 0.718266 0.311995 S\n0.457264 0.911540 0.577889 S\n",
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"created_at": "2022-09-04T14:38:28.444432Z",
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"structure_string": "Mg3 Nb6 O11\n1.0\n3.054215 -5.290055 0.000000\n3.054215 5.290055 -0.000000\n0.000000 0.000000 7.541699\nMg Nb O\n3 6 11\ndirect\n0.000000 0.000000 0.500000 Mg\n0.333332 0.666666 0.423506 Mg\n0.666666 0.333332 0.576494 Mg\n0.154676 0.309354 0.846551 Nb\n0.154676 0.845322 0.846551 Nb\n0.690645 0.845322 0.846551 Nb\n0.309354 0.154676 0.153450 Nb\n0.845322 0.154676 0.153450 Nb\n0.845322 0.690645 0.153450 Nb\n0.843710 0.687422 0.671915 O\n0.843710 0.156289 0.671915 O\n0.312577 0.156289 0.671915 O\n0.687422 0.843710 0.328085 O\n0.499999 -0.000000 0.000000 O\n0.156289 0.312577 0.328085 O\n-0.000000 0.499999 0.000000 O\n0.499999 0.499999 0.000000 O\n0.333332 0.666666 0.685966 O\n0.156289 0.843710 0.328085 O\n0.666666 0.333332 0.314034 O\n",
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"structure_string": "Li3 Nb6 O11\n1.0\n6.053855 -0.000000 0.000000\n-3.026927 5.243050 0.000426\n0.000000 0.000665 7.487536\nLi Nb O\n3 6 11\ndirect\n0.000008 -0.000000 0.500000 Li\n0.333373 0.666748 0.581394 Li\n0.666625 0.333252 0.418608 Li\n0.159102 0.840820 0.165870 Nb\n0.159096 0.318192 0.165874 Nb\n0.318281 0.159179 0.834131 Nb\n0.681717 0.840820 0.165872 Nb\n0.840902 0.681807 0.834127 Nb\n0.840896 0.159179 0.834129 Nb\n0.499999 0.000000 -0.000000 O\n0.666719 0.333439 0.679706 O\n0.681111 0.840624 0.682374 O\n0.499998 0.500000 0.000000 O\n0.159510 0.840625 0.682373 O\n0.159495 0.318991 0.682373 O\n0.333279 0.666560 0.320295 O\n-0.000000 0.500000 0.000000 O\n0.840502 0.681008 0.317628 O\n0.318884 0.159374 0.317628 O\n0.840488 0.159375 0.317628 O\n",
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"structure_string": "Sm6 Si12 N22\n1.0\n10.059069 -0.000000 -0.000000\n-0.000000 10.059069 0.000000\n-0.000000 -0.000000 4.887237\nSm Si N\n6 12 22\ndirect\n0.500000 0.500000 0.983002 Sm\n0.000000 0.000000 0.983002 Sm\n0.817902 0.317902 0.998498 Sm\n0.317902 0.182098 0.998498 Sm\n0.682098 0.817902 0.998498 Sm\n0.182098 0.682098 0.998498 Sm\n0.078887 0.208975 0.531875 Si\n0.208975 0.921113 0.531875 Si\n0.791025 0.078887 0.531875 Si\n0.921113 0.791025 0.531875 Si\n0.421113 0.708975 0.531875 Si\n0.578887 0.291025 0.531875 Si\n0.708975 0.578887 0.531875 Si\n0.618036 0.118036 0.042981 Si\n0.118036 0.381964 0.042981 Si\n0.881964 0.618036 0.042981 Si\n0.381964 0.881964 0.042981 Si\n0.291025 0.421113 0.531875 Si\n0.773602 0.077493 0.177643 N\n0.080000 0.819629 0.649118 N\n0.180371 0.080000 0.649118 N\n0.680371 0.420000 0.649118 N\n0.319629 0.580000 0.649118 N\n0.420000 0.319629 0.649118 N\n0.580000 0.680371 0.649118 N\n0.077493 0.226398 0.177643 N\n0.226398 0.922507 0.177643 N\n0.922507 0.773602 0.177643 N\n0.000000 0.500000 0.077061 N\n0.422507 0.726398 0.177643 N\n0.273602 0.422507 0.177643 N\n0.726398 0.577493 0.177643 N\n0.652179 0.152179 0.695489 N\n0.152179 0.347821 0.695489 N\n0.847821 0.652179 0.695489 N\n0.347821 0.847821 0.695489 N\n0.920001 0.180371 0.649118 N\n0.500000 0.000000 0.077061 N\n0.577493 0.273602 0.177643 N\n0.819629 0.920001 0.649118 N\n",
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{
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"created_at": "2022-09-04T14:38:46.195364Z",
"updated_at": "2022-09-04T14:38:46.195392Z",
"structure_string": "Sm6 Ge3 Se14\n1.0\n10.539113 0.000000 0.000000\n-5.269556 9.127139 0.000000\n-0.000000 -0.000000 6.085960\nSm Ge Se\n6 3 14\ndirect\n0.308892 0.107929 0.753626 Sm\n0.799038 0.691108 0.753626 Sm\n0.892070 0.200962 0.753626 Sm\n0.025442 0.558875 0.248184 Sm\n0.533433 0.974558 0.248184 Sm\n0.441125 0.466567 0.248184 Sm\n0.000000 0.000000 0.171739 Ge\n0.333333 0.666667 0.664676 Ge\n0.666666 0.333333 0.520988 Ge\n0.927683 0.497396 0.773504 Se\n0.826917 0.234329 0.280127 Se\n0.765671 0.592587 0.280127 Se\n0.407413 0.173083 0.280127 Se\n0.571944 0.754292 0.502171 Se\n0.245707 0.817652 0.502171 Se\n0.150622 0.238547 0.007387 Se\n0.761453 0.912075 0.007387 Se\n0.087925 0.849378 0.007387 Se\n0.569713 0.072317 0.773504 Se\n0.333333 0.666667 0.052590 Se\n0.000000 0.000000 0.559044 Se\n0.182348 0.428056 0.502171 Se\n0.502603 0.430287 0.773504 Se\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"Se"
],
"chemical_system": "Ge-Se-Sm",
"density": 6.3126655361389785,
"density_atomic": 0.03928800865321572,
"volume": 585.4203556870133,
"volume_molar": 15.328190372680263,
"formula_full": "Sm6 Ge3 Se14",
"formula_reduced": "Sm6Ge3Se14",
"formula_anonymous": "A3B6C14",
"energy_above_hull": 1.6581768797101448,
"spacegroup": 143
}
]
}