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{
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"results": [
{
"id": "mp-764385",
"created_at": "2022-09-04T14:41:46.032023Z",
"structure_string": "Li4 Fe3 Cu3 Sb2 O16\n1.0\n5.979806 0.011364 0.020502\n-2.980281 5.162237 0.000025\n0.033723 0.019935 9.737146\nLi Fe Cu Sb O\n4 3 3 2 16\ndirect\n0.321151 0.660499 0.905991 Li\n0.999254 0.999415 0.990486 Li\n0.009441 0.004851 0.487461 Li\n0.671992 0.336036 0.403840 Li\n0.660516 0.830274 0.213307 Fe\n0.830095 0.660538 0.713828 Fe\n0.830199 0.169737 0.713780 Fe\n0.173557 0.832747 0.213319 Cu\n0.173554 0.340921 0.213351 Cu\n0.341933 0.170957 0.712169 Cu\n0.338590 0.669388 0.486509 Sb\n0.660514 0.330205 0.986940 Sb\n0.162235 0.829434 0.592877 O\n0.042155 0.521342 0.344650 O\n0.326606 0.663389 0.113273 O\n0.008368 0.004059 0.297656 O\n0.007507 0.003752 0.801391 O\n0.162186 0.332986 0.592838 O\n0.495368 0.970539 0.349589 O\n0.494785 0.524392 0.349379 O\n0.322600 0.161176 0.093090 O\n0.668249 0.834117 0.596487 O\n0.515577 0.484398 0.846699 O\n0.515819 0.031108 0.846764 O\n0.665588 0.332904 0.608542 O\n0.820730 0.663389 0.093114 O\n0.960216 0.480110 0.847273 O\n0.821213 0.157637 0.093236 O\n",
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],
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"density": 4.886364274503326,
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"formula_full": "Li4 Fe3 Cu3 Sb2 O16",
"formula_reduced": "Li4Fe3Cu3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.070000Z",
"spacegroup": 8
},
{
"id": "mp-1177321",
"created_at": "2022-09-04T14:41:33.613138Z",
"structure_string": "Li4 Nb2 V3 Ni3 O16\n1.0\n5.957804 0.000000 0.000000\n-2.975457 -5.176778 0.000000\n-0.100882 0.036039 -9.746986\nLi Nb V Ni O\n4 2 3 3 16\ndirect\n0.686527 0.342271 0.897681 Li\n0.991635 0.998657 0.990192 Li\n0.992202 0.997678 0.493885 Li\n0.341000 0.668049 0.399790 Li\n0.656613 0.331790 0.500363 Nb\n0.308935 0.655165 0.999212 Nb\n0.817941 0.170697 0.224475 V\n0.818599 0.652876 0.216812 V\n0.641029 0.822766 0.731769 V\n0.339046 0.169529 0.213865 Ni\n0.167173 0.338500 0.709345 Ni\n0.167445 0.829193 0.709238 Ni\n0.818550 0.157127 0.595128 O\n0.965173 0.471572 0.344983 O\n0.688921 0.328703 0.104623 O\n0.985787 0.003448 0.302702 O\n0.975344 0.987757 0.799550 O\n0.822217 0.662775 0.594300 O\n0.527580 0.036703 0.342371 O\n0.527743 0.486207 0.342748 O\n0.658647 0.834252 0.091695 O\n0.329623 0.164185 0.588711 O\n0.510035 0.538123 0.839417 O\n0.508253 0.972930 0.838692 O\n0.373777 0.686464 0.606778 O\n0.165257 0.333199 0.091809 O\n0.055064 0.528092 0.845788 O\n0.159884 0.830988 0.091916 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"V",
"Ni",
"O"
],
"chemical_system": "Li-Nb-Ni-O-V",
"density": 4.4105486567568795,
"density_atomic": 0.09314122300714982,
"volume": 300.618771109014,
"volume_molar": 6.465601981131085,
"formula_full": "Li4 Nb2 V3 Ni3 O16",
"formula_reduced": "Li4Nb2V3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -217.22073178,
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"energy_uncorrected": -193.50573178,
"band_gap": 1.0597,
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"total_magnetization": 9.0002316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.547000Z",
"spacegroup": 1
},
{
"id": "mp-763490",
"created_at": "2022-09-04T14:41:32.371166Z",
"structure_string": "Li4 Ti3 Nb3 Cr2 O16\n1.0\n2.982726 5.211534 0.000000\n-2.982726 5.211534 0.000000\n0.000000 0.102827 9.938898\nLi Ti Nb Cr O\n4 3 3 2 16\ndirect\n0.665860 0.665860 0.899687 Li\n0.011480 0.011480 0.993381 Li\n0.006249 0.006249 0.496985 Li\n0.331043 0.331043 0.391101 Li\n0.831240 0.338138 0.216664 Ti\n0.338138 0.831240 0.216664 Ti\n0.164981 0.164981 0.718303 Ti\n0.833612 0.833612 0.211389 Nb\n0.640587 0.187420 0.709827 Nb\n0.187420 0.640587 0.709827 Nb\n0.669368 0.669368 0.483702 Cr\n0.332260 0.332260 0.989365 Cr\n0.832546 0.330592 0.602287 O\n0.521350 0.521350 0.334861 O\n0.664797 0.664797 0.104522 O\n0.005768 0.005768 0.316350 O\n0.000711 0.000711 0.812273 O\n0.330592 0.832546 0.602287 O\n0.960863 0.517980 0.338767 O\n0.517980 0.960863 0.338767 O\n0.163133 0.163133 0.107280 O\n0.836765 0.836765 0.595807 O\n0.477521 0.034254 0.834217 O\n0.034254 0.477521 0.834217 O\n0.312546 0.312546 0.588167 O\n0.678395 0.165694 0.103770 O\n0.483286 0.483286 0.853692 O\n0.165694 0.678395 0.103770 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Ti",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Nb-O-Ti",
"density": 4.353341470354769,
"density_atomic": 0.09061724758094444,
"volume": 308.99194962845036,
"volume_molar": 6.64568933703342,
"formula_full": "Li4 Ti3 Nb3 Cr2 O16",
"formula_reduced": "Li4Ti3Nb3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -238.73994975000005,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.787000Z",
"spacegroup": 8
},
{
"id": "mp-764765",
"created_at": "2022-09-04T14:41:29.915989Z",
"structure_string": "Li4 Nb3 Ni3 Sb2 O16\n1.0\n3.049275 5.339796 0.000000\n-3.049275 5.339796 0.000000\n0.000000 0.007775 10.156683\nLi Nb Ni Sb O\n4 3 3 2 16\ndirect\n0.661057 0.661057 0.112114 Li\n0.994208 0.994208 0.019238 Li\n0.996235 0.996235 0.497515 Li\n0.330380 0.330380 0.591600 Li\n0.333822 0.833149 0.781500 Nb\n0.833149 0.333822 0.781500 Nb\n0.176741 0.176741 0.281117 Nb\n0.830466 0.830466 0.778102 Ni\n0.171045 0.660942 0.295306 Ni\n0.660942 0.171045 0.295306 Ni\n0.673610 0.673610 0.500571 Sb\n0.351099 0.351099 0.024290 Sb\n0.333478 0.839268 0.408045 O\n0.517186 0.517186 0.657213 O\n0.662024 0.662024 0.890425 O\n0.998884 0.998884 0.677500 O\n0.004618 0.004618 0.204709 O\n0.839268 0.333478 0.408045 O\n0.508021 0.958472 0.653374 O\n0.958472 0.508021 0.653374 O\n0.159540 0.159540 0.883533 O\n0.836513 0.836513 0.408054 O\n0.023055 0.474578 0.166157 O\n0.474578 0.023055 0.166157 O\n0.322473 0.322473 0.400418 O\n0.162724 0.703004 0.895340 O\n0.483465 0.483465 0.166274 O\n0.703004 0.162724 0.895340 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Nb",
"Ni",
"Sb",
"O"
],
"chemical_system": "Li-Nb-Ni-O-Sb",
"density": 4.9304895596527745,
"density_atomic": 0.08465544148625852,
"volume": 330.75251287355263,
"volume_molar": 7.113707818743736,
"formula_full": "Li4 Nb3 Ni3 Sb2 O16",
"formula_reduced": "Li4Nb3Ni3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -204.58474227,
"energy_per_atom": -7.306597938214286,
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"updated_at": "2021-11-28T01:35:20.342000Z",
"spacegroup": 8
},
{
"id": "mp-765704",
"created_at": "2022-09-04T14:42:20.816126Z",
"structure_string": "Li4 Fe3 Cu2 Sb3 O16\n1.0\n6.120109 -0.022275 -0.034464\n-3.077635 5.314858 -0.029784\n-0.058455 -0.092492 9.948617\nLi Fe Cu Sb O\n4 3 2 3 16\ndirect\n0.326553 0.664725 0.876819 Li\n0.974350 0.980438 0.991544 Li\n0.978963 0.987429 0.502806 Li\n0.658328 0.333224 0.396514 Li\n0.666204 0.834016 0.217537 Fe\n0.829393 0.661817 0.715688 Fe\n0.831223 0.168717 0.715663 Fe\n0.340269 0.667950 0.529627 Cu\n0.696799 0.349268 0.978639 Cu\n0.174585 0.833801 0.214453 Sb\n0.173876 0.339752 0.213819 Sb\n0.340079 0.171042 0.716785 Sb\n0.159468 0.846632 0.603501 O\n0.031342 0.516583 0.327643 O\n0.327741 0.662646 0.100134 O\n0.012858 0.006372 0.320087 O\n0.007079 0.004245 0.813423 O\n0.157229 0.310200 0.604120 O\n0.490673 0.981159 0.320941 O\n0.487409 0.514357 0.322986 O\n0.309187 0.153110 0.100921 O\n0.678204 0.839904 0.607405 O\n0.511787 0.484415 0.832331 O\n0.514967 0.036376 0.835397 O\n0.657589 0.328110 0.603455 O\n0.851362 0.686141 0.105401 O\n0.958887 0.481263 0.835018 O\n0.853596 0.156608 0.105183 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Cu-Fe-Li-O-Sb",
"density": 4.853090087987357,
"density_atomic": 0.08671836804448871,
"volume": 322.88430503714386,
"volume_molar": 6.94448119331592,
"formula_full": "Li4 Fe3 Cu2 Sb3 O16",
"formula_reduced": "Li4Fe3Cu2Sb3O16",
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"energy": -181.75817624,
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"updated_at": "2021-11-28T01:35:47.887000Z",
"spacegroup": 8
},
{
"id": "mp-757815",
"created_at": "2022-09-04T14:42:29.335338Z",
"structure_string": "Li4 Cr3 Ni3 W2 O16\n1.0\n2.985767 5.124969 0.000000\n-2.985767 5.124969 0.000000\n0.000000 0.074220 9.652357\nLi Cr Ni W O\n4 3 3 2 16\ndirect\n0.335128 0.335128 0.906980 Li\n0.000558 0.000558 0.986857 Li\n0.999452 0.999452 0.491877 Li\n0.668775 0.668775 0.405550 Li\n0.167087 0.658803 0.214819 Cr\n0.658803 0.167087 0.214819 Cr\n0.824882 0.824882 0.722377 Cr\n0.169729 0.169729 0.214823 Ni\n0.339333 0.828850 0.711340 Ni\n0.828850 0.339333 0.711340 Ni\n0.330392 0.330392 0.487231 W\n0.660977 0.660977 0.989309 W\n0.166158 0.652431 0.590292 O\n0.480960 0.480960 0.343412 O\n0.336322 0.336322 0.107645 O\n0.996981 0.996981 0.305893 O\n0.990349 0.990349 0.796248 O\n0.652431 0.166158 0.590292 O\n0.039467 0.487468 0.349902 O\n0.487468 0.039467 0.349902 O\n0.827813 0.827813 0.093607 O\n0.170485 0.170485 0.584954 O\n0.535524 0.961771 0.849097 O\n0.961771 0.535524 0.849097 O\n0.679673 0.679673 0.610969 O\n0.341911 0.825628 0.087735 O\n0.522443 0.522443 0.853822 O\n0.825628 0.341911 0.087735 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.528587836210656,
"density_atomic": 0.09478672168890624,
"volume": 295.4000254581766,
"volume_molar": 6.353359049345438,
"formula_full": "Li4 Cr3 Ni3 W2 O16",
"formula_reduced": "Li4Cr3Ni3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -216.49626667,
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"updated_at": "2021-11-28T01:35:50.094000Z",
"spacegroup": 8
},
{
"id": "mp-776860",
"created_at": "2022-09-04T14:42:37.722705Z",
"structure_string": "Li4 Fe3 Co3 W2 O16\n1.0\n5.938327 0.000000 0.000000\n2.948927 5.156912 0.000000\n0.166063 0.080642 9.786493\nLi Fe Co W O\n4 3 3 2 16\ndirect\n0.663958 0.665798 0.089377 Li\n0.003359 0.000188 0.010957 Li\n0.002634 0.006169 0.514308 Li\n0.326874 0.324726 0.591834 Li\n0.824944 0.832987 0.780665 Fe\n0.657767 0.166135 0.284365 Fe\n0.166695 0.657718 0.285904 Fe\n0.822423 0.343383 0.787338 Co\n0.340285 0.827992 0.788630 Co\n0.170124 0.171130 0.286236 Co\n0.655612 0.659840 0.514995 W\n0.329175 0.336177 0.012581 W\n0.826258 0.346982 0.411864 O\n0.519353 0.506388 0.642205 O\n0.668287 0.657560 0.884868 O\n0.001348 0.011292 0.703246 O\n0.999461 0.998342 0.198923 O\n0.345850 0.822204 0.412565 O\n0.957024 0.515295 0.656512 O\n0.521568 0.956570 0.650649 O\n0.175012 0.178665 0.918945 O\n0.831183 0.826035 0.414612 O\n0.493009 0.039152 0.144541 O\n0.037622 0.494966 0.145576 O\n0.338085 0.336136 0.391498 O\n0.661998 0.177355 0.907495 O\n0.482549 0.481426 0.152815 O\n0.177842 0.659089 0.908654 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 299.69598104314287,
"volume_molar": 6.445754939457493,
"formula_full": "Li4 Fe3 Co3 W2 O16",
"formula_reduced": "Li4Fe3Co3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -212.04079557,
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"spacegroup": 1
},
{
"id": "mp-774333",
"created_at": "2022-09-04T14:42:27.976719Z",
"structure_string": "Li4 V3 Sn3 Sb2 O16\n1.0\n6.245006 0.064201 0.030486\n-3.066836 5.312365 -0.000464\n0.050194 0.028181 10.280027\nLi V Sn Sb O\n4 3 3 2 16\ndirect\n0.342533 0.671306 0.892002 Li\n0.979857 0.989917 0.991524 Li\n0.986435 0.993215 0.500081 Li\n0.667493 0.333724 0.398885 Li\n0.659728 0.829835 0.217546 V\n0.828835 0.651986 0.715014 V\n0.828856 0.176949 0.714997 V\n0.168142 0.833030 0.215422 Sn\n0.168162 0.335112 0.215387 Sn\n0.329738 0.164922 0.714881 Sn\n0.336628 0.668371 0.499762 Sb\n0.673572 0.336770 0.990451 Sb\n0.143632 0.831242 0.601167 O\n0.034754 0.517313 0.342501 O\n0.335699 0.667893 0.104759 O\n0.993821 0.996907 0.318662 O\n0.997183 0.998614 0.812306 O\n0.143609 0.312333 0.601196 O\n0.493465 0.975133 0.322984 O\n0.493600 0.518363 0.322877 O\n0.305672 0.152821 0.093191 O\n0.712638 0.856362 0.622589 O\n0.529671 0.494048 0.828753 O\n0.529556 0.035678 0.828798 O\n0.659225 0.329583 0.605110 O\n0.841922 0.694674 0.107588 O\n0.973778 0.486925 0.821828 O\n0.841795 0.147276 0.107580 O\n",
"nsites": 28,
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"elements": [
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"V",
"Sn",
"Sb",
"O"
],
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"density": 5.015721746803683,
"density_atomic": 0.08161813540571293,
"volume": 343.061010409215,
"volume_molar": 7.378434621257563,
"formula_full": "Li4 V3 Sn3 Sb2 O16",
"formula_reduced": "Li4V3Sn3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -195.29017017,
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"spacegroup": 8
},
{
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{
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"formula_full": "Li4 Nb3 Fe2 Ni3 O16",
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{
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"structure_string": "Li4 V3 Co3 Te2 O16\n1.0\n5.890910 0.000000 0.000000\n-2.938157 -5.285722 0.000000\n-0.034079 0.004167 -10.284235\nLi V Co Te O\n4 3 3 2 16\ndirect\n0.659053 0.327368 0.902378 Li\n0.999582 0.996334 0.995737 Li\n0.994463 0.985909 0.485029 Li\n0.341769 0.684953 0.405652 Li\n0.820592 0.640722 0.234917 V\n0.157139 0.801629 0.720597 V\n0.658576 0.814512 0.721868 V\n0.342974 0.171035 0.215725 Co\n0.827836 0.171315 0.215375 Co\n0.168981 0.332459 0.705490 Co\n0.646037 0.292670 0.497510 Te\n0.329232 0.661383 0.014316 Te\n0.316982 0.143030 0.590840 O\n0.523040 0.043873 0.355156 O\n0.689929 0.380424 0.110562 O\n0.984761 0.970446 0.300072 O\n0.006126 0.992118 0.807830 O\n0.819510 0.133117 0.595159 O\n0.532826 0.516469 0.332025 O\n0.985197 0.517285 0.331068 O\n0.163076 0.326362 0.095534 O\n0.868701 0.713325 0.610965 O\n0.012735 0.528290 0.817803 O\n0.516398 0.530815 0.813343 O\n0.331953 0.689363 0.608058 O\n0.164077 0.831235 0.103871 O\n0.471590 0.972451 0.818795 O\n0.666565 0.831107 0.102166 O\n",
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"formula_full": "Li4 V3 Co3 Te2 O16",
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{
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"structure_string": "Li4 Ti2 Cr3 Co3 O16\n1.0\n5.749030 -0.015638 0.033792\n-2.888040 5.007335 -0.000941\n0.054127 0.029489 9.407728\nLi Ti Cr Co O\n4 2 3 3 16\ndirect\n0.332864 0.666838 0.889000 Li\n0.992383 0.993624 0.993962 Li\n0.997452 0.998326 0.497081 Li\n0.664890 0.333690 0.394415 Li\n0.338878 0.668663 0.500250 Ti\n0.670846 0.335642 0.995295 Ti\n0.172611 0.825385 0.218568 Cr\n0.172572 0.347640 0.217040 Cr\n0.349500 0.174414 0.720394 Cr\n0.657649 0.829682 0.213473 Co\n0.826586 0.657368 0.714284 Co\n0.826513 0.169326 0.714036 Co\n0.167537 0.834328 0.599056 O\n0.034761 0.517137 0.341201 O\n0.336341 0.669298 0.103694 O\n0.996895 0.999061 0.303951 O\n0.995838 0.998006 0.801374 O\n0.167100 0.331981 0.598770 O\n0.482681 0.961543 0.338513 O\n0.482845 0.522971 0.337436 O\n0.330768 0.165308 0.097204 O\n0.666971 0.833358 0.601640 O\n0.519775 0.481963 0.840070 O\n0.519878 0.037236 0.840219 O\n0.671259 0.336156 0.607087 O\n0.833160 0.665665 0.099408 O\n0.956475 0.477995 0.832115 O\n0.834973 0.167694 0.098305 O\n",
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]
}