HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=11549",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=11547",
"results": [
{
"id": "mp-779007",
"created_at": "2022-09-04T14:46:35.942513Z",
"structure_string": "Li10 Fe2 Co3 Ni3 O16\n1.0\n5.831876 0.000000 0.000000\n-2.888367 5.158807 0.000000\n-0.062334 -0.196652 9.577966\nLi Fe Co Ni O\n10 2 3 3 16\ndirect\n0.190331 0.810469 0.052025 Li\n0.817107 0.628028 0.547297 Li\n0.628946 0.810426 0.050915 Li\n0.348484 0.674141 0.266676 Li\n0.015028 0.998391 0.472928 Li\n0.415472 0.221820 0.543838 Li\n0.683403 0.352516 0.769920 Li\n0.211449 0.413465 0.040938 Li\n0.826759 0.202840 0.551593 Li\n0.009923 0.011992 0.975459 Li\n0.664116 0.317477 0.028369 Fe\n0.339629 0.667024 0.522987 Fe\n0.838545 0.658170 0.280006 Co\n0.177463 0.840693 0.779788 Co\n0.671536 0.840188 0.780068 Co\n0.178450 0.345322 0.778614 Ni\n0.344406 0.168850 0.279163 Ni\n0.842803 0.167721 0.280530 Ni\n0.995169 0.974474 0.170928 O\n0.996207 0.989329 0.672065 O\n0.164803 0.817418 0.397980 O\n0.849714 0.688055 0.892259 O\n0.525206 0.499528 0.155221 O\n0.494401 0.982789 0.660431 O\n0.987076 0.496989 0.154666 O\n0.685809 0.350191 0.393517 O\n0.030330 0.529396 0.660631 O\n0.677676 0.820313 0.401655 O\n0.352090 0.692676 0.890113 O\n0.339569 0.166431 0.899972 O\n0.513689 0.015048 0.155208 O\n0.510288 0.529574 0.661576 O\n0.180087 0.331557 0.410442 O\n0.833869 0.166586 0.899359 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Fe-Li-Ni-O",
"density": 4.552279775356892,
"density_atomic": 0.11799077787341103,
"volume": 288.15811381867184,
"volume_molar": 5.103908007506303,
"formula_full": "Li10 Fe2 Co3 Ni3 O16",
"formula_reduced": "Li10Fe2Co3Ni3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -210.20242292,
"energy_per_atom": -6.182424203529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.16142292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.999972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.273000Z",
"spacegroup": 1
},
{
"id": "mp-778830",
"created_at": "2022-09-04T14:43:14.671996Z",
"structure_string": "Li10 Ti2 Fe3 Co3 O16\n1.0\n5.986251 0.000000 0.000000\n-2.967072 5.205773 0.000000\n-0.053624 -0.060279 9.871226\nLi Ti Fe Co O\n10 2 3 3 16\ndirect\n0.000329 0.998294 0.970251 Li\n0.992227 0.999814 0.473375 Li\n0.803889 0.603496 0.039473 Li\n0.601694 0.799315 0.541296 Li\n0.812331 0.195148 0.040629 Li\n0.669555 0.330204 0.254246 Li\n0.192636 0.806399 0.538040 Li\n0.329709 0.664635 0.753371 Li\n0.391965 0.194580 0.037848 Li\n0.196618 0.390810 0.537920 Li\n0.350450 0.681849 0.014491 Ti\n0.683162 0.346213 0.517628 Ti\n0.169655 0.836046 0.273071 Fe\n0.179160 0.344100 0.270013 Fe\n0.342424 0.174176 0.770326 Fe\n0.660041 0.832346 0.274579 Co\n0.832033 0.661063 0.774568 Co\n0.833961 0.170469 0.774309 Co\n0.998382 0.014659 0.163103 O\n0.004915 0.000549 0.665212 O\n0.817356 0.652343 0.411704 O\n0.654758 0.820897 0.908648 O\n0.493144 0.978275 0.137819 O\n0.978287 0.489602 0.639909 O\n0.486273 0.502439 0.144514 O\n0.329997 0.655191 0.392039 O\n0.500975 0.482446 0.646262 O\n0.661383 0.328770 0.890484 O\n0.826598 0.179161 0.404929 O\n0.180481 0.831740 0.903606 O\n0.024388 0.507903 0.146179 O\n0.501937 0.020810 0.644650 O\n0.331658 0.174312 0.399558 O\n0.181019 0.339853 0.900670 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O-Ti",
"density": 4.1320488952767525,
"density_atomic": 0.1105268194278813,
"volume": 307.6176458889689,
"volume_molar": 5.448578717068253,
"formula_full": "Li10 Ti2 Fe3 Co3 O16",
"formula_reduced": "Li10Ti2Fe3Co3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -232.77005394,
"energy_per_atom": -6.8461780570588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.09605394,
"band_gap": 1.4660999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.655000Z",
"spacegroup": 1
},
{
"id": "mp-778315",
"created_at": "2022-09-04T14:43:52.098591Z",
"structure_string": "Li10 Mn3 Co2 Ni3 O16\n1.0\n5.943178 0.000000 0.000000\n-2.944860 5.172583 0.000000\n-0.176626 -0.258744 9.771042\nLi Mn Co Ni O\n10 3 2 3 16\ndirect\n0.167792 0.797469 0.070264 Li\n0.192521 0.416952 0.057724 Li\n0.357408 0.681004 0.281630 Li\n0.783159 0.182340 0.545959 Li\n0.397057 0.203866 0.553868 Li\n0.693213 0.363552 0.779977 Li\n0.634149 0.811363 0.067601 Li\n0.779003 0.619863 0.546515 Li\n0.032605 0.033130 0.984574 Li\n0.020045 0.016260 0.478386 Li\n0.350105 0.176645 0.283024 Mn\n0.189522 0.359666 0.782549 Mn\n0.189925 0.852144 0.784394 Mn\n0.682952 0.341060 0.033081 Co\n0.349581 0.681716 0.525096 Co\n0.686907 0.854658 0.786877 Ni\n0.842651 0.176760 0.286530 Ni\n0.842129 0.670493 0.288399 Ni\n0.024610 0.009041 0.173028 O\n0.038282 0.027201 0.676543 O\n0.196855 0.337661 0.400974 O\n0.350965 0.187199 0.894172 O\n0.500833 0.015735 0.163691 O\n0.031005 0.526834 0.667149 O\n0.499476 0.479742 0.162082 O\n0.340517 0.681011 0.896672 O\n0.661108 0.336132 0.403529 O\n0.491957 0.512002 0.670614 O\n0.200667 0.870902 0.401304 O\n0.884495 0.207480 0.900481 O\n0.492501 0.995980 0.671148 O\n0.981086 0.490189 0.163605 O\n0.687580 0.847612 0.418932 O\n0.886856 0.708162 0.900924 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Mn-Ni-O",
"density": 4.334982212306832,
"density_atomic": 0.11319098289186494,
"volume": 300.37728387323324,
"volume_molar": 5.320336131150261,
"formula_full": "Li10 Mn3 Co2 Ni3 O16",
"formula_reduced": "Li10Mn3Co2Ni3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -218.46825039,
"energy_per_atom": -6.425536776176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.57325039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9995977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.887000Z",
"spacegroup": 1
},
{
"id": "mp-780494",
"created_at": "2022-09-04T14:42:16.152381Z",
"structure_string": "Li10 Mn3 Cr3 Co2 O16\n1.0\n5.936340 0.000000 0.000000\n-2.913193 5.267556 0.000000\n-0.130862 -0.291053 9.866777\nLi Mn Cr Co O\n10 3 3 2 16\ndirect\n0.016847 0.993321 0.482560 Li\n0.202608 0.397759 0.062834 Li\n0.688916 0.341736 0.782184 Li\n0.817026 0.186748 0.563538 Li\n0.402184 0.184882 0.565761 Li\n0.356242 0.676154 0.282961 Li\n0.016625 0.013665 0.982705 Li\n0.210814 0.809142 0.055625 Li\n0.800061 0.597715 0.554268 Li\n0.616956 0.789848 0.058284 Li\n0.848341 0.171535 0.285549 Mn\n0.678755 0.833472 0.783869 Mn\n0.846667 0.662223 0.284908 Mn\n0.185424 0.340319 0.786395 Cr\n0.352084 0.168038 0.285494 Cr\n0.183653 0.834327 0.785262 Cr\n0.342281 0.655321 0.529168 Co\n0.678846 0.330422 0.028467 Co\n0.340855 0.165294 0.903770 O\n0.166482 0.314914 0.402076 O\n0.029758 0.509538 0.666478 O\n0.529362 0.016850 0.169218 O\n0.853426 0.167586 0.895383 O\n0.329748 0.660472 0.907488 O\n0.506475 0.505562 0.672824 O\n0.180080 0.839205 0.393801 O\n0.521030 0.489781 0.172428 O\n0.673194 0.301659 0.408073 O\n0.505552 0.974169 0.670645 O\n0.997987 0.515392 0.161253 O\n0.853902 0.693202 0.897894 O\n0.686322 0.799379 0.411215 O\n0.041441 0.016298 0.668855 O\n0.021817 0.031305 0.169645 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-Mn-O",
"density": 4.112241049881459,
"density_atomic": 0.11019849821851022,
"volume": 308.53415018943485,
"volume_molar": 5.464812005022816,
"formula_full": "Li10 Mn3 Cr3 Co2 O16",
"formula_reduced": "Li10Mn3Cr3(CoO8)2",
"formula_anonymous": "A2B3C3D10E16",
"energy": -239.04158075,
"energy_per_atom": -7.030634727941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.77258075,
"band_gap": 0.9534000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0015783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.141000Z",
"spacegroup": 1
},
{
"id": "mp-774318",
"created_at": "2022-09-04T14:41:30.669933Z",
"structure_string": "Li10 Fe3 Co3 Ni2 O16\n1.0\n5.866228 0.000000 0.000000\n-2.909854 5.105889 0.000000\n-0.041987 -0.119745 9.715061\nLi Fe Co Ni O\n10 3 3 2 16\ndirect\n0.992340 0.980200 0.514075 Li\n0.982624 0.986353 0.019931 Li\n0.181523 0.801933 0.942183 Li\n0.365669 0.183677 0.441564 Li\n0.578051 0.776641 0.947265 Li\n0.176455 0.364783 0.943375 Li\n0.772895 0.583610 0.443380 Li\n0.317937 0.644460 0.717651 Li\n0.645147 0.319294 0.217729 Li\n0.799190 0.186690 0.436206 Li\n0.820268 0.646125 0.715748 Fe\n0.820097 0.151169 0.713838 Fe\n0.641712 0.817685 0.216284 Fe\n0.328782 0.152612 0.713023 Co\n0.151446 0.821533 0.213046 Co\n0.151575 0.325632 0.212661 Co\n0.660994 0.323208 0.972722 Ni\n0.320998 0.657768 0.468733 Ni\n0.007086 0.994505 0.825750 O\n0.996859 0.999096 0.321226 O\n0.304612 0.147591 0.101393 O\n0.157789 0.826678 0.600167 O\n0.493608 0.471218 0.832072 O\n0.007572 0.504329 0.327082 O\n0.304596 0.648107 0.100710 O\n0.648686 0.311862 0.595347 O\n0.497367 0.004195 0.832346 O\n0.468988 0.973666 0.330737 O\n0.156234 0.304405 0.596620 O\n0.824309 0.665032 0.097320 O\n0.468446 0.490653 0.329393 O\n0.977909 0.479612 0.833186 O\n0.667688 0.818594 0.591359 O\n0.825373 0.153123 0.098499 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Fe-Li-Ni-O",
"density": 4.491746006781043,
"density_atomic": 0.11684310179420862,
"volume": 290.98850918801287,
"volume_molar": 5.154040476096373,
"formula_full": "Li10 Fe3 Co3 Ni2 O16",
"formula_reduced": "Li10Fe3Co3(NiO8)2",
"formula_anonymous": "A2B3C3D10E16",
"energy": -214.08048287,
"energy_per_atom": -6.296484790294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.32448287,
"band_gap": 0.7782999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.000146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.612000Z",
"spacegroup": 1
},
{
"id": "mp-774408",
"created_at": "2022-09-04T14:41:22.066144Z",
"structure_string": "Li10 Mn3 Cr3 Ni2 O16\n1.0\n5.917360 0.000000 0.000000\n-2.910265 5.231901 0.000000\n-0.154820 -0.258231 9.801603\nLi Mn Cr Ni O\n10 3 3 2 16\ndirect\n0.015776 0.994228 0.482471 Li\n0.196587 0.397743 0.062511 Li\n0.355207 0.677349 0.283282 Li\n0.687063 0.336002 0.783272 Li\n0.817087 0.186138 0.563139 Li\n0.400098 0.181575 0.564913 Li\n0.215541 0.813167 0.054058 Li\n0.617884 0.796564 0.057634 Li\n0.802623 0.598307 0.554630 Li\n0.017652 0.011346 0.983482 Li\n0.849201 0.176196 0.286193 Mn\n0.678827 0.830568 0.784406 Mn\n0.846475 0.665655 0.284610 Mn\n0.185397 0.337338 0.786661 Cr\n0.352408 0.171598 0.285869 Cr\n0.183996 0.830858 0.785345 Cr\n0.343214 0.654235 0.530376 Ni\n0.678772 0.335993 0.029524 Ni\n0.341241 0.160993 0.904004 O\n0.168554 0.319015 0.403337 O\n0.531792 0.025390 0.167210 O\n0.030951 0.507634 0.666426 O\n0.181082 0.841325 0.394828 O\n0.852725 0.164195 0.896424 O\n0.505878 0.504621 0.672293 O\n0.521467 0.492996 0.171175 O\n0.328704 0.656965 0.908792 O\n0.673799 0.303900 0.408652 O\n0.505285 0.970011 0.669880 O\n0.999401 0.521669 0.161596 O\n0.685192 0.800896 0.411414 O\n0.852798 0.687710 0.899373 O\n0.042809 0.014063 0.668703 O\n0.021178 0.036124 0.170441 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Mn-Ni-O",
"density": 4.178539431999093,
"density_atomic": 0.112045469257813,
"volume": 303.4482360171753,
"volume_molar": 5.374729384320975,
"formula_full": "Li10 Mn3 Cr3 Ni2 O16",
"formula_reduced": "Li10Mn3Cr3(NiO8)2",
"formula_anonymous": "A2B3C3D10E16",
"energy": -236.1530009,
"energy_per_atom": -6.945676497058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.0780009,
"band_gap": 0.6225,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9996358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.555000Z",
"spacegroup": 1
},
{
"id": "mp-1178099",
"created_at": "2022-09-04T14:48:24.326175Z",
"structure_string": "Li10 Cr3 Fe3 Ni2 O16\n1.0\n5.978273 0.000000 0.000000\n-2.965730 5.191845 0.000000\n-0.038574 -0.023151 9.861623\nLi Cr Fe Ni O\n10 3 3 2 16\ndirect\n0.792119 0.184426 0.940430 Li\n0.987303 0.983209 0.015443 Li\n0.982537 0.987578 0.514782 Li\n0.786661 0.591415 0.942422 Li\n0.649121 0.324167 0.715461 Li\n0.381215 0.189495 0.940843 Li\n0.190193 0.380962 0.440338 Li\n0.323965 0.648827 0.215732 Li\n0.592002 0.783662 0.441696 Li\n0.186071 0.791459 0.439506 Li\n0.820842 0.151448 0.214706 Cr\n0.820591 0.647044 0.214831 Cr\n0.646915 0.820988 0.714906 Cr\n0.326646 0.151788 0.214869 Fe\n0.152048 0.326684 0.714796 Fe\n0.151889 0.820528 0.715162 Fe\n0.655538 0.318777 0.469926 Ni\n0.319365 0.655117 0.970740 Ni\n0.820137 0.148810 0.598390 O\n0.970985 0.474317 0.333030 O\n0.657061 0.318371 0.098534 O\n0.499261 0.000814 0.333011 O\n0.987052 0.981922 0.325507 O\n0.980908 0.988622 0.826650 O\n0.819851 0.665538 0.597611 O\n0.498225 0.476540 0.332479 O\n0.665713 0.822173 0.098345 O\n0.306454 0.150307 0.595919 O\n0.477022 0.498599 0.833217 O\n0.475689 0.971884 0.833859 O\n0.319279 0.656156 0.596904 O\n0.148904 0.306347 0.097108 O\n0.000638 0.497664 0.833776 O\n0.148226 0.819871 0.098043 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Fe",
"Ni",
"O"
],
"chemical_system": "Cr-Fe-Li-Ni-O",
"density": 4.157267940805415,
"density_atomic": 0.11107928087340442,
"volume": 306.08768559412397,
"volume_molar": 5.421479786913054,
"formula_full": "Li10 Cr3 Fe3 Ni2 O16",
"formula_reduced": "Li10Cr3Fe3(NiO8)2",
"formula_anonymous": "A2B3C3D10E16",
"energy": -232.16977816,
"energy_per_atom": -6.828522887058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.33077816,
"band_gap": 1.7259000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.697000Z",
"spacegroup": 1
},
{
"id": "mp-774310",
"created_at": "2022-09-04T14:44:19.902007Z",
"structure_string": "Li10 Cr2 Fe3 Co3 O16\n1.0\n2.983434 5.162096 0.000000\n-2.983434 5.162096 0.000000\n0.000000 0.030424 9.834128\nLi Cr Fe Co O\n10 2 3 3 16\ndirect\n0.382286 0.797801 0.049066 Li\n0.797801 0.382286 0.049066 Li\n0.654735 0.654735 0.268023 Li\n0.992250 0.992250 0.975063 Li\n0.988282 0.988282 0.479930 Li\n0.798860 0.798860 0.049930 Li\n0.182823 0.182823 0.552050 Li\n0.593541 0.191488 0.546951 Li\n0.191488 0.593541 0.546951 Li\n0.321017 0.321017 0.768232 Li\n0.321690 0.321690 0.021931 Cr\n0.653618 0.653618 0.525235 Cr\n0.822375 0.822375 0.777868 Fe\n0.157212 0.649546 0.279842 Fe\n0.649546 0.157212 0.279842 Fe\n0.332535 0.815141 0.781710 Co\n0.156266 0.156266 0.281161 Co\n0.815141 0.332535 0.781710 Co\n0.320934 0.812191 0.406251 O\n0.500695 0.500695 0.653624 O\n0.660041 0.660041 0.897911 O\n0.509104 0.966038 0.652800 O\n0.991460 0.991460 0.671763 O\n0.983475 0.983475 0.168196 O\n0.812191 0.320934 0.406251 O\n0.966038 0.509104 0.652800 O\n0.159466 0.159466 0.905196 O\n0.821480 0.821480 0.399008 O\n0.012214 0.483393 0.153483 O\n0.483393 0.012214 0.153483 O\n0.325265 0.325265 0.398211 O\n0.152179 0.655304 0.902794 O\n0.478718 0.478718 0.154876 O\n0.655304 0.152179 0.902794 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Cr-Fe-Li-O",
"density": 4.24158905306786,
"density_atomic": 0.11224591718387394,
"volume": 302.9063404088312,
"volume_molar": 5.365131232466051,
"formula_full": "Li10 Cr2 Fe3 Co3 O16",
"formula_reduced": "Li10Cr2Fe3Co3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -228.27286579,
"energy_per_atom": -6.713907817352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.60086579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.7283488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.360000Z",
"spacegroup": 8
},
{
"id": "mp-775215",
"created_at": "2022-09-04T14:42:23.185751Z",
"structure_string": "Li10 Cr3 Fe3 Ni2 O16\n1.0\n2.982451 5.181320 0.000000\n-2.982451 5.181320 0.000000\n0.000000 0.044725 9.838276\nLi Cr Fe Ni O\n10 3 3 2 16\ndirect\n0.816782 0.406292 0.941261 Li\n0.015016 0.015016 0.016444 Li\n0.017252 0.017252 0.515281 Li\n0.406292 0.816782 0.941261 Li\n0.683625 0.683625 0.716648 Li\n0.817966 0.817966 0.942329 Li\n0.619805 0.206101 0.441713 Li\n0.346622 0.346622 0.216778 Li\n0.210686 0.210686 0.442604 Li\n0.206101 0.619805 0.441713 Li\n0.847985 0.348234 0.214568 Cr\n0.348234 0.847985 0.214568 Cr\n0.185170 0.185170 0.714351 Cr\n0.845026 0.845026 0.215028 Fe\n0.673046 0.191202 0.714655 Fe\n0.191202 0.673046 0.714655 Fe\n0.681767 0.681767 0.470145 Ni\n0.349523 0.349523 0.970464 Ni\n0.851637 0.345554 0.597860 O\n0.522689 0.522689 0.332923 O\n0.679569 0.679569 0.097574 O\n0.999748 0.518465 0.332168 O\n0.015667 0.015667 0.325944 O\n0.018601 0.018601 0.827103 O\n0.345554 0.851637 0.597860 O\n0.518465 0.999748 0.332168 O\n0.176028 0.176028 0.097869 O\n0.855400 0.855400 0.594271 O\n0.502408 0.037755 0.832778 O\n0.037755 0.502408 0.832778 O\n0.348527 0.348527 0.595734 O\n0.693439 0.174951 0.096485 O\n0.508556 0.508556 0.833135 O\n0.174951 0.693439 0.096485 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Fe",
"Ni",
"O"
],
"chemical_system": "Cr-Fe-Li-Ni-O",
"density": 4.184958384331565,
"density_atomic": 0.11181915008504692,
"volume": 304.06240768366087,
"volume_molar": 5.385607702633857,
"formula_full": "Li10 Cr3 Fe3 Ni2 O16",
"formula_reduced": "Li10Cr3Fe3(NiO8)2",
"formula_anonymous": "A2B3C3D10E16",
"energy": -231.68508557,
"energy_per_atom": -6.814267222647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.84608557,
"band_gap": 1.2444000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9982432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.102000Z",
"spacegroup": 8
},
{
"id": "mp-777402",
"created_at": "2022-09-04T14:42:18.217331Z",
"structure_string": "Li10 Ti2 Mn3 Ni3 O16\n1.0\n5.951107 0.000000 0.000000\n-2.941309 5.206027 0.000000\n-0.212398 -0.191294 9.856600\nLi Ti Mn Ni O\n10 2 3 3 16\ndirect\n0.004097 0.003569 0.528869 Li\n0.818960 0.201446 0.954438 Li\n0.614155 0.803603 0.458278 Li\n0.806086 0.614033 0.956440 Li\n0.657258 0.332040 0.746782 Li\n0.327591 0.665291 0.246186 Li\n0.194169 0.402911 0.469746 Li\n0.401952 0.199055 0.964681 Li\n0.198900 0.809683 0.463794 Li\n0.008728 0.999528 0.027309 Li\n0.324717 0.653179 0.982030 Ti\n0.646851 0.320826 0.485783 Ti\n0.657981 0.827477 0.726427 Mn\n0.831498 0.165933 0.227559 Mn\n0.824154 0.655012 0.227144 Mn\n0.166915 0.338181 0.727745 Ni\n0.166889 0.830779 0.728790 Ni\n0.338280 0.167959 0.226749 Ni\n0.982064 0.992564 0.833549 O\n0.992534 0.974653 0.335218 O\n0.837057 0.186628 0.589227 O\n0.486265 0.501969 0.857125 O\n0.670052 0.813152 0.098129 O\n0.977323 0.504221 0.355301 O\n0.499912 0.978308 0.853576 O\n0.344372 0.675777 0.613200 O\n0.504678 0.021364 0.361535 O\n0.819063 0.665714 0.599337 O\n0.674846 0.348589 0.108971 O\n0.180871 0.347852 0.089286 O\n0.022500 0.513185 0.855487 O\n0.493329 0.481049 0.359658 O\n0.347613 0.175131 0.597387 O\n0.196130 0.838054 0.090341 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O-Ti",
"density": 4.143707947153941,
"density_atomic": 0.11133907518334177,
"volume": 305.37347237717114,
"volume_molar": 5.408829514780284,
"formula_full": "Li10 Ti2 Mn3 Ni3 O16",
"formula_reduced": "Li10Ti2Mn3Ni3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -233.08957856,
"energy_per_atom": -6.85557584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.47057856,
"band_gap": 0.3022,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9995097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.207000Z",
"spacegroup": 1
},
{
"id": "mp-777063",
"created_at": "2022-09-04T14:39:13.180137Z",
"structure_string": "Li10 Mn3 Cr3 Fe2 O16\n1.0\n5.966452 0.000000 0.000000\n-2.958089 5.284072 0.000000\n-0.104303 -0.317844 9.957484\nLi Mn Cr Fe O\n10 3 3 2 16\ndirect\n0.678289 0.325125 0.722034 Li\n0.821793 0.603301 0.936853 Li\n0.807530 0.199150 0.947310 Li\n0.394095 0.202327 0.939797 Li\n0.610866 0.822668 0.430728 Li\n0.307363 0.654339 0.220949 Li\n0.205361 0.403065 0.447255 Li\n0.988559 0.984688 0.017485 Li\n0.002464 0.005009 0.516822 Li\n0.191341 0.804050 0.439350 Li\n0.322309 0.164366 0.216747 Mn\n0.177547 0.337572 0.716420 Mn\n0.178698 0.830120 0.714323 Mn\n0.816291 0.658962 0.213760 Cr\n0.676279 0.832661 0.714551 Cr\n0.817790 0.162705 0.214513 Cr\n0.665352 0.345577 0.472107 Fe\n0.339315 0.668096 0.973170 Fe\n0.847587 0.160500 0.609072 O\n0.973279 0.489319 0.332886 O\n0.862820 0.688160 0.599204 O\n0.495543 0.024373 0.328001 O\n0.676238 0.338160 0.092134 O\n0.493518 0.492989 0.324525 O\n0.668513 0.835713 0.098151 O\n0.333634 0.199799 0.588649 O\n0.504063 0.508691 0.826094 O\n0.957351 0.982670 0.331719 O\n0.006213 0.967992 0.831148 O\n0.146973 0.303539 0.103345 O\n0.352511 0.700275 0.592071 O\n0.497061 0.983643 0.829866 O\n0.025295 0.482447 0.838035 O\n0.149583 0.832434 0.106142 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-Mn-O",
"density": 4.008873975849625,
"density_atomic": 0.10830398138284923,
"volume": 313.93121070786566,
"volume_molar": 5.560405705411725,
"formula_full": "Li10 Mn3 Cr3 Fe2 O16",
"formula_reduced": "Li10Mn3Cr3(FeO8)2",
"formula_anonymous": "A2B3C3D10E16",
"energy": -242.83865251,
"energy_per_atom": -7.142313309117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.33365251,
"band_gap": 0.5476999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0018134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.095000Z",
"spacegroup": 1
},
{
"id": "mp-1178098",
"created_at": "2022-09-04T14:47:14.485000Z",
"structure_string": "Li10 Cr2 Fe3 Co3 O16\n1.0\n2.967894 -5.199057 -0.015837\n-5.971298 0.023903 -0.012210\n0.015825 0.052100 -9.846347\nLi Cr Fe Co O\n10 2 3 3 16\ndirect\n0.191869 0.801036 0.046463 Li\n0.599689 0.796587 0.047635 Li\n0.332578 0.673930 0.268697 Li\n0.992068 0.001052 0.977382 Li\n0.993243 0.010240 0.479266 Li\n0.188344 0.385775 0.050451 Li\n0.808128 0.620071 0.550894 Li\n0.795523 0.201469 0.547063 Li\n0.385876 0.187627 0.551105 Li\n0.662003 0.338655 0.769326 Li\n0.657937 0.339907 0.022902 Cr\n0.333863 0.676874 0.523315 Cr\n0.163217 0.341087 0.778549 Fe\n0.334397 0.177174 0.280901 Fe\n0.827602 0.178581 0.277984 Fe\n0.165169 0.835319 0.781296 Co\n0.828853 0.672819 0.282088 Co\n0.653946 0.835531 0.780877 Co\n0.176076 0.856061 0.408639 O\n0.496652 0.981025 0.656306 O\n0.327893 0.663018 0.899508 O\n0.019208 0.510667 0.651755 O\n0.993099 0.007356 0.669385 O\n0.001071 0.016659 0.168733 O\n0.661758 0.852644 0.403066 O\n0.483395 0.510579 0.652896 O\n0.810179 0.669182 0.903012 O\n0.163467 0.345021 0.397727 O\n0.499070 0.487202 0.153774 O\n0.972377 0.489107 0.150434 O\n0.660175 0.335065 0.398617 O\n0.326489 0.176061 0.903856 O\n0.504738 0.024997 0.154121 O\n0.826908 0.173436 0.899409 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Cr-Fe-Li-O",
"density": 4.212606525648854,
"density_atomic": 0.11147894746291521,
"volume": 304.99032125604253,
"volume_molar": 5.402043073651494,
"formula_full": "Li10 Cr2 Fe3 Co3 O16",
"formula_reduced": "Li10Cr2Fe3Co3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -227.54293183,
"energy_per_atom": -6.692439171470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.87093183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.420000Z",
"spacegroup": 1
}
]
}