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{
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"results": [
{
"id": "mp-752651",
"created_at": "2022-09-04T14:48:15.976901Z",
"structure_string": "Li4 Ti2 Nb3 Cu3 O16\n1.0\n3.021980 5.355613 0.000000\n-3.021980 5.355613 0.000000\n0.000000 0.667561 9.856882\nLi Ti Nb Cu O\n4 2 3 3 16\ndirect\n0.667084 0.667084 0.912162 Li\n0.005269 0.005269 0.999865 Li\n0.025648 0.025648 0.478612 Li\n0.337456 0.337456 0.394872 Li\n0.636531 0.636531 0.472707 Ti\n0.324505 0.324505 0.008940 Ti\n0.823715 0.823715 0.228590 Nb\n0.659054 0.160261 0.717962 Nb\n0.160261 0.659054 0.717962 Nb\n0.829423 0.338045 0.204216 Cu\n0.338045 0.829423 0.204216 Cu\n0.171374 0.171374 0.706533 Cu\n0.811500 0.336736 0.587304 O\n0.521860 0.521860 0.347196 O\n0.671995 0.671995 0.112581 O\n0.997504 0.997504 0.292063 O\n0.998527 0.998527 0.809609 O\n0.336736 0.811500 0.587304 O\n0.967615 0.542157 0.359480 O\n0.542157 0.967615 0.359480 O\n0.165836 0.165836 0.086755 O\n0.844903 0.844903 0.609548 O\n0.501476 0.041701 0.848671 O\n0.041701 0.501476 0.848671 O\n0.346267 0.346267 0.602883 O\n0.643492 0.147096 0.090118 O\n0.484315 0.484315 0.829443 O\n0.147096 0.643492 0.090118 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.417814157040545,
"density_atomic": 0.08775819968419246,
"volume": 319.0585050828422,
"volume_molar": 6.862197243871612,
"formula_full": "Li4 Ti2 Nb3 Cu3 O16",
"formula_reduced": "Li4Ti2Nb3Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -215.40606878,
"energy_per_atom": -7.693073885,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.718000Z",
"spacegroup": 8
},
{
"id": "mp-1328516",
"created_at": "2022-09-04T14:42:40.213609Z",
"structure_string": "Li4 Ti8 Nb4 Cu8 O36\n1.0\n6.475089 0.000000 0.000000\n-2.196136 6.148722 0.000000\n-2.095341 -3.075695 15.939569\nLi Ti Nb Cu O\n4 8 4 8 36\ndirect\n0.008159 0.925263 0.976721 Li\n0.836002 0.333823 0.832211 Li\n0.692306 0.591951 0.679356 Li\n0.394633 0.436088 0.325040 Li\n0.681825 0.156150 0.664428 Ti\n0.512005 0.508612 0.498109 Ti\n0.337270 0.848563 0.334578 Ti\n0.828602 0.819646 0.828653 Ti\n0.010554 0.002663 0.496044 Ti\n0.995884 0.484909 0.002787 Ti\n0.687792 0.675813 0.165980 Ti\n0.180210 0.180527 0.165174 Ti\n0.321679 0.324016 0.833473 Nb\n0.169780 0.661711 0.663011 Nb\n0.846220 0.333999 0.331827 Nb\n0.513087 0.998502 0.003186 Nb\n0.330718 0.832886 0.834243 Cu\n0.173578 0.162709 0.663182 Cu\n0.001511 0.501725 0.498764 Cu\n0.828886 0.830348 0.332675 Cu\n0.500889 0.001105 0.499628 Cu\n0.504241 0.503230 0.002076 Cu\n0.665434 0.167657 0.169557 Cu\n0.170579 0.666712 0.165762 Cu\n0.781277 0.262939 0.961368 O\n0.641717 0.958782 0.769977 O\n0.648814 0.535076 0.821525 O\n0.447517 0.937108 0.622714 O\n0.641981 0.812310 0.940949 O\n0.386839 0.074596 0.898509 O\n0.424334 0.247570 0.724205 O\n0.308716 0.613327 0.433676 O\n0.311474 0.184358 0.496078 O\n0.252865 0.429947 0.942040 O\n0.268516 0.590040 0.771726 O\n0.303859 0.475247 0.606226 O\n0.119137 0.595914 0.289657 O\n0.051066 0.746336 0.561575 O\n0.029584 0.855983 0.724657 O\n0.080650 0.900892 0.392855 O\n0.973739 0.286439 0.105377 O\n0.020869 0.131361 0.841662 O\n0.984740 0.851682 0.163723 O\n0.021171 0.712065 0.897543 O\n0.916696 0.093197 0.606041 O\n0.962786 0.139553 0.272898 O\n0.947847 0.256356 0.437383 O\n0.885782 0.408827 0.702040 O\n0.710853 0.411772 0.231907 O\n0.691644 0.517879 0.391033 O\n0.759841 0.582359 0.059268 O\n0.682543 0.811374 0.501831 O\n0.691768 0.386763 0.562490 O\n0.576740 0.758236 0.273352 O\n0.614415 0.922328 0.107048 O\n0.370656 0.192178 0.060733 O\n0.552218 0.066015 0.377067 O\n0.350499 0.475229 0.171096 O\n0.356061 0.050407 0.231515 O\n0.218941 0.736947 0.041791 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.8843853263882195,
"density_atomic": 0.09454619954347439,
"volume": 634.6103840208903,
"volume_molar": 6.369521767219094,
"formula_full": "Li4 Ti8 Nb4 Cu8 O36",
"formula_reduced": "LiTi2NbCu2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -438.65276934,
"energy_per_atom": -7.310879489,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -413.92076934,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0572177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.253000Z",
"spacegroup": 1
},
{
"id": "mp-694971",
"created_at": "2022-09-04T14:47:22.458286Z",
"structure_string": "Li4 Ti8 Nb4 Cu8 O36\n1.0\n6.105485 -0.021866 -2.156234\n-3.077528 5.332467 -2.173339\n0.038565 0.004546 19.515987\nLi Ti Nb Cu O\n4 8 4 8 36\ndirect\n0.968562 0.051458 0.976721 Li\n0.996208 0.498388 0.832211 Li\n0.987050 0.087404 0.679356 Li\n0.930408 0.888952 0.325040 Li\n0.982603 0.508277 0.664428 Ti\n0.986104 0.989497 0.498109 Ti\n0.997308 0.486015 0.334578 Ti\n0.000051 0.009008 0.828653 Ti\n0.485490 0.493381 0.496044 Ti\n0.006903 0.517878 0.002787 Ti\n0.478188 0.490167 0.165980 Ti\n0.984963 0.984646 0.165174 Ti\n0.511794 0.509457 0.833473 Nb\n0.493231 0.001300 0.663011 Nb\n0.485607 0.997828 0.331827 Nb\n0.490099 0.004684 0.003186 Nb\n0.503524 0.001357 0.834243 Cu\n0.489604 0.500473 0.663182 Cu\n0.497253 0.997039 0.498764 Cu\n0.503789 0.502327 0.332675 Cu\n0.998739 0.498523 0.499628 Cu\n0.497834 0.498845 0.002076 Cu\n0.504123 0.001900 0.169557 Cu\n0.995183 0.499050 0.165762 Cu\n0.180091 0.698429 0.961368 O\n0.128260 0.811195 0.769977 O\n0.172711 0.286449 0.821525 O\n0.175197 0.685605 0.622714 O\n0.298968 0.128640 0.940949 O\n0.511670 0.823913 0.898509 O\n0.299872 0.476635 0.724205 O\n0.124960 0.820349 0.433676 O\n0.184604 0.311720 0.496078 O\n0.689176 0.512094 0.942040 O\n0.503210 0.181686 0.771726 O\n0.302367 0.130979 0.606226 O\n0.170520 0.693743 0.289657 O\n0.510509 0.815239 0.561575 O\n0.695073 0.868674 0.724657 O\n0.312205 0.491963 0.392855 O\n0.131638 0.818938 0.105377 O\n0.820793 0.710302 0.841662 O\n0.178983 0.312041 0.163723 O\n0.876372 0.185478 0.897543 O\n0.689345 0.512844 0.606041 O\n0.310111 0.133344 0.272898 O\n0.489536 0.181027 0.437383 O\n0.816258 0.293213 0.702040 O\n0.521054 0.820135 0.231907 O\n0.699389 0.873154 0.391033 O\n0.299427 0.476910 0.059268 O\n0.819288 0.690457 0.501831 O\n0.870723 0.175727 0.562490 O\n0.696612 0.515116 0.273352 O\n0.492633 0.184721 0.107048 O\n0.690077 0.868555 0.060733 O\n0.824849 0.311052 0.377067 O\n0.820597 0.695867 0.171096 O\n0.875454 0.181109 0.231515 O\n0.822849 0.304844 0.041791 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.88438643125131,
"density_atomic": 0.09454622093011758,
"volume": 634.6102404700881,
"volume_molar": 6.369520326413865,
"formula_full": "Li4 Ti8 Nb4 Cu8 O36",
"formula_reduced": "LiTi2NbCu2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -474.40033518,
"energy_per_atom": -7.906672253,
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"updated_at": "2021-11-28T01:38:08.868000Z",
"spacegroup": 1
},
{
"id": "mp-849772",
"created_at": "2022-09-04T14:40:01.995449Z",
"structure_string": "Li1 Ti3 Nb1 Cu3 O12\n1.0\n6.452531 0.000000 0.000000\n-2.140224 6.115054 0.000000\n-2.164087 -3.049177 5.343142\nLi Ti Nb Cu O\n1 3 1 3 12\ndirect\n0.954181 0.913545 0.875966 Li\n0.482167 0.482839 0.475970 Ti\n0.003569 0.992387 0.481130 Ti\n0.986849 0.486490 0.981651 Ti\n0.503740 0.000801 0.994725 Nb\n0.499202 0.497788 0.996431 Cu\n0.503604 0.998286 0.500797 Cu\n0.998015 0.502848 0.500484 Cu\n0.179004 0.310940 0.489597 O\n0.521882 0.820995 0.695662 O\n0.131799 0.821862 0.312449 O\n0.309404 0.488587 0.180012 O\n0.691829 0.867975 0.179192 O\n0.172308 0.696443 0.871480 O\n0.821601 0.313435 0.131516 O\n0.696554 0.516120 0.820881 O\n0.301042 0.125547 0.818906 O\n0.875370 0.179721 0.698569 O\n0.489211 0.178793 0.311597 O\n0.817669 0.693594 0.510985 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.9311844416643185,
"density_atomic": 0.0948643167833402,
"volume": 210.8274288811654,
"volume_molar": 6.348162263956337,
"formula_full": "Li1 Ti3 Nb1 Cu3 O12",
"formula_reduced": "LiTi3Nb(CuO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -157.42355947,
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"updated_at": "2021-11-28T01:34:52.432000Z",
"spacegroup": 1
},
{
"id": "mp-938535",
"created_at": "2022-09-04T14:44:42.722786Z",
"structure_string": "Li4 Ti8 Nb4 Cu8 O36\n1.0\n6.475089 0.000000 0.000000\n-2.196136 6.148722 0.000000\n-2.095341 -3.075695 15.939569\nLi Ti Nb Cu O\n4 8 4 8 36\ndirect\n0.031438 0.948542 0.976721 Li\n0.003792 0.501612 0.832211 Li\n0.012950 0.912596 0.679356 Li\n0.069592 0.111048 0.325040 Li\n0.017397 0.491723 0.664428 Ti\n0.013896 0.010503 0.498109 Ti\n0.002692 0.513985 0.334578 Ti\n0.999949 0.990992 0.828653 Ti\n0.514510 0.506619 0.496044 Ti\n0.993097 0.482122 0.002787 Ti\n0.521812 0.509833 0.165980 Ti\n0.015037 0.015354 0.165174 Ti\n0.488206 0.490543 0.833473 Nb\n0.506769 0.998700 0.663011 Nb\n0.514393 0.002172 0.331827 Nb\n0.509901 0.995316 0.003186 Nb\n0.496476 0.998643 0.834243 Cu\n0.510396 0.499527 0.663182 Cu\n0.502747 0.002961 0.498764 Cu\n0.496211 0.497673 0.332675 Cu\n0.001261 0.501477 0.499628 Cu\n0.502166 0.501155 0.002076 Cu\n0.495877 0.998100 0.169557 Cu\n0.004817 0.500950 0.165762 Cu\n0.819909 0.301571 0.961368 O\n0.871740 0.188805 0.769977 O\n0.827289 0.713551 0.821525 O\n0.824803 0.314395 0.622714 O\n0.701032 0.871360 0.940949 O\n0.488330 0.176087 0.898509 O\n0.700128 0.523365 0.724205 O\n0.875040 0.179651 0.433676 O\n0.815396 0.688280 0.496078 O\n0.310824 0.487906 0.942040 O\n0.496790 0.818314 0.771726 O\n0.697633 0.869021 0.606226 O\n0.829480 0.306257 0.289657 O\n0.489491 0.184761 0.561575 O\n0.304927 0.131326 0.724657 O\n0.687795 0.508037 0.392855 O\n0.868362 0.181062 0.105377 O\n0.179207 0.289698 0.841662 O\n0.821017 0.687959 0.163723 O\n0.123628 0.814522 0.897543 O\n0.310655 0.487156 0.606041 O\n0.689889 0.866656 0.272898 O\n0.510464 0.818973 0.437383 O\n0.183742 0.706787 0.702040 O\n0.478946 0.179865 0.231907 O\n0.300611 0.126846 0.391033 O\n0.700573 0.523090 0.059268 O\n0.180712 0.309543 0.501831 O\n0.129277 0.824273 0.562490 O\n0.303388 0.484884 0.273352 O\n0.507367 0.815279 0.107048 O\n0.309923 0.131445 0.060733 O\n0.175151 0.688948 0.377067 O\n0.179403 0.304133 0.171096 O\n0.124546 0.818891 0.231515 O\n0.177151 0.695156 0.041791 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.8843853263882195,
"density_atomic": 0.09454619954347439,
"volume": 634.6103840208903,
"volume_molar": 6.369521767219094,
"formula_full": "Li4 Ti8 Nb4 Cu8 O36",
"formula_reduced": "LiTi2NbCu2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -355.15890061000005,
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"energy_uncorrected": -330.42690061,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.578000Z",
"spacegroup": 1
},
{
"id": "mp-758553",
"created_at": "2022-09-04T14:39:07.181637Z",
"structure_string": "Li4 Ti2 Nb3 Fe3 O16\n1.0\n5.997332 -0.010863 0.027892\n-3.008035 5.225783 -0.008261\n0.041842 0.009701 9.888515\nLi Ti Nb Fe O\n4 2 3 3 16\ndirect\n0.331011 0.663588 0.901347 Li\n0.008068 0.003841 0.998839 Li\n0.024293 0.012409 0.484154 Li\n0.671476 0.336115 0.393259 Li\n0.289316 0.639489 0.485766 Ti\n0.658876 0.327954 0.006858 Ti\n0.638111 0.819929 0.221957 Nb\n0.817014 0.656788 0.718664 Nb\n0.805236 0.161033 0.714103 Nb\n0.182109 0.833567 0.213535 Fe\n0.182736 0.349136 0.213160 Fe\n0.365320 0.168889 0.713737 Fe\n0.162377 0.823717 0.594147 O\n0.044258 0.522372 0.347643 O\n0.335277 0.667049 0.094793 O\n0.994984 0.997924 0.297989 O\n0.000929 0.003142 0.810623 O\n0.158867 0.338216 0.593433 O\n0.491390 0.965599 0.352067 O\n0.491202 0.526831 0.352986 O\n0.342012 0.171372 0.092493 O\n0.669620 0.835321 0.597969 O\n0.525455 0.489764 0.844763 O\n0.523619 0.033440 0.850970 O\n0.690307 0.353770 0.587789 O\n0.813904 0.653830 0.093569 O\n0.967328 0.484358 0.836621 O\n0.814905 0.160855 0.094603 O\n",
"nsites": 28,
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"elements": [
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"Fe",
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],
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"density": 4.429097817450362,
"density_atomic": 0.0904439553471408,
"volume": 309.5839837226354,
"volume_molar": 6.6584225964973545,
"formula_full": "Li4 Ti2 Nb3 Fe3 O16",
"formula_reduced": "Li4Ti2Nb3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -231.37034793,
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"updated_at": "2021-11-28T01:34:24.049000Z",
"spacegroup": 1
},
{
"id": "mp-762474",
"created_at": "2022-09-04T14:39:17.431603Z",
"structure_string": "Li4 Ti2 Nb3 Fe3 O16\n1.0\n6.140034 0.039879 0.074994\n-3.035296 5.261585 -0.014853\n0.121117 0.042563 9.827494\nLi Ti Nb Fe O\n4 2 3 3 16\ndirect\n0.332269 0.663981 0.903111 Li\n0.006512 0.003021 0.996292 Li\n0.020632 0.009545 0.484515 Li\n0.673275 0.337658 0.393327 Li\n0.288386 0.640152 0.484191 Ti\n0.661701 0.328754 0.008714 Ti\n0.638861 0.821361 0.228143 Nb\n0.818602 0.651396 0.718990 Nb\n0.813555 0.169034 0.716639 Nb\n0.172250 0.831503 0.208532 Fe\n0.173247 0.340982 0.208497 Fe\n0.338994 0.163393 0.707737 Fe\n0.161454 0.823090 0.593811 O\n0.051737 0.526406 0.351652 O\n0.362716 0.680435 0.098588 O\n0.980045 0.990458 0.298968 O\n0.992627 0.998836 0.808961 O\n0.156790 0.338738 0.592196 O\n0.494038 0.966364 0.353050 O\n0.493958 0.530996 0.354256 O\n0.343471 0.171664 0.088825 O\n0.677734 0.840110 0.603025 O\n0.529463 0.483890 0.839336 O\n0.536375 0.043066 0.845944 O\n0.684181 0.345404 0.590208 O\n0.810834 0.648693 0.092882 O\n0.974621 0.489221 0.842907 O\n0.811672 0.162150 0.094543 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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