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=11460",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=11458",
"results": [
{
"id": "mp-756761",
"created_at": "2022-09-04T14:47:22.959936Z",
"structure_string": "Li4 V3 Ni3 Sb2 O16\n1.0\n2.964037 5.167427 0.000000\n-2.964037 5.167427 0.000000\n0.000000 0.095202 9.690383\nLi V Ni Sb O\n4 3 3 2 16\ndirect\n0.661596 0.661596 0.107808 Li\n0.997432 0.997432 0.015849 Li\n0.001158 0.001158 0.502686 Li\n0.331022 0.331022 0.593998 Li\n0.343289 0.832330 0.783236 V\n0.832330 0.343289 0.783236 V\n0.174480 0.174480 0.279514 V\n0.829870 0.829870 0.789234 Ni\n0.171453 0.657955 0.288021 Ni\n0.657955 0.171453 0.288021 Ni\n0.670783 0.670783 0.504512 Sb\n0.340472 0.340472 0.016020 Sb\n0.336341 0.834583 0.407181 O\n0.518439 0.518439 0.660398 O\n0.648708 0.648708 0.891734 O\n0.009847 0.009847 0.695691 O\n0.012483 0.012483 0.201930 O\n0.834583 0.336341 0.407181 O\n0.508997 0.959413 0.658275 O\n0.959413 0.508997 0.658275 O\n0.167354 0.167354 0.898092 O\n0.838010 0.838010 0.411413 O\n0.031963 0.472785 0.147845 O\n0.472785 0.031963 0.147845 O\n0.314695 0.314695 0.394178 O\n0.169481 0.672846 0.903538 O\n0.481843 0.481843 0.151784 O\n0.672846 0.169481 0.903538 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Ni",
"Sb",
"O"
],
"chemical_system": "Li-Ni-O-Sb-V",
"density": 4.789440815474919,
"density_atomic": 0.09432550144572599,
"volume": 296.8444330625789,
"volume_molar": 6.3844248561615995,
"formula_full": "Li4 V3 Ni3 Sb2 O16",
"formula_reduced": "Li4V3Ni3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -197.91040397,
"energy_per_atom": -7.068228713214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.19540397,
"band_gap": 0.4476,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9988726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.427000Z",
"spacegroup": 8
},
{
"id": "mp-782652",
"created_at": "2022-09-04T14:47:30.622618Z",
"structure_string": "Li4 Ti3 Cr3 Ni2 O16\n1.0\n2.937906 5.073649 0.000000\n-2.937906 5.073649 0.000000\n0.000000 0.004241 9.659463\nLi Ti Cr Ni O\n4 3 3 2 16\ndirect\n0.331243 0.331243 0.893089 Li\n0.006405 0.006405 0.996333 Li\n0.004686 0.004686 0.498283 Li\n0.664032 0.664032 0.395173 Li\n0.164748 0.658913 0.216791 Ti\n0.658913 0.164748 0.216791 Ti\n0.825409 0.825409 0.720834 Ti\n0.167121 0.167121 0.211099 Cr\n0.334155 0.827901 0.711414 Cr\n0.827901 0.334155 0.711414 Cr\n0.334286 0.334286 0.489768 Ni\n0.667330 0.667330 0.989280 Ni\n0.165710 0.682491 0.606103 O\n0.481497 0.481497 0.331121 O\n0.337341 0.337341 0.101913 O\n0.999572 0.999572 0.314003 O\n0.997868 0.997868 0.812592 O\n0.682491 0.165710 0.606103 O\n0.035294 0.477959 0.330644 O\n0.477959 0.035294 0.330644 O\n0.841549 0.841549 0.104522 O\n0.160844 0.160844 0.612582 O\n0.513740 0.964009 0.831186 O\n0.964009 0.513740 0.831186 O\n0.669047 0.669047 0.602022 O\n0.320377 0.847542 0.108284 O\n0.518962 0.518962 0.826337 O\n0.847542 0.320377 0.108284 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O-Ti",
"density": 4.040720624400394,
"density_atomic": 0.09723368322782268,
"volume": 287.966053228641,
"volume_molar": 6.193471809444745,
"formula_full": "Li4 Ti3 Cr3 Ni2 O16",
"formula_reduced": "Li4Ti3Cr3(NiO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -219.67377102,
"energy_per_atom": -7.845491822142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.60277102,
"band_gap": 0.9183,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9996126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.638000Z",
"spacegroup": 8
},
{
"id": "mp-777668",
"created_at": "2022-09-04T14:47:23.085300Z",
"structure_string": "Li4 Ti3 Co3 Sn2 O16\n1.0\n2.965394 5.041263 0.000000\n-2.965394 5.041263 0.000000\n0.000000 0.018359 9.752738\nLi Ti Co Sn O\n4 3 3 2 16\ndirect\n0.668696 0.668696 0.109004 Li\n0.991062 0.991062 0.007303 Li\n0.996011 0.996011 0.507044 Li\n0.333439 0.333439 0.598810 Li\n0.169250 0.169250 0.285059 Ti\n0.341172 0.833044 0.784388 Ti\n0.833044 0.341172 0.784388 Ti\n0.825508 0.825508 0.787958 Co\n0.169278 0.658498 0.285948 Co\n0.658498 0.169278 0.285948 Co\n0.667334 0.667334 0.503835 Sn\n0.341612 0.341612 0.013825 Sn\n0.317666 0.838690 0.396215 O\n0.514582 0.514582 0.665774 O\n0.659874 0.659874 0.895877 O\n0.996892 0.996892 0.695111 O\n0.996683 0.996683 0.193409 O\n0.838690 0.317666 0.396215 O\n0.495849 0.967104 0.652247 O\n0.967104 0.495849 0.652247 O\n0.166189 0.166189 0.897569 O\n0.842102 0.842102 0.394262 O\n0.035712 0.482864 0.164643 O\n0.482864 0.035712 0.164643 O\n0.333908 0.333908 0.390435 O\n0.177068 0.676362 0.902010 O\n0.484211 0.484211 0.174996 O\n0.676362 0.177067 0.902010 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn-Ti",
"density": 4.792516348079811,
"density_atomic": 0.09602398358785874,
"volume": 291.5938180629731,
"volume_molar": 6.271496489718053,
"formula_full": "Li4 Ti3 Co3 Sn2 O16",
"formula_reduced": "Li4Ti3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -206.66224052,
"energy_per_atom": -7.380794304285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.75624052,
"band_gap": 0.2186000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0005672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.390000Z",
"spacegroup": 8
},
{
"id": "mp-779200",
"created_at": "2022-09-04T14:47:34.909861Z",
"structure_string": "Li4 Nb2 Cr3 Ni3 O16\n1.0\n5.927352 0.000000 0.000000\n-2.946905 5.151080 0.000000\n-0.017437 -0.061539 9.658316\nLi Nb Cr Ni O\n4 2 3 3 16\ndirect\n0.322041 0.661580 0.899038 Li\n0.007026 0.001964 0.989765 Li\n0.002938 0.998983 0.494676 Li\n0.667478 0.338034 0.399555 Li\n0.335331 0.660600 0.499754 Nb\n0.683259 0.343244 0.995192 Nb\n0.186595 0.840159 0.221222 Cr\n0.175052 0.342302 0.215984 Cr\n0.348424 0.170748 0.725988 Cr\n0.661833 0.829670 0.211788 Ni\n0.827039 0.658382 0.711865 Ni\n0.826348 0.167717 0.712026 Ni\n0.177319 0.839586 0.592592 O\n0.039280 0.523837 0.339489 O\n0.309709 0.662756 0.107337 O\n0.015002 0.001074 0.304357 O\n0.015375 0.007076 0.798620 O\n0.174129 0.333571 0.593677 O\n0.472669 0.965940 0.338742 O\n0.475414 0.516821 0.340303 O\n0.337183 0.167219 0.098487 O\n0.671043 0.836321 0.588246 O\n0.498964 0.465225 0.846296 O\n0.498802 0.032466 0.844795 O\n0.635037 0.318584 0.608466 O\n0.843427 0.672809 0.093121 O\n0.953471 0.476409 0.844340 O\n0.839810 0.167219 0.092121 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Nb-Ni-O",
"density": 4.514043099563584,
"density_atomic": 0.09495057675538543,
"volume": 294.89025719279675,
"volume_molar": 6.342395134170087,
"formula_full": "Li4 Nb2 Cr3 Ni3 O16",
"formula_reduced": "Li4Nb2Cr3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -214.91856289,
"energy_per_atom": -7.675662960357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.30656289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.758000Z",
"spacegroup": 1
},
{
"id": "mp-776772",
"created_at": "2022-09-04T14:47:34.151518Z",
"structure_string": "Li4 Ti2 Cr3 Sn3 O16\n1.0\n3.061264 5.285143 0.000000\n-3.061264 5.285143 0.000000\n0.000000 0.119004 9.654499\nLi Ti Cr Sn O\n4 2 3 3 16\ndirect\n0.671106 0.671106 0.889392 Li\n0.988695 0.988695 0.990995 Li\n0.992169 0.992169 0.500609 Li\n0.334548 0.334548 0.398871 Li\n0.675473 0.675473 0.499935 Ti\n0.343150 0.343150 0.983261 Ti\n0.829163 0.829163 0.214287 Cr\n0.659706 0.172405 0.713873 Cr\n0.172405 0.659706 0.713873 Cr\n0.830237 0.338322 0.214370 Sn\n0.338322 0.830237 0.214370 Sn\n0.170532 0.170532 0.713948 Sn\n0.830773 0.334157 0.593686 O\n0.517110 0.517110 0.345782 O\n0.670711 0.670711 0.098088 O\n0.993990 0.993990 0.315178 O\n0.995898 0.995898 0.806894 O\n0.334157 0.830773 0.593686 O\n0.957704 0.525811 0.343921 O\n0.525811 0.957704 0.343921 O\n0.162639 0.162639 0.092649 O\n0.829689 0.829689 0.599803 O\n0.485675 0.043179 0.844638 O\n0.043179 0.485675 0.844638 O\n0.338735 0.338735 0.604257 O\n0.666967 0.164850 0.096489 O\n0.479834 0.479834 0.839354 O\n0.164850 0.666967 0.096489 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Li-O-Sn-Ti",
"density": 4.7392013052853486,
"density_atomic": 0.08962739356797958,
"volume": 312.4044880180843,
"volume_molar": 6.719085003216561,
"formula_full": "Li4 Ti2 Cr3 Sn3 O16",
"formula_reduced": "Li4Ti2Cr3Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -212.60621415,
"energy_per_atom": -7.593079076785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.61721415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.993628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.205000Z",
"spacegroup": 8
},
{
"id": "mp-754563",
"created_at": "2022-09-04T14:47:26.339163Z",
"structure_string": "Li4 Ti2 Mn3 Cu3 O16\n1.0\n5.824568 0.000000 0.000000\n-2.876946 5.093017 0.000000\n-0.070859 -0.152234 9.493548\nLi Ti Mn Cu O\n4 2 3 3 16\ndirect\n0.672973 0.338843 0.103164 Li\n0.000066 0.998982 0.003108 Li\n0.000203 0.000565 0.506905 Li\n0.333450 0.670467 0.605683 Li\n0.659568 0.319114 0.509138 Ti\n0.333549 0.659187 0.999648 Ti\n0.827360 0.655611 0.783954 Mn\n0.660273 0.829783 0.285125 Mn\n0.167677 0.828467 0.285103 Mn\n0.828551 0.167682 0.785436 Cu\n0.338817 0.168246 0.786044 Cu\n0.174207 0.339833 0.284784 Cu\n0.811554 0.146719 0.409742 O\n0.517240 0.042331 0.649810 O\n0.671431 0.340332 0.891450 O\n0.993860 0.989457 0.694927 O\n0.993942 0.993514 0.192997 O\n0.327438 0.156869 0.405610 O\n0.962728 0.495048 0.656200 O\n0.528607 0.494776 0.657628 O\n0.168976 0.334857 0.914889 O\n0.836641 0.670575 0.395805 O\n0.506678 0.544934 0.155225 O\n0.044914 0.532450 0.160687 O\n0.339994 0.674919 0.390589 O\n0.663761 0.819292 0.903213 O\n0.481199 0.969364 0.170069 O\n0.154640 0.817782 0.905230 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O-Ti",
"density": 4.333451121649629,
"density_atomic": 0.09942386344560884,
"volume": 281.62253034270566,
"volume_molar": 6.057037567539803,
"formula_full": "Li4 Ti2 Mn3 Cu3 O16",
"formula_reduced": "Li4Ti2Mn3Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -199.77414971,
"energy_per_atom": -7.134791061071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.77814971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.867000Z",
"spacegroup": 1
},
{
"id": "mp-777053",
"created_at": "2022-09-04T14:39:19.955860Z",
"structure_string": "Li4 Mn3 Fe2 Sn3 O16\n1.0\n6.103796 0.000000 0.000000\n3.029174 5.324412 0.000000\n0.168986 0.029544 9.640162\nLi Mn Fe Sn O\n4 3 2 3 16\ndirect\n0.325406 0.332312 0.114198 Li\n0.018228 0.013260 0.006867 Li\n0.011154 0.010049 0.498572 Li\n0.661182 0.666502 0.604401 Li\n0.168401 0.169539 0.779757 Mn\n0.341942 0.830454 0.286197 Mn\n0.825117 0.340471 0.283245 Mn\n0.334181 0.326630 0.503979 Fe\n0.656400 0.662299 0.009962 Fe\n0.168651 0.658414 0.787611 Sn\n0.658815 0.168422 0.788670 Sn\n0.833041 0.828094 0.286646 Sn\n0.171479 0.674942 0.401619 O\n0.482644 0.477991 0.653508 O\n0.336936 0.340175 0.909005 O\n0.991729 0.989752 0.681445 O\n0.024784 0.987569 0.190789 O\n0.679697 0.169733 0.398584 O\n0.039096 0.470582 0.657646 O\n0.471189 0.039392 0.659861 O\n0.835736 0.837534 0.912623 O\n0.182378 0.152530 0.395399 O\n0.510080 0.957880 0.160761 O\n0.953358 0.508969 0.161453 O\n0.643416 0.680526 0.398103 O\n0.328056 0.843614 0.897143 O\n0.503247 0.535878 0.164448 O\n0.843357 0.326787 0.899670 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-Mn-O-Sn",
"density": 4.857051949066114,
"density_atomic": 0.08937211493250131,
"volume": 313.29682665725346,
"volume_molar": 6.738277106397502,
"formula_full": "Li4 Mn3 Fe2 Sn3 O16",
"formula_reduced": "Li4Mn3Fe2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -199.60507131,
"energy_per_atom": -7.128752546785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.09707131,
"band_gap": 0.2812999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0008069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.598000Z",
"spacegroup": 1
},
{
"id": "mp-774252",
"created_at": "2022-09-04T14:39:27.536147Z",
"structure_string": "Li4 Cr2 Fe3 Sb3 O16\n1.0\n6.119797 0.000000 0.000000\n-3.011532 5.357903 0.000000\n-0.076968 -0.306119 9.706419\nLi Cr Fe Sb O\n4 2 3 3 16\ndirect\n0.342417 0.675817 0.118740 Li\n0.014549 0.028638 0.014144 Li\n0.012935 0.020124 0.496382 Li\n0.675718 0.350461 0.597224 Li\n0.321043 0.653305 0.505717 Cr\n0.655741 0.307586 0.024395 Cr\n0.167888 0.335617 0.785118 Fe\n0.334914 0.165629 0.288198 Fe\n0.827000 0.165100 0.287870 Fe\n0.168786 0.830595 0.785748 Sb\n0.661542 0.829868 0.784960 Sb\n0.825916 0.653873 0.286551 Sb\n0.149990 0.818596 0.402288 O\n0.480017 0.967225 0.661920 O\n0.344807 0.685375 0.899419 O\n0.988998 0.981495 0.681835 O\n0.978987 0.978615 0.193564 O\n0.665105 0.826372 0.400751 O\n0.041163 0.534280 0.659020 O\n0.493716 0.534465 0.658264 O\n0.843590 0.681302 0.896077 O\n0.156194 0.329973 0.403660 O\n0.533325 0.489591 0.150393 O\n0.958475 0.475838 0.155141 O\n0.683987 0.348144 0.398333 O\n0.318789 0.145150 0.900975 O\n0.528821 0.041888 0.156485 O\n0.825287 0.145076 0.898988 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Fe",
"Sb",
"O"
],
"chemical_system": "Cr-Fe-Li-O-Sb",
"density": 4.802983055134365,
"density_atomic": 0.0879765917897801,
"volume": 318.26647782521457,
"volume_molar": 6.845162602331645,
"formula_full": "Li4 Cr2 Fe3 Sb3 O16",
"formula_reduced": "Li4Cr2Fe3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -200.20832841,
"energy_per_atom": -7.150297443214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.45032841,
"band_gap": 0.5442999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9977929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.384000Z",
"spacegroup": 1
},
{
"id": "mp-777892",
"created_at": "2022-09-04T14:39:22.633214Z",
"structure_string": "Li4 V2 Fe3 Sb3 O16\n1.0\n6.135425 0.000000 0.000000\n-2.997312 5.363294 0.000000\n-0.189652 -0.142327 9.770776\nLi V Fe Sb O\n4 2 3 3 16\ndirect\n0.326190 0.659785 0.882872 Li\n0.973205 0.987676 0.987734 Li\n0.984251 0.990535 0.503261 Li\n0.649098 0.323977 0.401269 Li\n0.349044 0.679508 0.499031 V\n0.694275 0.344803 0.975851 V\n0.664606 0.832120 0.214844 Fe\n0.834355 0.664204 0.712129 Fe\n0.833028 0.171355 0.712946 Fe\n0.169999 0.832831 0.213902 Sb\n0.170606 0.339026 0.214884 Sb\n0.342944 0.170738 0.714132 Sb\n0.180162 0.852505 0.597363 O\n0.035427 0.521869 0.337427 O\n0.314799 0.655703 0.100643 O\n0.018305 0.011871 0.317670 O\n0.016030 0.016790 0.807405 O\n0.171456 0.330518 0.600495 O\n0.468081 0.960180 0.337524 O\n0.465879 0.504900 0.339474 O\n0.317477 0.157166 0.102705 O\n0.669706 0.842588 0.595479 O\n0.505557 0.460955 0.850060 O\n0.520036 0.035063 0.839830 O\n0.653588 0.318793 0.602815 O\n0.858069 0.687057 0.100709 O\n0.957670 0.468895 0.844192 O\n0.856157 0.178890 0.101193 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb-V",
"density": 4.743516743198429,
"density_atomic": 0.08708687733574734,
"volume": 321.5180157631693,
"volume_molar": 6.91509552786323,
"formula_full": "Li4 V2 Fe3 Sb3 O16",
"formula_reduced": "Li4V2Fe3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -197.72159556,
"energy_per_atom": -7.0614855557142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.56159556,
"band_gap": 0.5435999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8130441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.392000Z",
"spacegroup": 1
},
{
"id": "mp-771394",
"created_at": "2022-09-04T14:39:19.094634Z",
"structure_string": "Li4 Ti3 Mn3 Cr2 O16\n1.0\n2.990080 5.080094 0.000000\n-2.990080 5.080094 0.000000\n0.000000 0.063266 9.583949\nLi Ti Mn Cr O\n4 3 3 2 16\ndirect\n0.671358 0.671358 0.109726 Li\n0.999015 0.999015 0.004779 Li\n0.991721 0.991721 0.503190 Li\n0.330602 0.330602 0.606496 Li\n0.337779 0.831764 0.785539 Ti\n0.831764 0.337779 0.785539 Ti\n0.167083 0.167083 0.288281 Ti\n0.830930 0.830930 0.788160 Mn\n0.171890 0.658542 0.286390 Mn\n0.658542 0.171890 0.286390 Mn\n0.664589 0.664589 0.513606 Cr\n0.339465 0.339465 0.017482 Cr\n0.321727 0.838431 0.396426 O\n0.517082 0.517082 0.664765 O\n0.669484 0.669484 0.893704 O\n0.996385 0.996385 0.690804 O\n0.997599 0.997599 0.191751 O\n0.838431 0.321727 0.396426 O\n0.508048 0.956253 0.654801 O\n0.956253 0.508048 0.654801 O\n0.166257 0.166257 0.893181 O\n0.831266 0.831266 0.398194 O\n0.044861 0.478435 0.163265 O\n0.478435 0.044861 0.163265 O\n0.331871 0.331871 0.394383 O\n0.181655 0.672588 0.901481 O\n0.484631 0.484631 0.158165 O\n0.672588 0.181655 0.901481 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O-Ti",
"density": 3.9703628598035667,
"density_atomic": 0.09616764594390255,
"volume": 291.15821360890163,
"volume_molar": 6.262127663510548,
"formula_full": "Li4 Ti3 Mn3 Cr2 O16",
"formula_reduced": "Li4Ti3Mn3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -230.1481156,
"energy_per_atom": -8.219575557142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.1541156,
"band_gap": 0.0773000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0011535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.499000Z",
"spacegroup": 8
},
{
"id": "mp-776121",
"created_at": "2022-09-04T14:39:24.062817Z",
"structure_string": "Li4 V3 Fe3 Sn2 O16\n1.0\n5.959663 0.023917 0.022434\n-2.959033 5.106793 0.008807\n0.036494 0.037984 9.862942\nLi V Fe Sn O\n4 3 3 2 16\ndirect\n0.341227 0.670812 0.894851 Li\n0.996280 0.997886 0.993254 Li\n0.996431 0.997683 0.493290 Li\n0.675646 0.337735 0.390966 Li\n0.825423 0.647486 0.714607 V\n0.653235 0.826546 0.219311 V\n0.825111 0.178137 0.714741 V\n0.167723 0.826682 0.212735 Fe\n0.167280 0.340561 0.212646 Fe\n0.331564 0.165744 0.714942 Fe\n0.332720 0.666446 0.490633 Sn\n0.662313 0.331434 0.995084 Sn\n0.151966 0.829911 0.603580 O\n0.040975 0.520335 0.342991 O\n0.366540 0.683036 0.103902 O\n0.976184 0.988439 0.305910 O\n0.973597 0.986320 0.804377 O\n0.151142 0.321713 0.603653 O\n0.496854 0.968333 0.340900 O\n0.496940 0.528650 0.340496 O\n0.316634 0.158419 0.095843 O\n0.675670 0.838403 0.606802 O\n0.532414 0.490793 0.834429 O\n0.532903 0.041949 0.834761 O\n0.684297 0.342671 0.600960 O\n0.829874 0.674998 0.101369 O\n0.969397 0.484382 0.839471 O\n0.829660 0.154797 0.101334 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn-V",
"density": 4.644597757770703,
"density_atomic": 0.09306479530475992,
"volume": 300.8656485871828,
"volume_molar": 6.470911734431107,
"formula_full": "Li4 V3 Fe3 Sn2 O16",
"formula_reduced": "Li4V3Fe3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -208.16752387,
"energy_per_atom": -7.434554423928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.30752387,
"band_gap": 0.3037999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0000647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.175000Z",
"spacegroup": 8
},
{
"id": "mp-849709",
"created_at": "2022-09-04T14:39:06.109194Z",
"structure_string": "Li4 Ti3 V2 Cu3 O16\n1.0\n2.959434 5.122263 0.000000\n-2.959434 5.122263 0.000000\n0.000000 0.173945 9.734021\nLi Ti V Cu O\n4 3 2 3 16\ndirect\n0.673364 0.673364 0.093504 Li\n0.993014 0.993014 0.016210 Li\n0.996917 0.996917 0.506354 Li\n0.335384 0.335384 0.593816 Li\n0.345439 0.846052 0.777546 Ti\n0.846052 0.345439 0.777546 Ti\n0.181532 0.181532 0.262924 Ti\n0.661664 0.661664 0.500835 V\n0.361626 0.361626 0.013817 V\n0.828733 0.828733 0.791058 Cu\n0.172633 0.662158 0.296823 Cu\n0.662158 0.172633 0.296823 Cu\n0.350388 0.826697 0.413274 O\n0.517157 0.517157 0.665821 O\n0.661941 0.661941 0.890805 O\n0.995067 0.995067 0.697223 O\n0.000383 0.000383 0.210128 O\n0.826697 0.350388 0.413274 O\n0.496017 0.962727 0.652406 O\n0.962727 0.496017 0.652406 O\n0.159953 0.159953 0.895120 O\n0.817482 0.817482 0.429864 O\n0.036548 0.470869 0.149591 O\n0.470869 0.036548 0.149591 O\n0.329270 0.329270 0.388295 O\n0.181508 0.650855 0.911891 O\n0.483953 0.483953 0.133313 O\n0.650855 0.181508 0.911891 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-Ti-V",
"density": 4.050552138802368,
"density_atomic": 0.09487793516115617,
"volume": 295.1160346443062,
"volume_molar": 6.347251075575173,
"formula_full": "Li4 Ti3 V2 Cu3 O16",
"formula_reduced": "Li4Ti3V2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -207.58149,
"energy_per_atom": -7.413624642857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.18949,
"band_gap": 0.0549999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0004355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.155000Z",
"spacegroup": 8
}
]
}