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=is_gap_direct&page=69",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=67",
"results": [
{
"id": "mp-1198267",
"created_at": "2022-09-04T14:46:21.298973Z",
"structure_string": "Pr4 S6 O40\n1.0\n3.336739 6.752816 0.000000\n-3.336739 6.752816 0.000000\n0.000000 3.711962 19.158857\nPr S O\n4 6 40\ndirect\n0.809833 0.784438 0.881976 Pr\n0.784438 0.809833 0.381976 Pr\n0.075702 0.110885 0.104022 Pr\n0.110885 0.075702 0.604022 Pr\n0.274115 0.654039 0.754689 S\n0.654039 0.274115 0.254689 S\n0.163114 0.153379 0.914495 S\n0.153379 0.163114 0.414495 S\n0.704040 0.764690 0.081114 S\n0.764690 0.704040 0.581114 S\n0.137203 0.048725 0.984375 O\n0.048725 0.137203 0.484375 O\n0.075549 0.118205 0.859774 O\n0.118205 0.075549 0.359774 O\n0.044552 0.395597 0.922329 O\n0.395597 0.044552 0.422329 O\n0.405340 0.047842 0.894434 O\n0.047842 0.405340 0.394434 O\n0.740524 0.813739 0.004976 O\n0.813739 0.740524 0.504976 O\n0.751117 0.875807 0.122320 O\n0.875807 0.751117 0.622320 O\n0.460081 0.859787 0.098478 O\n0.859787 0.460081 0.598478 O\n0.839114 0.517004 0.096541 O\n0.517004 0.839114 0.596541 O\n0.472804 0.464172 0.723247 O\n0.464172 0.472804 0.223247 O\n0.204055 0.876419 0.722894 O\n0.876419 0.204055 0.222894 O\n0.084373 0.645307 0.778663 O\n0.645307 0.084373 0.278663 O\n0.367481 0.631845 0.839878 O\n0.631845 0.367481 0.339878 O\n0.249154 0.295006 0.158106 O\n0.295006 0.249154 0.658106 O\n0.305694 0.384735 0.109740 O\n0.384735 0.305694 0.609740 O\n0.069327 0.806154 0.147855 O\n0.806154 0.069327 0.647855 O\n0.218764 0.668328 0.892368 O\n0.668328 0.218764 0.392368 O\n0.659552 0.344889 0.019974 O\n0.344889 0.659552 0.519974 O\n0.753906 0.653398 0.291721 O\n0.653398 0.753906 0.791721 O\n0.774681 0.126374 0.887685 O\n0.126374 0.774681 0.387685 O\n0.575612 0.519051 0.980928 O\n0.519051 0.575612 0.480928 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Pr",
"S",
"O"
],
"chemical_system": "O-Pr-S",
"density": 2.6848913316239025,
"density_atomic": 0.05791129265619476,
"volume": 863.3894652781768,
"volume_molar": 10.398905781212626,
"formula_full": "Pr4 S6 O40",
"formula_reduced": "Pr2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -298.39480402,
"energy_per_atom": -5.967896080399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.95480402,
"band_gap": 0.0431,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0064755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.368000Z",
"spacegroup": 9
},
{
"id": "mp-1221071",
"created_at": "2022-09-04T14:46:21.309438Z",
"structure_string": "Nd8 Cr6 Fe50 B4\n1.0\n8.764949 -0.016691 0.000000\n-0.016691 8.764949 0.000000\n0.000000 0.000000 12.137017\nNd Cr Fe B\n8 6 50 4\ndirect\n0.233933 0.766067 0.499463 Nd\n0.766067 0.233933 0.499463 Nd\n0.266470 0.266470 0.000491 Nd\n0.733530 0.733530 0.000491 Nd\n0.641871 0.641871 0.499571 Nd\n0.358129 0.358129 0.499571 Nd\n0.857721 0.142279 0.000694 Nd\n0.142279 0.857721 0.000694 Nd\n0.678050 0.678050 0.245120 Cr\n0.321950 0.321950 0.245120 Cr\n0.500000 0.500000 0.117303 Cr\n0.000000 0.000000 0.620327 Cr\n0.500000 0.500000 0.879252 Cr\n0.000000 0.000000 0.377796 Cr\n0.402030 0.597970 0.293884 Fe\n0.597970 0.402030 0.293884 Fe\n0.099522 0.099522 0.793947 Fe\n0.900478 0.900478 0.793947 Fe\n0.599678 0.400322 0.705525 Fe\n0.400322 0.599678 0.705525 Fe\n0.899589 0.899589 0.206661 Fe\n0.100411 0.100411 0.206661 Fe\n0.140494 0.537696 0.323810 Fe\n0.859506 0.462304 0.323810 Fe\n0.359892 0.037640 0.824130 Fe\n0.640108 0.962360 0.824130 Fe\n0.859832 0.462002 0.675589 Fe\n0.140168 0.537998 0.675589 Fe\n0.640827 0.961296 0.176452 Fe\n0.359173 0.038704 0.176452 Fe\n0.537696 0.140494 0.323810 Fe\n0.462304 0.859506 0.323810 Fe\n0.037640 0.359892 0.824130 Fe\n0.962360 0.640108 0.824130 Fe\n0.462002 0.859832 0.675589 Fe\n0.537998 0.140168 0.675589 Fe\n0.961296 0.640827 0.176452 Fe\n0.038704 0.359173 0.176452 Fe\n0.932590 0.723010 0.372752 Fe\n0.067410 0.276990 0.372752 Fe\n0.567142 0.223463 0.873522 Fe\n0.432858 0.776537 0.873522 Fe\n0.066708 0.276373 0.626380 Fe\n0.933292 0.723627 0.626380 Fe\n0.433314 0.776770 0.128619 Fe\n0.566686 0.223230 0.128619 Fe\n0.723010 0.932590 0.372752 Fe\n0.276990 0.067410 0.372752 Fe\n0.223463 0.567142 0.873522 Fe\n0.776537 0.432858 0.873522 Fe\n0.276373 0.066708 0.626380 Fe\n0.723627 0.933292 0.626380 Fe\n0.776770 0.433314 0.128619 Fe\n0.223230 0.566686 0.128619 Fe\n0.000000 0.500000 0.499108 Fe\n0.500000 0.000000 0.001063 Fe\n0.500000 0.000000 0.499108 Fe\n0.000000 0.500000 0.001063 Fe\n0.181230 0.818770 0.254146 Fe\n0.818770 0.181230 0.254146 Fe\n0.318040 0.318040 0.753726 Fe\n0.681960 0.681960 0.753726 Fe\n0.818305 0.181695 0.745858 Fe\n0.181695 0.818305 0.745858 Fe\n0.874129 0.874129 0.499395 B\n0.125871 0.125871 0.499395 B\n0.626708 0.373292 0.001500 B\n0.373292 0.626708 0.001500 B\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Nd",
"Cr",
"Fe",
"B"
],
"chemical_system": "B-Cr-Fe-Nd",
"density": 7.660381916378117,
"density_atomic": 0.07292891299877637,
"volume": 932.4148297828178,
"volume_molar": 8.25754904656407,
"formula_full": "Nd8 Cr6 Fe50 B4",
"formula_reduced": "Nd4Cr3Fe25B2",
"formula_anonymous": "A2B3C4D25",
"energy": -546.63970598,
"energy_per_atom": -8.038819205588236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.63970598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 102.29536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.829000Z",
"spacegroup": 35
},
{
"id": "mp-985450",
"created_at": "2022-09-04T14:46:21.448396Z",
"structure_string": "Ca1 Ac1 In2\n1.0\n0.000000 4.011272 4.011272\n4.011272 0.000000 4.011272\n4.011272 4.011272 0.000000\nCa Ac In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Ac",
"In"
],
"chemical_system": "Ac-Ca-In",
"density": 6.389680848926391,
"density_atomic": 0.030987294497041552,
"volume": 129.08516425601118,
"volume_molar": 19.434225729435497,
"formula_full": "Ca1 Ac1 In2",
"formula_reduced": "CaAcIn2",
"formula_anonymous": "ABC2",
"energy": -13.40456939,
"energy_per_atom": -3.3511423475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.40456939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.078000Z",
"spacegroup": 225
},
{
"id": "mp-1194565",
"created_at": "2022-09-04T14:46:21.499112Z",
"structure_string": "Ni2 H24 N4 O24\n1.0\n5.887794 0.000000 0.000000\n-1.554837 7.520978 0.000000\n-1.766926 -3.600855 11.169719\nNi H N O\n2 24 4 24\ndirect\n0.324171 0.854707 0.768431 Ni\n0.675829 0.145293 0.231569 Ni\n0.299646 0.514649 0.626108 H\n0.700354 0.485351 0.373892 H\n0.342173 0.659208 0.555318 H\n0.657827 0.340792 0.444682 H\n0.791566 0.899200 0.813227 H\n0.208434 0.100800 0.186773 H\n0.736283 0.095370 0.865802 H\n0.263717 0.904630 0.134198 H\n0.281440 0.066200 0.978625 H\n0.718560 0.933800 0.021375 H\n0.338566 0.190796 0.893432 H\n0.661434 0.809204 0.106568 H\n0.529237 0.055250 0.641173 H\n0.470763 0.944750 0.358827 H\n0.279859 0.106060 0.639919 H\n0.720141 0.893940 0.360081 H\n0.890963 0.623846 0.665201 H\n0.109037 0.376154 0.334799 H\n0.911058 0.797248 0.617019 H\n0.088942 0.202752 0.382981 H\n0.350840 0.581596 0.869378 H\n0.649160 0.418404 0.130622 H\n0.104760 0.641148 0.880173 H\n0.895240 0.358852 0.119827 H\n0.704524 0.442765 0.872749 N\n0.295476 0.557235 0.127251 N\n0.916322 0.239181 0.607786 N\n0.083678 0.760819 0.392214 N\n0.391327 0.642092 0.633905 O\n0.608673 0.357908 0.366095 O\n0.683312 0.959232 0.856156 O\n0.316688 0.040768 0.143844 O\n0.251007 0.066688 0.894742 O\n0.748993 0.933312 0.105258 O\n0.364417 0.010387 0.649873 O\n0.635583 0.989613 0.350127 O\n0.954389 0.760546 0.688563 O\n0.045611 0.239454 0.311437 O\n0.271422 0.685017 0.873153 O\n0.728578 0.314983 0.126847 O\n0.798856 0.607218 0.875799 O\n0.201144 0.392782 0.124201 O\n0.480217 0.395298 0.866879 O\n0.519783 0.604702 0.133121 O\n0.828988 0.327674 0.875115 O\n0.171012 0.672326 0.124885 O\n0.792965 0.355268 0.600189 O\n0.207035 0.644732 0.399811 O\n0.828221 0.088463 0.625479 O\n0.171779 0.911537 0.374521 O\n0.132174 0.274945 0.596425 O\n0.867826 0.725055 0.403575 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ni",
"H",
"N",
"O"
],
"chemical_system": "H-N-Ni-O",
"density": 1.9525253281981303,
"density_atomic": 0.10917534859428067,
"volume": 494.61715208875347,
"volume_molar": 5.516026133682966,
"formula_full": "Ni2 H24 N4 O24",
"formula_reduced": "NiH12(NO6)2",
"formula_anonymous": "AB2C12D12",
"energy": -307.80078594,
"energy_per_atom": -5.7000145544444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.23078594,
"band_gap": 3.1523,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.961836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.375000Z",
"spacegroup": 2
},
{
"id": "mp-866606",
"created_at": "2022-09-04T14:46:21.270793Z",
"structure_string": "Ca12 Sn12 S36\n1.0\n7.033019 0.000000 0.000000\n0.000000 8.879264 0.000000\n0.000000 5.706211 24.359281\nCa Sn S\n12 12 36\ndirect\n0.240649 0.942022 0.547444 Ca\n0.740649 0.057978 0.952556 Ca\n0.759351 0.057978 0.452556 Ca\n0.259351 0.942022 0.047444 Ca\n0.849009 0.648797 0.674054 Ca\n0.349009 0.351203 0.825946 Ca\n0.150991 0.351203 0.325946 Ca\n0.650991 0.648797 0.174054 Ca\n0.327911 0.860419 0.712853 Ca\n0.827911 0.139581 0.787147 Ca\n0.672089 0.139581 0.287147 Ca\n0.172089 0.860419 0.212853 Ca\n0.781868 0.179830 0.600487 Sn\n0.281868 0.820170 0.899513 Sn\n0.218132 0.820170 0.399513 Sn\n0.718132 0.179830 0.100487 Sn\n0.723629 0.580945 0.484740 Sn\n0.223629 0.419055 0.015260 Sn\n0.276371 0.419055 0.515260 Sn\n0.776371 0.580945 0.984740 Sn\n0.379164 0.373343 0.650755 Sn\n0.879164 0.626657 0.849245 Sn\n0.620836 0.626657 0.349245 Sn\n0.120836 0.373343 0.150755 Sn\n0.750012 0.465100 0.596209 S\n0.250012 0.534900 0.903791 S\n0.249988 0.534900 0.403791 S\n0.749988 0.465100 0.096209 S\n0.474285 0.825647 0.468907 S\n0.974285 0.174353 0.031093 S\n0.525715 0.174353 0.531093 S\n0.025715 0.825647 0.968907 S\n0.989141 0.776466 0.488675 S\n0.489141 0.223534 0.011325 S\n0.010859 0.223534 0.511325 S\n0.510859 0.776466 0.988675 S\n0.531914 0.814591 0.621836 S\n0.031914 0.185409 0.878164 S\n0.468086 0.185409 0.378164 S\n0.968086 0.814591 0.121836 S\n0.998846 0.959992 0.638538 S\n0.498846 0.040008 0.861462 S\n0.001154 0.040008 0.361462 S\n0.501154 0.959992 0.138538 S\n0.598044 0.118054 0.694700 S\n0.098044 0.881946 0.805300 S\n0.401956 0.881946 0.305300 S\n0.901956 0.118054 0.194700 S\n0.086358 0.376916 0.729975 S\n0.586358 0.623084 0.770025 S\n0.913642 0.623084 0.270025 S\n0.413642 0.376916 0.229975 S\n0.595558 0.422476 0.735549 S\n0.095558 0.577524 0.764451 S\n0.404442 0.577524 0.264451 S\n0.904442 0.422476 0.235549 S\n0.289146 0.674590 0.632680 S\n0.789146 0.325410 0.867320 S\n0.710854 0.325410 0.367320 S\n0.210854 0.674590 0.132680 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.3400913544965607,
"density_atomic": 0.03944282617858541,
"volume": 1521.189169567561,
"volume_molar": 15.268025502872268,
"formula_full": "Ca12 Sn12 S36",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -293.83930894,
"energy_per_atom": -4.897321815666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.73130894,
"band_gap": 0.5271999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.450000Z",
"spacegroup": 14
},
{
"id": "mp-975274",
"created_at": "2022-09-04T14:46:21.272578Z",
"structure_string": "Rb1 Na1 O3\n1.0\n4.527717 0.000000 0.000000\n0.000000 4.527717 0.000000\n0.000000 0.000000 4.527717\nRb Na O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Na",
"O"
],
"chemical_system": "Na-O-Rb",
"density": 2.7989997391806822,
"density_atomic": 0.0538681651048874,
"volume": 92.81920017629031,
"volume_molar": 11.179405773844742,
"formula_full": "Rb1 Na1 O3",
"formula_reduced": "RbNaO3",
"formula_anonymous": "ABC3",
"energy": -19.67699336,
"energy_per_atom": -3.9353986720000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.61599336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.209000Z",
"spacegroup": 221
},
{
"id": "mp-1113673",
"created_at": "2022-09-04T14:46:21.276847Z",
"structure_string": "Rb2 Na1 Nb1 F6\n1.0\n0.000000 4.422072 4.422072\n4.422072 0.000000 4.422072\n4.422072 4.422072 0.000000\nRb Na Nb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nb\n0.760979 0.239021 0.239021 F\n0.239021 0.239021 0.760979 F\n0.239021 0.760979 0.760979 F\n0.239021 0.760979 0.239021 F\n0.760979 0.239021 0.760979 F\n0.760979 0.760979 0.239021 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Nb",
"F"
],
"chemical_system": "F-Na-Nb-Rb",
"density": 3.8485169767398983,
"density_atomic": 0.0578219289793174,
"volume": 172.94476639783062,
"volume_molar": 10.414977269530544,
"formula_full": "Rb2 Na1 Nb1 F6",
"formula_reduced": "Rb2NaNbF6",
"formula_anonymous": "ABC2D6",
"energy": -54.96763423,
"energy_per_atom": -5.496763423,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.19563423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.867000Z",
"spacegroup": 225
},
{
"id": "mp-1178002",
"created_at": "2022-09-04T14:46:21.281823Z",
"structure_string": "Li4 Fe4 C6 O18\n1.0\n7.501297 0.000000 0.000000\n-2.294650 7.156472 0.000000\n-2.362424 -3.210851 6.434025\nLi Fe C O\n4 4 6 18\ndirect\n0.658655 0.126793 0.385750 Li\n0.386883 0.657137 0.126032 Li\n0.152262 0.156198 0.157553 Li\n0.123809 0.385508 0.658664 Li\n0.964222 0.852658 0.462815 Fe\n0.577163 0.573248 0.582821 Fe\n0.856342 0.464205 0.970221 Fe\n0.462020 0.967860 0.855175 Fe\n0.753981 0.841014 0.075727 C\n0.613204 0.412352 0.201917 C\n0.839924 0.075939 0.752980 C\n0.206081 0.610643 0.412610 C\n0.406032 0.201481 0.606991 C\n0.075439 0.753677 0.841932 C\n0.941474 0.962280 0.222054 O\n0.599669 0.887821 0.086770 O\n0.628738 0.301716 0.041227 O\n0.644817 0.603107 0.243556 O\n0.887936 0.089899 0.601255 O\n0.567170 0.330852 0.317678 O\n0.921297 0.707720 0.671771 O\n0.671033 0.922527 0.710193 O\n0.318340 0.559630 0.326682 O\n0.963665 0.220406 0.940938 O\n0.600977 0.258056 0.644190 O\n0.313443 0.306435 0.548311 O\n0.713982 0.674061 0.921920 O\n0.303519 0.041110 0.627691 O\n0.042902 0.626545 0.306390 O\n0.257368 0.645223 0.604542 O\n0.217881 0.943199 0.963439 O\n0.091274 0.602200 0.891508 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.9384108177757464,
"density_atomic": 0.09264711433114055,
"volume": 345.39661845942845,
"volume_molar": 6.500084544970915,
"formula_full": "Li4 Fe4 C6 O18",
"formula_reduced": "Li2Fe2(CO3)3",
"formula_anonymous": "A2B2C3D9",
"energy": -246.25998626,
"energy_per_atom": -7.695624570625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.86998626,
"band_gap": 3.9898,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.669000Z",
"spacegroup": 1
},
{
"id": "mp-769658",
"created_at": "2022-09-04T14:46:21.283844Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n5.849242 -0.029031 -0.021408\n0.064295 7.306940 5.148730\n-0.000913 -3.377496 4.805593\nLi Ti Fe O\n8 4 4 16\ndirect\n0.246521 0.249849 0.746544 Li\n0.746535 0.249873 0.246486 Li\n0.752704 0.748861 0.247690 Li\n0.252623 0.748897 0.747723 Li\n0.503072 0.032291 0.506058 Li\n0.003114 0.032256 0.005982 Li\n0.998086 0.532199 0.508393 Li\n0.498049 0.532243 0.008418 Li\n0.011848 0.992074 0.530631 Ti\n0.511944 0.992191 0.030671 Ti\n0.990146 0.492241 0.033203 Ti\n0.490141 0.492262 0.533206 Ti\n0.746452 0.252558 0.744097 Fe\n0.253006 0.752652 0.245314 Fe\n0.246164 0.252566 0.244244 Fe\n0.753251 0.752413 0.745555 Fe\n0.241418 0.993819 0.740696 O\n0.741479 0.993833 0.240722 O\n0.759072 0.493952 0.242656 O\n0.259095 0.493933 0.742709 O\n0.997069 0.208337 0.490020 O\n0.497048 0.208328 0.990098 O\n0.001925 0.708267 0.990897 O\n0.501931 0.708197 0.490848 O\n0.998917 0.274497 0.990215 O\n0.498962 0.274462 0.490187 O\n0.999920 0.774109 0.490931 O\n0.499982 0.774045 0.990984 O\n0.254656 0.997243 0.245490 O\n0.754653 0.997233 0.745502 O\n0.245101 0.497186 0.246915 O\n0.745118 0.497124 0.746917 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.927296200971072,
"density_atomic": 0.10419305975225387,
"volume": 307.122183340122,
"volume_molar": 5.779790683102317,
"formula_full": "Li8 Ti4 Fe4 O16",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -241.93763188,
"energy_per_atom": -7.56055099625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.92163188,
"band_gap": 0.79,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.84e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.897000Z",
"spacegroup": 9
},
{
"id": "mp-756595",
"created_at": "2022-09-04T14:46:21.287619Z",
"structure_string": "Li4 Mn5 Sn1 O12\n1.0\n4.485352 2.689836 0.000000\n-4.485352 2.689836 0.000000\n0.000000 0.164352 10.308420\nLi Mn Sn O\n4 5 1 12\ndirect\n0.628700 0.138269 0.747721 Li\n0.861731 0.371300 0.252279 Li\n0.138269 0.628700 0.747721 Li\n0.371300 0.861731 0.252279 Li\n0.836236 0.163764 0.500000 Mn\n0.336423 0.663577 0.000000 Mn\n0.663577 0.336423 0.000000 Mn\n0.163764 0.836236 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.686250 0.045106 0.113126 O\n0.954894 0.313750 0.886874 O\n0.532813 0.170960 0.394097 O\n0.170960 0.532813 0.394097 O\n0.829040 0.467187 0.605903 O\n0.174318 0.174318 0.587237 O\n0.467187 0.829040 0.605903 O\n0.045106 0.686250 0.113126 O\n0.340071 0.340071 0.095684 O\n0.313750 0.954894 0.886874 O\n0.659929 0.659929 0.904316 O\n0.825682 0.825682 0.412763 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.093326361727429,
"density_atomic": 0.08844601034785818,
"volume": 248.73931467879666,
"volume_molar": 6.808832570643853,
"formula_full": "Li4 Mn5 Sn1 O12",
"formula_reduced": "Li4Mn5SnO12",
"formula_anonymous": "AB4C5D12",
"energy": -161.70577738,
"energy_per_atom": -7.3502626081818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.12177738,
"band_gap": 0.0013,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9994678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.787000Z",
"spacegroup": 12
},
{
"id": "mp-555203",
"created_at": "2022-09-04T14:46:21.288860Z",
"structure_string": "Sr10 B6 Cl2 O18\n1.0\n5.046519 -7.206608 0.000000\n5.046519 7.206608 0.000000\n0.000000 0.000000 7.487753\nSr B Cl O\n10 6 2 18\ndirect\n0.761264 0.761264 0.000000 Sr\n0.262113 0.004642 0.936234 Sr\n0.238736 0.238736 0.500000 Sr\n0.634960 0.365040 0.750000 Sr\n0.365040 0.634960 0.250000 Sr\n0.362302 0.637698 0.750000 Sr\n0.737887 0.995358 0.436234 Sr\n0.637698 0.362302 0.250000 Sr\n0.995358 0.737887 0.563766 Sr\n0.004642 0.262113 0.063766 Sr\n0.985278 0.409296 0.470616 B\n0.590704 0.014722 0.029384 B\n0.370160 0.370160 0.000000 B\n0.409296 0.985278 0.529384 B\n0.629840 0.629840 0.500000 B\n0.014722 0.590704 0.970616 B\n0.946748 0.053252 0.750000 Cl\n0.053252 0.946748 0.250000 Cl\n0.490837 0.490837 0.500000 O\n0.444776 0.846961 0.487480 O\n0.509163 0.509163 0.000000 O\n0.303356 0.304842 0.162243 O\n0.846961 0.444776 0.512520 O\n0.028595 0.734668 0.885679 O\n0.971405 0.265332 0.385679 O\n0.696644 0.695158 0.662243 O\n0.304842 0.303356 0.837757 O\n0.153039 0.555224 0.012520 O\n0.521245 0.139206 0.490234 O\n0.734668 0.028595 0.114321 O\n0.695158 0.696644 0.337757 O\n0.478755 0.860794 0.990234 O\n0.555224 0.153039 0.987480 O\n0.860794 0.478755 0.009766 O\n0.265332 0.971405 0.614321 O\n0.139206 0.521245 0.509766 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-O-Sr",
"density": 3.9634663003595945,
"density_atomic": 0.06609950133858561,
"volume": 544.6334582101451,
"volume_molar": 9.110720410964086,
"formula_full": "Sr10 B6 Cl2 O18",
"formula_reduced": "Sr5B3ClO9",
"formula_anonymous": "AB3C5D9",
"energy": -265.76593563,
"energy_per_atom": -7.382387100833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.17193563,
"band_gap": 3.9640999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.494000Z",
"spacegroup": 20
},
{
"id": "mp-1635",
"created_at": "2022-09-04T14:46:33.860130Z",
"structure_string": "Tb1 Mg1\n1.0\n3.798932 0.000000 0.000000\n0.000000 3.798932 0.000000\n0.000000 0.000000 3.798932\nTb Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tb",
"Mg"
],
"chemical_system": "Mg-Tb",
"density": 5.549603419345434,
"density_atomic": 0.03647921096589611,
"volume": 54.82574724189542,
"volume_molar": 16.5084183581438,
"formula_full": "Tb1 Mg1",
"formula_reduced": "TbMg",
"formula_anonymous": "AB",
"energy": -6.40528335,
"energy_per_atom": -3.202641675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.40528335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0329837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.065000Z",
"spacegroup": 221
}
]
}